Entering Link 1 = C:\G09W\l1.exe PID= 2396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 10-Feb-2012 ****************************************** %mem=500MB %chk=D:\Module 3\Diels Alder\TS berny.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; --------------- TS optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.10512 0.13198 0.23373 C 1.41934 0.13137 0.16011 C 0.55061 2.54011 0.23373 C -0.62286 1.56422 0.23451 H -0.95875 -0.59081 0.28758 H -1.58494 2.13727 0.23493 C 2.2394 0.77207 -1.47679 H 3.35912 0.7651 -1.49018 H 1.38363 0.04997 -1.46212 C 1.72103 2.20409 -1.47717 H 2.57679 2.9262 -1.49184 H 0.60131 2.21107 -1.46379 H 0.36944 3.59466 0.23365 H 1.95413 -0.79534 0.15046 H 1.55446 2.16973 0.23326 H 1.9533 1.05767 0.11814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.9397 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.6247 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.1 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.7299 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R12 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R17 R(7,16) 1.6454 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.7189 calculate D2E/DX2 analytically ! ! R21 R(10,16) 1.9782 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 139.7708 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.3549 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 117.5719 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 91.5032 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.0 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.0 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 93.851 calculate D2E/DX2 analytically ! ! A9 A(9,2,14) 87.6264 calculate D2E/DX2 analytically ! ! A10 A(9,2,16) 90.8699 calculate D2E/DX2 analytically ! ! A11 A(14,2,16) 120.0 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 109.0642 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 84.3424 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.0 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.0 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 104.5965 calculate D2E/DX2 analytically ! ! A17 A(12,3,13) 101.0905 calculate D2E/DX2 analytically ! ! A18 A(12,3,15) 84.6191 calculate D2E/DX2 analytically ! ! A19 A(13,3,15) 120.0 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 140.654 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.4724 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 115.5165 calculate D2E/DX2 analytically ! ! A24 A(2,7,10) 99.6075 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 139.4887 calculate D2E/DX2 analytically ! ! A26 A(8,7,10) 110.2543 calculate D2E/DX2 analytically ! ! A27 A(8,7,16) 100.7505 calculate D2E/DX2 analytically ! ! A28 A(9,7,10) 110.2569 calculate D2E/DX2 analytically ! ! A29 A(9,7,16) 88.0717 calculate D2E/DX2 analytically ! ! A30 A(3,10,7) 109.8742 calculate D2E/DX2 analytically ! ! A31 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A32 A(3,10,16) 60.0755 calculate D2E/DX2 analytically ! ! A33 A(7,10,11) 110.2576 calculate D2E/DX2 analytically ! ! A34 A(7,10,12) 110.2551 calculate D2E/DX2 analytically ! ! A35 A(7,10,15) 90.7987 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 139.4872 calculate D2E/DX2 analytically ! ! A37 A(11,10,15) 95.7382 calculate D2E/DX2 analytically ! ! A38 A(11,10,16) 107.1302 calculate D2E/DX2 analytically ! ! A39 A(12,10,15) 83.7613 calculate D2E/DX2 analytically ! ! A40 A(12,10,16) 96.3947 calculate D2E/DX2 analytically ! ! A41 A(15,10,16) 36.6114 calculate D2E/DX2 analytically ! ! A42 A(2,16,10) 118.3418 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.1416 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -91.9046 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 179.9686 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) -0.0314 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 112.8897 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 88.1268 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -2.8877 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 177.0684 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 177.0907 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -2.9532 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 179.4844 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,10) 61.4592 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,8) -53.611 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -171.6361 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,10) -65.5096 calculate D2E/DX2 analytically ! ! D18 D(9,2,16,10) 26.729 calculate D2E/DX2 analytically ! ! D19 D(14,2,16,10) 114.4904 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -120.4911 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,1) 80.4146 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,6) -99.5559 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,1) -0.0295 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,7) -59.5417 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,11) 179.2366 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,16) -81.7351 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,7) 170.9156 calculate D2E/DX2 analytically ! ! D32 D(13,3,10,11) 49.6939 calculate D2E/DX2 analytically ! ! D33 D(13,3,10,16) 148.7222 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,3) 1.1889 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,11) 121.9403 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,12) -58.119 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,15) 25.5252 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -120.6921 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0593 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,15) -96.3557 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,3) 59.2486 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -0.0593 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,15) 83.5849 calculate D2E/DX2 analytically ! ! D46 D(3,10,16,2) 94.9077 calculate D2E/DX2 analytically ! ! D47 D(11,10,16,2) -162.0808 calculate D2E/DX2 analytically ! ! D48 D(12,10,16,2) 51.2952 calculate D2E/DX2 analytically ! ! D49 D(15,10,16,2) 121.7711 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 -0.105120 0.131976 0.233729 2 6 0 1.419336 0.131374 0.160107 3 6 0 0.550607 2.540107 0.233729 4 6 0 -0.622858 1.564218 0.234510 5 1 0 -0.958746 -0.590807 0.287581 6 1 0 -1.584943 2.137274 0.234928 7 6 0 2.239397 0.772073 -1.476793 8 1 0 3.359117 0.765103 -1.490179 9 1 0 1.383628 0.049968 -1.462125 10 6 0 1.721033 2.204086 -1.477175 11 1 0 2.576791 2.926199 -1.491843 12 1 0 0.601314 2.211070 -1.463789 13 1 0 0.369441 3.594659 0.233655 14 1 0 1.954127 -0.795343 0.150460 15 1 0 1.554458 2.169726 0.233256 16 1 0 1.953298 1.057669 0.118141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.561661 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.488587 3.476157 2.181690 0.000000 6 H 2.492206 3.613159 2.173211 1.119821 2.799521 7 C 2.971930 1.939700 2.983931 3.427617 3.898534 8 H 3.920924 2.624463 3.743024 4.412399 4.862392 9 H 2.258100 1.624666 3.125802 3.032740 2.993122 10 C 3.248948 2.658542 2.100000 2.972057 4.255232 11 H 4.240038 3.446692 2.689254 3.882401 5.294874 12 H 2.775473 2.762487 1.729857 2.191172 3.653984 13 H 3.495051 3.619673 1.070000 2.259944 4.391482 14 H 2.259946 1.070000 3.619673 3.495061 2.923263 15 H 2.628045 2.044135 1.070000 2.259944 3.733589 16 H 2.259946 1.070000 2.044145 2.628064 3.350550 6 7 8 9 10 6 H 0.000000 7 C 4.406737 0.000000 8 H 5.413185 1.119822 0.000000 9 H 4.006151 1.119817 2.101133 0.000000 10 C 3.723605 1.522945 2.180404 2.180433 0.000000 11 H 4.574294 2.180440 2.298341 3.114036 1.119814 12 H 2.769622 2.180412 3.114000 2.298343 1.119820 13 H 2.437947 3.793331 4.462752 4.058211 2.586007 14 H 4.596998 2.277306 2.664710 1.907996 3.420541 15 H 3.139569 2.312324 2.863562 2.719719 1.718866 16 H 3.701126 1.645367 2.156064 1.958884 1.978194 11 12 13 14 15 11 H 0.000000 12 H 2.101120 0.000000 13 H 2.880378 2.202135 0.000000 14 H 4.115184 3.670752 4.668005 0.000000 15 H 2.143217 1.946832 1.853294 2.993029 0.000000 16 H 2.544051 2.379222 2.993036 1.853294 1.187011 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 -1.238676 -1.052598 -0.191641 2 6 0 0.089687 -1.219446 0.541163 3 6 0 -0.584068 1.251808 0.508553 4 6 0 -1.617422 0.421434 -0.247777 5 1 0 -2.019265 -1.674925 -0.698970 6 1 0 -2.407458 1.097327 -0.663723 7 6 0 1.680748 -0.509469 -0.311420 8 1 0 2.634516 -0.642708 0.260046 9 1 0 0.919222 -1.126798 -0.852691 10 6 0 1.302081 0.964529 -0.368894 11 1 0 2.063597 1.581868 0.172372 12 1 0 0.348314 1.097782 -0.940358 13 1 0 -0.693418 2.314375 0.570964 14 1 0 0.508580 -2.195045 0.673963 15 1 0 0.249740 0.771396 0.976386 16 1 0 0.602073 -0.360819 0.922110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9298557 3.4277825 2.3130382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1341391371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.286079494 A.U. after 16 cycles Convg = 0.6279D-08 -V/T = 2.0045 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.89D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.41D-03 2.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.00D-05 2.15D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.29D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-09 6.27D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-11 4.58D-07. Inverted reduced A of dimension 232 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 -- -11.20608 -11.20328 -11.20250 -11.20065 -11.19442 Alpha occ. eigenvalues -- -11.18456 -1.12552 -1.00412 -0.97333 -0.85622 Alpha occ. eigenvalues -- -0.80168 -0.70604 -0.69905 -0.67621 -0.61291 Alpha occ. eigenvalues -- -0.56931 -0.54783 -0.51407 -0.50379 -0.47548 Alpha occ. eigenvalues -- -0.40945 -0.29009 -0.25169 Alpha virt. eigenvalues -- 0.12170 0.13462 0.23931 0.25661 0.28110 Alpha virt. eigenvalues -- 0.28561 0.31549 0.32685 0.33493 0.34594 Alpha virt. eigenvalues -- 0.37735 0.40718 0.42776 0.43405 0.44264 Alpha virt. eigenvalues -- 0.55694 0.64240 0.86375 0.92825 0.95520 Alpha virt. eigenvalues -- 0.96697 0.99030 1.00345 1.02811 1.03414 Alpha virt. eigenvalues -- 1.04090 1.07470 1.12347 1.15022 1.18740 Alpha virt. eigenvalues -- 1.21112 1.21894 1.25995 1.29126 1.30059 Alpha virt. eigenvalues -- 1.31662 1.33993 1.36333 1.40184 1.43013 Alpha virt. eigenvalues -- 1.44457 1.53994 1.58589 1.69237 1.75388 Alpha virt. eigenvalues -- 1.83797 1.89340 2.01413 2.12988 2.27086 Alpha virt. eigenvalues -- 2.36074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257521 0.474614 -0.109006 0.402771 0.386916 -0.007756 2 C 0.474614 5.629958 -0.078028 -0.100129 -0.010756 0.000805 3 C -0.109006 -0.078028 5.600343 0.443382 0.002547 -0.045996 4 C 0.402771 -0.100129 0.443382 5.324399 -0.049178 0.387864 5 H 0.386916 -0.010756 0.002547 -0.049178 0.429690 -0.000298 6 H -0.007756 0.000805 -0.045996 0.387864 -0.000298 0.419313 7 C -0.049345 -0.067134 -0.031204 0.004804 -0.000197 -0.000041 8 H 0.000788 -0.001439 0.000329 -0.000074 0.000000 0.000000 9 H -0.012221 -0.046596 0.005738 0.001034 0.000350 0.000021 10 C 0.002572 -0.084948 -0.007091 -0.039489 -0.000128 0.000330 11 H 0.000019 0.002295 -0.005711 0.000536 0.000000 -0.000005 12 H 0.004326 0.011829 -0.044696 -0.016674 0.000098 0.000106 13 H 0.001699 0.001083 0.388364 -0.032496 -0.000026 0.000629 14 H -0.030342 0.385805 0.001135 0.002112 -0.000163 -0.000011 15 H -0.000083 -0.025716 0.400411 -0.039786 0.000007 0.001254 16 H -0.035068 0.415139 -0.016422 -0.003255 0.000606 0.000105 7 8 9 10 11 12 1 C -0.049345 0.000788 -0.012221 0.002572 0.000019 0.004326 2 C -0.067134 -0.001439 -0.046596 -0.084948 0.002295 0.011829 3 C -0.031204 0.000329 0.005738 -0.007091 -0.005711 -0.044696 4 C 0.004804 -0.000074 0.001034 -0.039489 0.000536 -0.016674 5 H -0.000197 0.000000 0.000350 -0.000128 0.000000 0.000098 6 H -0.000041 0.000000 0.000021 0.000330 -0.000005 0.000106 7 C 5.840768 0.380480 0.371520 0.358697 -0.054344 -0.051697 8 H 0.380480 0.426364 -0.001612 -0.054895 0.001966 0.001634 9 H 0.371520 -0.001612 0.388964 -0.049071 0.001483 0.000600 10 C 0.358697 -0.054895 -0.049071 5.806964 0.379194 0.369556 11 H -0.054344 0.001966 0.001483 0.379194 0.433105 -0.000007 12 H -0.051697 0.001634 0.000600 0.369556 -0.000007 0.386630 13 H 0.000570 -0.000007 -0.000053 -0.008850 -0.000219 0.000119 14 H -0.027278 -0.001265 -0.006138 0.002133 -0.000054 -0.000142 15 H -0.030913 0.001134 0.003804 -0.062075 -0.002119 -0.016026 16 H -0.073462 -0.003800 -0.017479 -0.043665 0.001038 0.002426 13 14 15 16 1 C 0.001699 -0.030342 -0.000083 -0.035068 2 C 0.001083 0.385805 -0.025716 0.415139 3 C 0.388364 0.001135 0.400411 -0.016422 4 C -0.032496 0.002112 -0.039786 -0.003255 5 H -0.000026 -0.000163 0.000007 0.000606 6 H 0.000629 -0.000011 0.001254 0.000105 7 C 0.000570 -0.027278 -0.030913 -0.073462 8 H -0.000007 -0.001265 0.001134 -0.003800 9 H -0.000053 -0.006138 0.003804 -0.017479 10 C -0.008850 0.002133 -0.062075 -0.043665 11 H -0.000219 -0.000054 -0.002119 0.001038 12 H 0.000119 -0.000142 -0.016026 0.002426 13 H 0.434773 -0.000006 -0.019510 0.001001 14 H -0.000006 0.435090 0.001513 -0.018428 15 H -0.019510 0.001513 0.537035 -0.008881 16 H 0.001001 -0.018428 -0.008881 0.513510 Mulliken atomic charges: 1 1 C -0.287404 2 C -0.506782 3 C -0.504096 4 C -0.285819 5 H 0.240531 6 H 0.243682 7 C -0.571223 8 H 0.250394 9 H 0.359654 10 C -0.569233 11 H 0.242824 12 H 0.351918 13 H 0.232930 14 H 0.256040 15 H 0.259949 16 H 0.286636 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046873 2 C 0.035894 3 C -0.011217 4 C -0.042137 7 C 0.038825 10 C 0.025508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.744920 2 C -0.864207 3 C -0.798041 4 C -0.562813 5 H 0.648702 6 H 0.626818 7 C -0.836862 8 H 0.593564 9 H 0.221181 10 C -0.822767 11 H 0.560028 12 H 0.223911 13 H 0.586346 14 H 0.566410 15 H 0.261837 16 H 0.340814 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.096218 2 C 0.043017 3 C 0.050141 4 C 0.064005 5 H 0.000000 6 H 0.000000 7 C -0.022117 8 H 0.000000 9 H 0.000000 10 C -0.038828 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.1589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8977 Y= 0.1136 Z= 0.1523 Tot= 0.9176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3930 YY= -37.3206 ZZ= -45.0234 XY= -1.3541 XZ= 7.3925 YZ= 1.3024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1860 YY= 3.2584 ZZ= -4.4444 XY= -1.3541 XZ= 7.3925 YZ= 1.3024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2765 YYY= 0.5919 ZZZ= 0.1694 XYY= -1.7034 XXY= 1.5872 XXZ= 2.2184 XZZ= -0.6148 YZZ= -0.1828 YYZ= -0.0973 XYZ= 0.5829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.5268 YYYY= -286.0250 ZZZZ= -106.2373 XXXY= -0.8402 XXXZ= 39.0152 YYYX= -7.5064 YYYZ= 5.6205 ZZZX= 11.8425 ZZZY= 1.9533 XXYY= -113.8716 XXZZ= -97.9987 YYZZ= -71.7424 XXYZ= 2.3688 YYXZ= 11.7703 ZZXY= -1.0014 N-N= 2.271341391371D+02 E-N=-9.906751682061D+02 KE= 2.302513366270D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.589 1.606 78.731 5.338 2.117 37.275 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 0.009711794 0.091878269 0.001824650 2 6 -0.088081771 -0.059450445 0.047368484 3 6 -0.087599404 -0.031498359 0.022092694 4 6 0.117456504 0.029618075 0.012882107 5 1 0.045965560 -0.001822376 -0.005269237 6 1 0.015959016 -0.039146765 0.001506033 7 6 -0.040231474 0.094398130 -0.049590571 8 1 -0.033169253 -0.025959655 0.006141004 9 1 0.048583683 0.007051835 -0.062746463 10 6 0.021900241 -0.076936874 -0.053745713 11 1 -0.042472815 -0.001477507 -0.004391071 12 1 0.045821471 0.025886633 -0.055027839 13 1 0.002600360 0.001083848 -0.000528963 14 1 -0.001436927 -0.001840736 0.017568617 15 1 -0.016130821 0.038112987 0.053312282 16 1 0.001123835 -0.049897061 0.068603985 ------------------------------------------------------------------- Cartesian Forces: Max 0.117456504 RMS 0.045674480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097437141 RMS 0.023284278 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 --- -0.10775 -0.00822 -0.00026 0.00879 0.00953 Eigenvalues --- 0.01020 0.01386 0.01453 0.01749 0.02007 Eigenvalues --- 0.02343 0.02522 0.02822 0.03124 0.03882 Eigenvalues --- 0.04562 0.05006 0.05789 0.05857 0.06665 Eigenvalues --- 0.07040 0.07756 0.07891 0.09713 0.10147 Eigenvalues --- 0.10597 0.12737 0.15514 0.16675 0.19934 Eigenvalues --- 0.22469 0.25419 0.26316 0.28876 0.30205 Eigenvalues --- 0.30246 0.30336 0.30503 0.32740 0.38113 Eigenvalues --- 0.40773 0.40968 Eigenvectors required to have negative eigenvalues: R4 R9 R2 R16 R1 1 0.38159 0.37624 0.28090 -0.27767 -0.26982 R8 A18 A29 A10 A39 1 -0.25362 -0.19539 -0.17827 -0.17285 -0.16656 RFO step: Lambda0=2.450236554D-02 Lambda=-1.85829027D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.03529153 RMS(Int)= 0.00143234 Iteration 2 RMS(Cart)= 0.00110037 RMS(Int)= 0.00072012 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00072012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.09744 0.00000 -0.04624 -0.04651 2.83765 R2 2.87795 -0.05601 0.00000 -0.08497 -0.08487 2.79309 R3 2.11615 -0.03412 0.00000 -0.01886 -0.01886 2.09728 R4 3.66550 0.02866 0.00000 0.00056 0.00097 3.66647 R5 3.07017 0.04049 0.00000 0.07940 0.07867 3.14885 R6 2.02201 0.00072 0.00000 -0.00057 -0.00057 2.02143 R7 2.02201 -0.01724 0.00000 -0.00612 -0.00609 2.01591 R8 2.88416 -0.09290 0.00000 -0.02971 -0.02937 2.85479 R9 3.96842 0.02302 0.00000 -0.06539 -0.06675 3.90167 R10 3.26896 0.03246 0.00000 0.00156 0.00215 3.27111 R11 2.02201 0.00063 0.00000 -0.00090 -0.00090 2.02111 R12 2.02201 -0.02494 0.00000 -0.01950 -0.01688 2.00513 R13 2.11615 -0.03374 0.00000 -0.02127 -0.02127 2.09489 R14 2.11616 -0.03308 0.00000 -0.02118 -0.02118 2.09497 R15 2.11615 -0.03810 0.00000 -0.03379 -0.03374 2.08241 R16 2.87795 -0.05590 0.00000 -0.01497 -0.01519 2.86276 R17 3.10929 0.03116 0.00000 -0.01483 -0.01461 3.09468 R18 2.11614 -0.03335 0.00000 -0.02167 -0.02167 2.09447 R19 2.11615 -0.04516 0.00000 -0.03503 -0.03508 2.08107 R20 3.24819 0.04133 0.00000 0.15994 0.15971 3.40789 R21 3.73824 0.05081 0.00000 0.00986 0.00964 3.74788 A1 1.91767 0.02158 0.00000 0.02674 0.02646 1.94413 A2 2.43946 -0.04376 0.00000 -0.05054 -0.05045 2.38901 A3 1.92606 0.02218 0.00000 0.02381 0.02389 1.94995 A4 2.05202 -0.02640 0.00000 -0.04284 -0.04292 2.00909 A5 1.59703 0.00428 0.00000 -0.02403 -0.02400 1.57304 A6 2.09440 0.00849 0.00000 0.01227 0.01265 2.10704 A7 2.09440 -0.01129 0.00000 -0.02035 -0.02119 2.07320 A8 1.63801 0.02035 0.00000 0.02160 0.02159 1.65960 A9 1.52937 0.00464 0.00000 0.01681 0.01693 1.54630 A10 1.58598 -0.00557 0.00000 -0.01700 -0.01733 1.56865 A11 2.09440 0.00281 0.00000 0.00808 0.00819 2.10259 A12 1.90353 -0.02333 0.00000 -0.01062 -0.01057 1.89296 A13 1.47205 0.00666 0.00000 0.01199 0.01279 1.48484 A14 2.09440 0.01374 0.00000 0.01262 0.01161 2.10601 A15 2.09440 0.00373 0.00000 -0.01974 -0.02147 2.07292 A16 1.82555 0.01350 0.00000 -0.00066 -0.00037 1.82518 A17 1.76436 -0.00306 0.00000 -0.03109 -0.03102 1.73334 A18 1.47688 0.00453 0.00000 0.11455 0.11580 1.59268 A19 2.09440 -0.01746 0.00000 0.00712 0.00399 2.09839 A20 1.91766 0.02886 0.00000 0.02147 0.02175 1.93941 A21 2.45488 -0.04138 0.00000 -0.04171 -0.04188 2.41300 A22 1.91065 0.01252 0.00000 0.02024 0.02005 1.93070 A23 2.01614 -0.01253 0.00000 -0.02821 -0.02847 1.98768 A24 1.73848 0.01247 0.00000 0.01802 0.01790 1.75638 A25 2.43454 -0.03450 0.00000 -0.03820 -0.03851 2.39603 A26 1.92430 0.01244 0.00000 0.00983 0.01002 1.93432 A27 1.75843 -0.00696 0.00000 -0.01180 -0.01200 1.74643 A28 1.92435 0.02207 0.00000 0.02841 0.02804 1.95239 A29 1.53714 0.00567 0.00000 0.03666 0.03663 1.57377 A30 1.91767 0.00382 0.00000 -0.00102 -0.00203 1.91563 A31 1.91071 -0.00319 0.00000 -0.00728 -0.00762 1.90309 A32 1.04852 0.00122 0.00000 0.01700 0.01602 1.06453 A33 1.92436 0.01306 0.00000 0.01846 0.01854 1.94290 A34 1.92431 0.01677 0.00000 0.00639 0.00607 1.93038 A35 1.58474 0.02770 0.00000 0.00865 0.01018 1.59491 A36 2.43451 -0.02985 0.00000 -0.02490 -0.02531 2.40920 A37 1.67095 -0.00998 0.00000 -0.02167 -0.02113 1.64981 A38 1.86978 0.00969 0.00000 -0.01401 -0.01383 1.85594 A39 1.46191 0.00613 0.00000 0.04452 0.04279 1.50470 A40 1.68240 0.01799 0.00000 0.05444 0.05449 1.73690 A41 0.63899 0.02418 0.00000 0.01490 0.01646 0.65545 A42 2.06545 -0.01801 0.00000 0.01721 0.01721 2.08266 D1 -1.17184 0.01386 0.00000 0.03089 0.03016 -1.14168 D2 -1.60404 0.00852 0.00000 0.03239 0.03185 -1.57219 D3 3.14105 0.00064 0.00000 0.02675 0.02631 -3.11583 D4 -0.00055 0.00405 0.00000 -0.00208 -0.00207 -0.00262 D5 1.97030 0.00758 0.00000 0.01328 0.01315 1.98345 D6 1.53810 0.00224 0.00000 0.01479 0.01484 1.55294 D7 0.00000 -0.00565 0.00000 0.00915 0.00930 0.00930 D8 3.14159 -0.00223 0.00000 -0.01968 -0.01908 3.12251 D9 -0.05040 0.00313 0.00000 -0.00900 -0.00919 -0.05959 D10 3.09043 -0.00283 0.00000 -0.02376 -0.02342 3.06701 D11 3.09082 0.00743 0.00000 0.00310 0.00330 3.09412 D12 -0.05154 0.00148 0.00000 -0.01166 -0.01093 -0.06248 D13 3.13259 -0.00364 0.00000 0.01658 0.01636 -3.13423 D14 1.07267 -0.02078 0.00000 0.00605 0.00620 1.07886 D15 -0.93569 0.00850 0.00000 0.02640 0.02606 -0.90963 D16 -2.99562 -0.00865 0.00000 0.01587 0.01589 -2.97972 D17 -1.14336 0.00375 0.00000 0.03582 0.03508 -1.10828 D18 0.46651 0.00505 0.00000 -0.00255 -0.00262 0.46389 D19 1.99823 0.00717 0.00000 0.00700 0.00677 2.00501 D20 1.03811 -0.00928 0.00000 0.00979 0.01032 1.04843 D21 -2.10297 -0.00525 0.00000 0.01974 0.02048 -2.08249 D22 1.40350 -0.00117 0.00000 0.03808 0.03769 1.44119 D23 -1.73758 0.00286 0.00000 0.04803 0.04785 -1.68973 D24 3.14108 -0.00097 0.00000 0.00896 0.00910 -3.13301 D25 0.00000 0.00306 0.00000 0.01891 0.01925 0.01925 D26 -0.00051 -0.00975 0.00000 -0.10723 -0.10684 -0.10735 D27 3.14159 -0.00572 0.00000 -0.09728 -0.09668 3.04491 D28 -1.03920 0.02484 0.00000 0.05183 0.05098 -0.98822 D29 3.12827 0.00830 0.00000 0.03427 0.03420 -3.12072 D30 -1.42655 0.02178 0.00000 0.02604 0.02610 -1.40045 D31 2.98304 0.01357 0.00000 0.04338 0.04356 3.02660 D32 0.86732 -0.00297 0.00000 0.02583 0.02678 0.89410 D33 2.59569 0.01050 0.00000 0.01759 0.01868 2.61437 D34 0.02075 -0.00427 0.00000 -0.04233 -0.04160 -0.02085 D35 2.12826 0.00258 0.00000 -0.04022 -0.04049 2.08777 D36 -1.01437 -0.01415 0.00000 -0.07183 -0.07222 -1.08658 D37 0.44550 0.00217 0.00000 -0.02133 -0.02284 0.42266 D38 -2.10647 -0.00194 0.00000 -0.02386 -0.02293 -2.12940 D39 0.00104 0.00491 0.00000 -0.02175 -0.02182 -0.02078 D40 3.14159 -0.01182 0.00000 -0.05336 -0.05355 3.08805 D41 -1.68172 0.00451 0.00000 -0.00287 -0.00417 -1.68589 D42 1.03408 0.00847 0.00000 0.00316 0.00460 1.03868 D43 3.14159 0.01532 0.00000 0.00527 0.00571 -3.13588 D44 -0.00104 -0.00141 0.00000 -0.02634 -0.02602 -0.02705 D45 1.45883 0.01491 0.00000 0.02415 0.02336 1.48220 D46 1.65645 -0.00289 0.00000 -0.02003 -0.01925 1.63721 D47 -2.82884 -0.01143 0.00000 -0.01813 -0.01820 -2.84705 D48 0.89527 0.00605 0.00000 -0.01753 -0.01774 0.87753 D49 2.12531 0.00497 0.00000 -0.00934 -0.01109 2.11422 Item Value Threshold Converged? Maximum Force 0.097437 0.000450 NO RMS Force 0.023284 0.000300 NO Maximum Displacement 0.185898 0.001800 NO RMS Displacement 0.035333 0.001200 NO Predicted change in Energy=-4.782147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077211 0.163881 0.242698 2 6 0 1.422484 0.124082 0.177962 3 6 0 0.557727 2.545465 0.214711 4 6 0 -0.581266 1.553057 0.215909 5 1 0 -0.905742 -0.572847 0.292728 6 1 0 -1.556929 2.078477 0.185308 7 6 0 2.192743 0.776220 -1.479098 8 1 0 3.300054 0.730853 -1.507829 9 1 0 1.352782 0.062959 -1.485756 10 6 0 1.712708 2.212981 -1.464086 11 1 0 2.564286 2.922381 -1.463374 12 1 0 0.612551 2.254280 -1.490737 13 1 0 0.364679 3.597374 0.204578 14 1 0 1.944335 -0.809584 0.164163 15 1 0 1.548948 2.185356 0.331629 16 1 0 1.958729 1.044419 0.119387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501619 0.000000 3 C 2.464928 2.571430 0.000000 4 C 1.478039 2.461387 1.510689 0.000000 5 H 1.109835 2.433005 3.445533 2.151895 0.000000 6 H 2.420441 3.563231 2.165806 1.108567 2.732234 7 C 2.914144 1.940214 2.944910 3.342402 3.815751 8 H 3.846001 2.595252 3.712185 4.325730 4.757138 9 H 2.245577 1.666298 3.112320 2.976004 2.944177 10 C 3.211812 2.672836 2.064676 2.918939 4.207554 11 H 4.183002 3.439211 2.642785 3.819625 5.228920 12 H 2.801845 2.824587 1.730996 2.197624 3.671322 13 H 3.462021 3.630897 1.069524 2.252592 4.360330 14 H 2.245095 1.069697 3.630646 3.458817 2.862780 15 H 2.595893 2.070860 1.061068 2.225085 3.692519 16 H 2.221622 1.066776 2.055488 2.592220 3.294053 6 7 8 9 10 6 H 0.000000 7 C 4.304203 0.000000 8 H 5.317245 1.108613 0.000000 9 H 3.914228 1.101962 2.058748 0.000000 10 C 3.664576 1.514907 2.172162 2.180049 0.000000 11 H 4.518267 2.178141 2.312168 3.105565 1.108347 12 H 2.747121 2.163748 3.089304 2.312976 1.101255 13 H 2.449489 3.759720 4.445864 4.040503 2.553069 14 H 4.538744 2.297126 2.646976 1.957932 3.441040 15 H 3.111158 2.383038 2.926698 2.801060 1.803378 16 H 3.665170 1.637635 2.131973 1.976593 1.983293 11 12 13 14 15 11 H 0.000000 12 H 2.063099 0.000000 13 H 2.841822 2.177024 0.000000 14 H 4.118347 3.728218 4.681690 0.000000 15 H 2.190012 2.050026 1.847275 3.025565 0.000000 16 H 2.529540 2.422490 3.010952 1.854600 1.230734 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 -1.235936 -1.006849 -0.186099 2 6 0 0.055079 -1.237603 0.545264 3 6 0 -0.554105 1.260224 0.500457 4 6 0 -1.566178 0.432130 -0.255949 5 1 0 -1.999583 -1.628873 -0.697630 6 1 0 -2.338620 1.082196 -0.713845 7 6 0 1.634874 -0.526854 -0.328530 8 1 0 2.576886 -0.714940 0.224877 9 1 0 0.893639 -1.118431 -0.889715 10 6 0 1.304837 0.951591 -0.343325 11 1 0 2.058819 1.538433 0.218422 12 1 0 0.398573 1.140387 -0.939818 13 1 0 -0.651406 2.323883 0.555612 14 1 0 0.447845 -2.225675 0.662308 15 1 0 0.193971 0.762257 1.064618 16 1 0 0.588458 -0.395061 0.924264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9342833 3.5471453 2.3717413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1570953065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.333750430 A.U. after 15 cycles Convg = 0.7432D-08 -V/T = 2.0036 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 0.006316398 0.076580343 0.000676503 2 6 -0.073058580 -0.051102416 0.039261767 3 6 -0.070058911 -0.029711093 0.015205956 4 6 0.099715655 0.029633126 0.014292824 5 1 0.039344502 -0.002990249 -0.003970943 6 1 0.012563972 -0.033880050 0.002166304 7 6 -0.038582496 0.084801082 -0.039206841 8 1 -0.027589648 -0.023495444 0.005201030 9 1 0.040825229 0.003919069 -0.063845872 10 6 0.012771215 -0.068827233 -0.044578982 11 1 -0.036307449 0.001449404 -0.005080279 12 1 0.037867723 0.024925344 -0.056523237 13 1 0.001733330 0.000942085 0.000014152 14 1 -0.000666193 -0.001226491 0.016540114 15 1 -0.010894821 0.031579082 0.053005668 16 1 0.006020074 -0.042596558 0.066841838 ------------------------------------------------------------------- Cartesian Forces: Max 0.099715655 RMS 0.039960738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081186081 RMS 0.020192895 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 --- -0.10939 -0.00858 -0.00023 0.00885 0.00965 Eigenvalues --- 0.01022 0.01384 0.01452 0.01759 0.01999 Eigenvalues --- 0.02338 0.02500 0.02822 0.03101 0.03876 Eigenvalues --- 0.04560 0.05004 0.05776 0.05854 0.06646 Eigenvalues --- 0.07034 0.07768 0.07894 0.09765 0.10141 Eigenvalues --- 0.10682 0.12782 0.15523 0.16740 0.19921 Eigenvalues --- 0.22605 0.25437 0.26318 0.28932 0.30205 Eigenvalues --- 0.30280 0.30338 0.30511 0.32762 0.38006 Eigenvalues --- 0.40772 0.40968 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R2 R1 1 0.38226 0.37666 -0.27655 0.27648 -0.26678 R8 A18 A29 A10 A39 1 -0.25360 -0.20502 -0.18092 -0.16684 -0.16572 RFO step: Lambda0=1.399941656D-02 Lambda=-1.60105808D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03481612 RMS(Int)= 0.00146911 Iteration 2 RMS(Cart)= 0.00110079 RMS(Int)= 0.00069796 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00069795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83765 -0.08119 0.00000 -0.05285 -0.05309 2.78456 R2 2.79309 -0.04566 0.00000 -0.05900 -0.05889 2.73420 R3 2.09728 -0.02757 0.00000 -0.01667 -0.01667 2.08061 R4 3.66647 0.02529 0.00000 0.02034 0.02076 3.68723 R5 3.14885 0.03884 0.00000 0.08776 0.08716 3.23601 R6 2.02143 0.00053 0.00000 -0.00042 -0.00042 2.02101 R7 2.01591 -0.01390 0.00000 -0.00349 -0.00348 2.01243 R8 2.85479 -0.07752 0.00000 -0.03549 -0.03516 2.81962 R9 3.90167 0.01782 0.00000 -0.06080 -0.06204 3.83963 R10 3.27111 0.03161 0.00000 0.01825 0.01887 3.28997 R11 2.02111 0.00061 0.00000 -0.00030 -0.00030 2.02081 R12 2.00513 -0.01832 0.00000 -0.01165 -0.00928 1.99585 R13 2.09489 -0.02718 0.00000 -0.01789 -0.01789 2.07700 R14 2.09497 -0.02673 0.00000 -0.01791 -0.01791 2.07706 R15 2.08241 -0.03134 0.00000 -0.02846 -0.02844 2.05396 R16 2.86276 -0.04845 0.00000 -0.02580 -0.02600 2.83676 R17 3.09468 0.02933 0.00000 -0.00734 -0.00713 3.08755 R18 2.09447 -0.02697 0.00000 -0.01836 -0.01836 2.07611 R19 2.08107 -0.03661 0.00000 -0.03004 -0.02991 2.05116 R20 3.40789 0.03866 0.00000 0.16287 0.16244 3.57033 R21 3.74788 0.04586 0.00000 0.01256 0.01232 3.76020 A1 1.94413 0.01912 0.00000 0.02202 0.02174 1.96587 A2 2.38901 -0.03931 0.00000 -0.04515 -0.04507 2.34394 A3 1.94995 0.02013 0.00000 0.02290 0.02296 1.97290 A4 2.00909 -0.02313 0.00000 -0.04019 -0.04019 1.96890 A5 1.57304 0.00313 0.00000 -0.02043 -0.02047 1.55256 A6 2.10704 0.00790 0.00000 0.01232 0.01262 2.11967 A7 2.07320 -0.01007 0.00000 -0.01780 -0.01862 2.05458 A8 1.65960 0.01802 0.00000 0.02011 0.02007 1.67967 A9 1.54630 0.00440 0.00000 0.01623 0.01632 1.56263 A10 1.56865 -0.00333 0.00000 -0.02311 -0.02332 1.54533 A11 2.10259 0.00229 0.00000 0.00471 0.00481 2.10740 A12 1.89296 -0.01995 0.00000 -0.00500 -0.00500 1.88796 A13 1.48484 0.00626 0.00000 0.02036 0.02113 1.50597 A14 2.10601 0.01158 0.00000 0.00775 0.00673 2.11274 A15 2.07292 0.00290 0.00000 -0.02061 -0.02247 2.05045 A16 1.82518 0.01132 0.00000 -0.00098 -0.00080 1.82438 A17 1.73334 -0.00326 0.00000 -0.03495 -0.03484 1.69850 A18 1.59268 0.00741 0.00000 0.11696 0.11783 1.71051 A19 2.09839 -0.01553 0.00000 0.00082 -0.00250 2.09589 A20 1.93941 0.02529 0.00000 0.01863 0.01888 1.95829 A21 2.41300 -0.03771 0.00000 -0.04202 -0.04216 2.37084 A22 1.93070 0.01236 0.00000 0.02325 0.02307 1.95378 A23 1.98768 -0.01208 0.00000 -0.02821 -0.02842 1.95926 A24 1.75638 0.01119 0.00000 0.01833 0.01811 1.77449 A25 2.39603 -0.03181 0.00000 -0.04236 -0.04263 2.35339 A26 1.93432 0.01155 0.00000 0.01155 0.01176 1.94608 A27 1.74643 -0.00764 0.00000 -0.00932 -0.00957 1.73686 A28 1.95239 0.01989 0.00000 0.02994 0.02960 1.98199 A29 1.57377 0.00740 0.00000 0.03174 0.03158 1.60536 A30 1.91563 0.00314 0.00000 -0.00202 -0.00304 1.91259 A31 1.90309 -0.00372 0.00000 -0.00808 -0.00838 1.89471 A32 1.06453 0.00105 0.00000 0.01370 0.01273 1.07727 A33 1.94290 0.01211 0.00000 0.01809 0.01816 1.96107 A34 1.93038 0.01491 0.00000 0.01002 0.00968 1.94006 A35 1.59491 0.02239 0.00000 0.01269 0.01387 1.60878 A36 2.40920 -0.02773 0.00000 -0.02971 -0.03028 2.37892 A37 1.64981 -0.00851 0.00000 -0.02056 -0.02001 1.62981 A38 1.85594 0.00782 0.00000 -0.01444 -0.01432 1.84163 A39 1.50470 0.00804 0.00000 0.04611 0.04436 1.54907 A40 1.73690 0.01890 0.00000 0.06079 0.06091 1.79780 A41 0.65545 0.01915 0.00000 0.01648 0.01782 0.67326 A42 2.08266 -0.01724 0.00000 0.02081 0.02079 2.10345 D1 -1.14168 0.01189 0.00000 0.03333 0.03276 -1.10892 D2 -1.57219 0.00724 0.00000 0.03653 0.03607 -1.53612 D3 -3.11583 0.00037 0.00000 0.02997 0.02964 -3.08618 D4 -0.00262 0.00514 0.00000 -0.00109 -0.00107 -0.00369 D5 1.98345 0.00643 0.00000 0.01319 0.01312 1.99657 D6 1.55294 0.00178 0.00000 0.01640 0.01643 1.56937 D7 0.00930 -0.00509 0.00000 0.00983 0.01000 0.01931 D8 3.12251 -0.00031 0.00000 -0.02123 -0.02071 3.10181 D9 -0.05959 0.00233 0.00000 -0.01071 -0.01099 -0.07057 D10 3.06701 -0.00294 0.00000 -0.02482 -0.02462 3.04239 D11 3.09412 0.00695 0.00000 0.00480 0.00498 3.09910 D12 -0.06248 0.00168 0.00000 -0.00931 -0.00866 -0.07113 D13 -3.13423 -0.00285 0.00000 0.02128 0.02106 -3.11317 D14 1.07886 -0.01782 0.00000 0.00932 0.00948 1.08834 D15 -0.90963 0.00759 0.00000 0.03037 0.03005 -0.87958 D16 -2.97972 -0.00738 0.00000 0.01841 0.01847 -2.96125 D17 -1.10828 0.00220 0.00000 0.03239 0.03180 -1.07647 D18 0.46389 0.00396 0.00000 -0.00359 -0.00356 0.46033 D19 2.00501 0.00706 0.00000 0.00155 0.00145 2.00646 D20 1.04843 -0.00741 0.00000 0.01218 0.01272 1.06115 D21 -2.08249 -0.00316 0.00000 0.02281 0.02355 -2.05894 D22 1.44119 -0.00078 0.00000 0.04084 0.04020 1.48139 D23 -1.68973 0.00348 0.00000 0.05147 0.05103 -1.63870 D24 -3.13301 -0.00095 0.00000 0.01211 0.01213 -3.12089 D25 0.01925 0.00330 0.00000 0.02275 0.02296 0.04221 D26 -0.10735 -0.01242 0.00000 -0.10634 -0.10591 -0.21326 D27 3.04491 -0.00817 0.00000 -0.09571 -0.09508 2.94983 D28 -0.98822 0.02169 0.00000 0.04999 0.04915 -0.93907 D29 -3.12072 0.00710 0.00000 0.03407 0.03399 -3.08672 D30 -1.40045 0.01846 0.00000 0.02487 0.02482 -1.37562 D31 3.02660 0.01249 0.00000 0.04425 0.04454 3.07114 D32 0.89410 -0.00210 0.00000 0.02833 0.02938 0.92349 D33 2.61437 0.00925 0.00000 0.01913 0.02021 2.63459 D34 -0.02085 -0.00359 0.00000 -0.04297 -0.04219 -0.06304 D35 2.08777 0.00172 0.00000 -0.04269 -0.04292 2.04485 D36 -1.08658 -0.01570 0.00000 -0.08073 -0.08109 -1.16767 D37 0.42266 0.00130 0.00000 -0.02669 -0.02814 0.39452 D38 -2.12940 -0.00094 0.00000 -0.02559 -0.02465 -2.15405 D39 -0.02078 0.00437 0.00000 -0.02531 -0.02538 -0.04616 D40 3.08805 -0.01305 0.00000 -0.06335 -0.06354 3.02450 D41 -1.68589 0.00395 0.00000 -0.00931 -0.01060 -1.69649 D42 1.03868 0.01052 0.00000 0.00096 0.00237 1.04106 D43 -3.13588 0.01583 0.00000 0.00124 0.00164 -3.13424 D44 -0.02705 -0.00159 0.00000 -0.03680 -0.03652 -0.06357 D45 1.48220 0.01541 0.00000 0.01724 0.01642 1.49861 D46 1.63721 -0.00217 0.00000 -0.02058 -0.01991 1.61729 D47 -2.84705 -0.01022 0.00000 -0.02032 -0.02036 -2.86741 D48 0.87753 0.00465 0.00000 -0.01920 -0.01929 0.85824 D49 2.11422 0.00370 0.00000 -0.01505 -0.01660 2.09762 Item Value Threshold Converged? Maximum Force 0.081186 0.000450 NO RMS Force 0.020193 0.000300 NO Maximum Displacement 0.183011 0.001800 NO RMS Displacement 0.034904 0.001200 NO Predicted change in Energy=-4.500185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048448 0.187281 0.255900 2 6 0 1.422148 0.114355 0.198453 3 6 0 0.565220 2.547571 0.195012 4 6 0 -0.541201 1.546516 0.200018 5 1 0 -0.854200 -0.561549 0.303263 6 1 0 -1.528592 2.025348 0.138368 7 6 0 2.147662 0.785768 -1.483809 8 1 0 3.242597 0.700748 -1.528394 9 1 0 1.322344 0.079014 -1.510693 10 6 0 1.708006 2.220756 -1.452903 11 1 0 2.557053 2.917702 -1.433472 12 1 0 0.628132 2.301324 -1.527315 13 1 0 0.359661 3.596805 0.175161 14 1 0 1.933921 -0.824525 0.179227 15 1 0 1.535740 2.202521 0.428474 16 1 0 1.960835 1.029716 0.120900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473523 0.000000 3 C 2.439521 2.579705 0.000000 4 C 1.446875 2.430191 1.492081 0.000000 5 H 1.101012 2.376887 3.419518 2.133674 0.000000 6 H 2.362865 3.516016 2.158698 1.099100 2.678438 7 C 2.864904 1.951197 2.902846 3.262513 3.744338 8 H 3.778668 2.576799 3.680928 4.244980 4.661771 9 H 2.238670 1.712422 3.094582 2.924532 2.904841 10 C 3.184362 2.691768 2.031845 2.871529 4.170161 11 H 4.134950 3.436560 2.599299 3.761332 5.172822 12 H 2.847243 2.896821 1.740979 2.218277 3.707340 13 H 3.434811 3.641000 1.069365 2.239611 4.333795 14 H 2.226975 1.069475 3.639316 3.427608 2.803241 15 H 2.569168 2.103866 1.056159 2.190027 3.656170 16 H 2.182920 1.064934 2.063278 2.556076 3.238797 6 7 8 9 10 6 H 0.000000 7 C 4.205099 0.000000 8 H 5.224644 1.099135 0.000000 9 H 3.825631 1.086910 2.018474 0.000000 10 C 3.611910 1.501147 2.161271 2.176955 0.000000 11 H 4.467603 2.171469 2.322469 3.096549 1.098632 12 H 2.739001 2.146573 3.065497 2.328276 1.085429 13 H 2.456894 3.721701 4.427253 4.017924 2.522328 14 H 4.484689 2.324740 2.637245 2.011526 3.462459 15 H 3.083129 2.457329 2.999669 2.883607 1.889335 16 H 3.628731 1.633862 2.114546 1.993389 1.989813 11 12 13 14 15 11 H 0.000000 12 H 2.027181 0.000000 13 H 2.806673 2.156101 0.000000 14 H 4.122299 3.793191 4.693237 0.000000 15 H 2.240849 2.158385 1.841564 3.063279 0.000000 16 H 2.517149 2.471780 3.025995 1.855354 1.284826 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 -1.247565 -0.952319 -0.181075 2 6 0 -0.003479 -1.257146 0.547348 3 6 0 -0.506285 1.272464 0.491316 4 6 0 -1.510220 0.468064 -0.264568 5 1 0 -2.004553 -1.561653 -0.698673 6 1 0 -2.253784 1.104343 -0.764852 7 6 0 1.585489 -0.558712 -0.344023 8 1 0 2.510187 -0.815683 0.191698 9 1 0 0.856939 -1.116629 -0.926533 10 6 0 1.325177 0.919400 -0.314592 11 1 0 2.076685 1.464527 0.272830 12 1 0 0.478452 1.180629 -0.941467 13 1 0 -0.577088 2.338379 0.539824 14 1 0 0.351975 -2.260685 0.649026 15 1 0 0.139482 0.754356 1.147077 16 1 0 0.562998 -0.438090 0.924625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9332750 3.6580456 2.4243008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9662237754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.378282864 A.U. after 15 cycles Convg = 0.6601D-08 -V/T = 2.0027 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 0.002557616 0.061219272 0.000109203 2 6 -0.058033217 -0.043520361 0.031837175 3 6 -0.052761925 -0.027825199 0.010910720 4 6 0.081473796 0.029451563 0.014474356 5 1 0.032762529 -0.003786561 -0.002890130 6 1 0.009373535 -0.028688813 0.002503023 7 6 -0.034239318 0.075285206 -0.030428659 8 1 -0.022353460 -0.021136089 0.004168118 9 1 0.032716953 0.001281754 -0.063068960 10 6 0.004481599 -0.060840930 -0.034515690 11 1 -0.030297568 0.003977551 -0.005918433 12 1 0.030534653 0.024169231 -0.057836303 13 1 0.000950347 0.000925967 0.000312439 14 1 0.000058172 -0.000768376 0.015254157 15 1 -0.007428372 0.026376953 0.050457233 16 1 0.010204660 -0.036121168 0.064631750 ------------------------------------------------------------------- Cartesian Forces: Max 0.081473796 RMS 0.034483150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064430320 RMS 0.017136150 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 --- -0.11090 -0.00745 -0.00035 0.00897 0.00994 Eigenvalues --- 0.01042 0.01382 0.01451 0.01767 0.02001 Eigenvalues --- 0.02331 0.02502 0.02819 0.03146 0.03869 Eigenvalues --- 0.04555 0.05002 0.05754 0.05848 0.06611 Eigenvalues --- 0.07010 0.07756 0.07885 0.09799 0.10125 Eigenvalues --- 0.10766 0.12780 0.15498 0.16921 0.19897 Eigenvalues --- 0.22867 0.25472 0.26310 0.29085 0.30202 Eigenvalues --- 0.30318 0.30370 0.30540 0.32775 0.37734 Eigenvalues --- 0.40770 0.40969 Eigenvectors required to have negative eigenvalues: R9 R4 R2 R16 R1 1 0.38730 0.36910 0.27444 -0.27433 -0.26320 R8 A18 A29 D36 A39 1 -0.25301 -0.21603 -0.18336 0.17043 -0.16512 RFO step: Lambda0=6.221154677D-03 Lambda=-1.33974412D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.03161477 RMS(Int)= 0.00125927 Iteration 2 RMS(Cart)= 0.00083593 RMS(Int)= 0.00079366 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00079366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78456 -0.06443 0.00000 -0.05156 -0.05166 2.73289 R2 2.73420 -0.03490 0.00000 -0.03960 -0.03956 2.69463 R3 2.08061 -0.02153 0.00000 -0.01462 -0.01462 2.06599 R4 3.68723 0.02228 0.00000 0.05406 0.05327 3.74050 R5 3.23601 0.03663 0.00000 0.04491 0.04508 3.28109 R6 2.02101 0.00043 0.00000 -0.00033 -0.00033 2.02069 R7 2.01243 -0.01074 0.00000 -0.00049 -0.00037 2.01206 R8 2.81962 -0.06241 0.00000 -0.04040 -0.04029 2.77933 R9 3.83963 0.01319 0.00000 -0.07369 -0.07415 3.76548 R10 3.28997 0.03076 0.00000 0.09523 0.09486 3.38483 R11 2.02081 0.00072 0.00000 -0.00002 -0.00002 2.02079 R12 1.99585 -0.01253 0.00000 -0.00540 -0.00347 1.99239 R13 2.07700 -0.02106 0.00000 -0.01487 -0.01487 2.06212 R14 2.07706 -0.02080 0.00000 -0.01335 -0.01335 2.06371 R15 2.05396 -0.02417 0.00000 -0.01260 -0.01213 2.04183 R16 2.83676 -0.04067 0.00000 -0.03710 -0.03691 2.79985 R17 3.08755 0.02753 0.00000 -0.00528 -0.00497 3.08259 R18 2.07611 -0.02100 0.00000 -0.01647 -0.01647 2.05964 R19 2.05116 -0.02771 0.00000 -0.03420 -0.03374 2.01742 R20 3.57033 0.03493 0.00000 0.14897 0.14887 3.71920 R21 3.76020 0.04127 0.00000 0.03182 0.03133 3.79153 A1 1.96587 0.01600 0.00000 0.02151 0.02155 1.98741 A2 2.34394 -0.03402 0.00000 -0.04661 -0.04661 2.29734 A3 1.97290 0.01788 0.00000 0.02508 0.02505 1.99795 A4 1.96890 -0.01959 0.00000 -0.02289 -0.02349 1.94542 A5 1.55256 0.00211 0.00000 0.02018 0.02031 1.57287 A6 2.11967 0.00704 0.00000 0.01521 0.01549 2.13516 A7 2.05458 -0.00847 0.00000 -0.01705 -0.01740 2.03718 A8 1.67967 0.01557 0.00000 0.02455 0.02450 1.70416 A9 1.56263 0.00408 0.00000 -0.00921 -0.00879 1.55384 A10 1.54533 -0.00129 0.00000 -0.02478 -0.02516 1.52017 A11 2.10740 0.00173 0.00000 0.00103 0.00101 2.10841 A12 1.88796 -0.01629 0.00000 -0.01412 -0.01447 1.87349 A13 1.50597 0.00589 0.00000 -0.01737 -0.01644 1.48953 A14 2.11274 0.00916 0.00000 0.00412 0.00337 2.11612 A15 2.05045 0.00227 0.00000 -0.02214 -0.02340 2.02705 A16 1.82438 0.00918 0.00000 0.00216 0.00228 1.82667 A17 1.69850 -0.00347 0.00000 0.00594 0.00584 1.70435 A18 1.71051 0.00905 0.00000 0.10514 0.10475 1.81526 A19 2.09589 -0.01370 0.00000 -0.00406 -0.00711 2.08878 A20 1.95829 0.02152 0.00000 0.01541 0.01552 1.97381 A21 2.37084 -0.03343 0.00000 -0.04429 -0.04441 2.32643 A22 1.95378 0.01181 0.00000 0.02832 0.02807 1.98185 A23 1.95926 -0.01138 0.00000 -0.01925 -0.01897 1.94029 A24 1.77449 0.00980 0.00000 0.00157 0.00119 1.77568 A25 2.35339 -0.02865 0.00000 -0.04471 -0.04538 2.30802 A26 1.94608 0.01065 0.00000 0.02221 0.02206 1.96814 A27 1.73686 -0.00800 0.00000 -0.02410 -0.02421 1.71265 A28 1.98199 0.01730 0.00000 0.02325 0.02396 2.00595 A29 1.60536 0.00834 0.00000 0.00389 0.00313 1.60849 A30 1.91259 0.00263 0.00000 0.01963 0.01901 1.93161 A31 1.89471 -0.00402 0.00000 -0.01232 -0.01303 1.88169 A32 1.07727 0.00101 0.00000 0.01313 0.01250 1.08977 A33 1.96107 0.01084 0.00000 0.01543 0.01467 1.97574 A34 1.94006 0.01321 0.00000 0.00376 0.00216 1.94222 A35 1.60878 0.01781 0.00000 0.00788 0.00874 1.61752 A36 2.37892 -0.02553 0.00000 -0.02779 -0.03104 2.34788 A37 1.62981 -0.00711 0.00000 0.00888 0.00941 1.63922 A38 1.84163 0.00612 0.00000 0.03754 0.03739 1.87902 A39 1.54907 0.00948 0.00000 0.07546 0.07432 1.62339 A40 1.79780 0.01955 0.00000 0.05275 0.05177 1.84958 A41 0.67326 0.01500 0.00000 0.01422 0.01542 0.68868 A42 2.10345 -0.01621 0.00000 -0.00564 -0.00611 2.09735 D1 -1.10892 0.01008 0.00000 0.02624 0.02546 -1.08346 D2 -1.53612 0.00602 0.00000 0.00196 0.00265 -1.53347 D3 -3.08618 0.00017 0.00000 0.00088 0.00067 -3.08551 D4 -0.00369 0.00600 0.00000 -0.01477 -0.01464 -0.01832 D5 1.99657 0.00541 0.00000 0.02643 0.02583 2.02240 D6 1.56937 0.00135 0.00000 0.00214 0.00302 1.57239 D7 0.01931 -0.00450 0.00000 0.00106 0.00104 0.02035 D8 3.10181 0.00133 0.00000 -0.01458 -0.01427 3.08754 D9 -0.07057 0.00175 0.00000 0.01349 0.01361 -0.05697 D10 3.04239 -0.00292 0.00000 -0.01357 -0.01267 3.02972 D11 3.09910 0.00653 0.00000 0.01492 0.01488 3.11397 D12 -0.07113 0.00186 0.00000 -0.01214 -0.01140 -0.08253 D13 -3.11317 -0.00200 0.00000 -0.03847 -0.03851 3.13150 D14 1.08834 -0.01496 0.00000 -0.05655 -0.05623 1.03211 D15 -0.87958 0.00680 0.00000 -0.01601 -0.01636 -0.89593 D16 -2.96125 -0.00616 0.00000 -0.03409 -0.03408 -2.99533 D17 -1.07647 0.00087 0.00000 0.04173 0.04084 -1.03563 D18 0.46033 0.00294 0.00000 0.05223 0.05165 0.51198 D19 2.00646 0.00685 0.00000 0.02671 0.02631 2.03277 D20 1.06115 -0.00589 0.00000 0.00401 0.00448 1.06563 D21 -2.05894 -0.00154 0.00000 0.02556 0.02657 -2.03237 D22 1.48139 -0.00050 0.00000 0.00089 0.00031 1.48170 D23 -1.63870 0.00385 0.00000 0.02244 0.02239 -1.61630 D24 -3.12089 -0.00101 0.00000 -0.00257 -0.00276 -3.12364 D25 0.04221 0.00334 0.00000 0.01898 0.01933 0.06154 D26 -0.21326 -0.01374 0.00000 -0.10868 -0.10846 -0.32172 D27 2.94983 -0.00939 0.00000 -0.08713 -0.08638 2.86346 D28 -0.93907 0.01811 0.00000 -0.02166 -0.02282 -0.96189 D29 -3.08672 0.00564 0.00000 -0.04521 -0.04461 -3.13133 D30 -1.37562 0.01503 0.00000 0.00810 0.00802 -1.36760 D31 3.07114 0.01103 0.00000 -0.01937 -0.01955 3.05159 D32 0.92349 -0.00144 0.00000 -0.04292 -0.04133 0.88216 D33 2.63459 0.00795 0.00000 0.01039 0.01130 2.64588 D34 -0.06304 -0.00273 0.00000 0.03590 0.03733 -0.02571 D35 2.04485 0.00115 0.00000 0.04403 0.04411 2.08896 D36 -1.16767 -0.01683 0.00000 -0.05409 -0.05437 -1.22204 D37 0.39452 0.00068 0.00000 0.03004 0.02900 0.42352 D38 -2.15405 0.00005 0.00000 0.04724 0.04862 -2.10543 D39 -0.04616 0.00392 0.00000 0.05537 0.05541 0.00925 D40 3.02450 -0.01406 0.00000 -0.04275 -0.04307 2.98143 D41 -1.69649 0.00346 0.00000 0.04138 0.04029 -1.65620 D42 1.04106 0.01195 0.00000 0.03729 0.03874 1.07980 D43 -3.13424 0.01582 0.00000 0.04543 0.04553 -3.08871 D44 -0.06357 -0.00216 0.00000 -0.05269 -0.05295 -0.11652 D45 1.49861 0.01535 0.00000 0.03144 0.03041 1.52903 D46 1.61729 -0.00148 0.00000 -0.01244 -0.01151 1.60579 D47 -2.86741 -0.00890 0.00000 -0.04277 -0.04195 -2.90936 D48 0.85824 0.00336 0.00000 -0.08218 -0.08379 0.77445 D49 2.09762 0.00251 0.00000 -0.01539 -0.01716 2.08046 Item Value Threshold Converged? Maximum Force 0.064430 0.000450 NO RMS Force 0.017136 0.000300 NO Maximum Displacement 0.167647 0.001800 NO RMS Displacement 0.031742 0.001200 NO Predicted change in Energy=-4.022736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035652 0.215722 0.252617 2 6 0 1.404641 0.093224 0.207871 3 6 0 0.587396 2.550085 0.189266 4 6 0 -0.502137 1.562200 0.200782 5 1 0 -0.827739 -0.536930 0.289594 6 1 0 -1.495396 2.007616 0.124479 7 6 0 2.140080 0.807813 -1.485190 8 1 0 3.228518 0.722245 -1.509600 9 1 0 1.352326 0.069494 -1.527454 10 6 0 1.676295 2.214405 -1.445386 11 1 0 2.492851 2.936232 -1.456102 12 1 0 0.619249 2.277840 -1.580814 13 1 0 0.384184 3.599746 0.168252 14 1 0 1.897618 -0.855449 0.187839 15 1 0 1.528900 2.207102 0.517189 16 1 0 1.959746 0.998007 0.124850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446185 0.000000 3 C 2.416910 2.589287 0.000000 4 C 1.425938 2.407020 1.470759 0.000000 5 H 1.093277 2.321054 3.397401 2.126088 0.000000 6 H 2.314770 3.475927 2.153251 1.091229 2.635857 7 C 2.846814 1.979385 2.872307 3.223804 3.710275 8 H 3.743898 2.583003 3.633548 4.189119 4.612574 9 H 2.261972 1.736276 3.112167 2.941769 2.902085 10 C 3.131886 2.703048 1.992604 2.807278 4.104898 11 H 4.088303 3.469252 2.546979 3.688249 5.112399 12 H 2.835965 2.930663 1.791177 2.223451 3.676294 13 H 3.411011 3.652205 1.069356 2.222209 4.312258 14 H 2.211138 1.069302 3.648883 3.406467 2.745793 15 H 2.546255 2.140000 1.054325 2.154326 3.624259 16 H 2.147069 1.064738 2.072786 2.526846 3.186416 6 7 8 9 10 6 H 0.000000 7 C 4.152981 0.000000 8 H 5.161178 1.092069 0.000000 9 H 3.820304 1.080489 1.986579 0.000000 10 C 3.544977 1.481615 2.154080 2.170791 0.000000 11 H 4.389382 2.157652 2.333626 3.086111 1.089914 12 H 2.729977 2.117322 3.038623 2.327454 1.067573 13 H 2.463659 3.689435 4.380118 4.034278 2.488483 14 H 4.440011 2.371551 2.672398 2.023634 3.484309 15 H 3.056204 2.518149 3.033377 2.963294 1.968116 16 H 3.599627 1.631234 2.087404 1.990278 2.006392 11 12 13 14 15 11 H 0.000000 12 H 1.989828 0.000000 13 H 2.743219 2.204977 0.000000 14 H 4.175367 3.818358 4.705276 0.000000 15 H 2.314025 2.287813 1.836188 3.102199 0.000000 16 H 2.557406 2.518769 3.041928 1.855566 1.342188 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 -1.244924 -0.912090 -0.193132 2 6 0 -0.051291 -1.281145 0.535215 3 6 0 -0.474309 1.273029 0.494517 4 6 0 -1.468462 0.494641 -0.259740 5 1 0 -1.987149 -1.514280 -0.723909 6 1 0 -2.196373 1.112476 -0.788141 7 6 0 1.576833 -0.560901 -0.329901 8 1 0 2.474227 -0.833755 0.229428 9 1 0 0.884321 -1.142838 -0.920861 10 6 0 1.309492 0.896254 -0.309575 11 1 0 2.053961 1.461616 0.250821 12 1 0 0.526029 1.155931 -0.986674 13 1 0 -0.528073 2.339788 0.546060 14 1 0 0.272796 -2.296151 0.625425 15 1 0 0.078829 0.742624 1.218609 16 1 0 0.537402 -0.484134 0.924935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9413775 3.7486396 2.4672299 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5340303803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.418120389 A.U. after 15 cycles Convg = 0.6164D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001259538 0.046575080 0.002220102 2 6 -0.045484567 -0.034890798 0.025702627 3 6 -0.035827676 -0.023450025 0.008294340 4 6 0.063944162 0.025947325 0.013044578 5 1 0.026077893 -0.004247827 -0.002080588 6 1 0.006301685 -0.023668518 0.001799527 7 6 -0.030748160 0.062128705 -0.023603750 8 1 -0.017234690 -0.019440162 0.003410720 9 1 0.028285434 0.000974089 -0.059950943 10 6 0.001335530 -0.050923281 -0.024963343 11 1 -0.024796802 0.005059904 -0.006631479 12 1 0.020048669 0.023869197 -0.058966821 13 1 0.000362181 0.000997379 0.000349484 14 1 0.000229212 -0.000497861 0.013168670 15 1 -0.004081724 0.022771375 0.046209729 16 1 0.012848393 -0.031204581 0.061997145 ------------------------------------------------------------------- Cartesian Forces: Max 0.063944162 RMS 0.029185602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047311822 RMS 0.014175386 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 --- -0.11338 -0.00736 -0.00167 0.00888 0.00989 Eigenvalues --- 0.01043 0.01378 0.01449 0.01760 0.01988 Eigenvalues --- 0.02350 0.02509 0.02807 0.03354 0.03847 Eigenvalues --- 0.04548 0.05007 0.05713 0.05836 0.06575 Eigenvalues --- 0.06967 0.07743 0.07882 0.09775 0.10105 Eigenvalues --- 0.10888 0.12723 0.15495 0.17140 0.19883 Eigenvalues --- 0.23103 0.25431 0.26318 0.29242 0.30199 Eigenvalues --- 0.30316 0.30417 0.30643 0.32738 0.37406 Eigenvalues --- 0.40768 0.40970 Eigenvectors required to have negative eigenvalues: R9 R4 R2 R16 R1 1 0.40096 0.34876 0.27233 -0.26919 -0.25889 R8 A18 A29 D36 A39 1 -0.24948 -0.22817 -0.18204 0.17599 -0.17179 RFO step: Lambda0=1.231982561D-03 Lambda=-1.09075136D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.02711525 RMS(Int)= 0.00121203 Iteration 2 RMS(Cart)= 0.00084448 RMS(Int)= 0.00065153 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00065153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73289 -0.04731 0.00000 -0.03261 -0.03220 2.70070 R2 2.69463 -0.02508 0.00000 -0.04409 -0.04375 2.65088 R3 2.06599 -0.01604 0.00000 -0.01232 -0.01232 2.05367 R4 3.74050 0.01875 0.00000 -0.03342 -0.03461 3.70588 R5 3.28109 0.03428 0.00000 0.07269 0.07191 3.35299 R6 2.02069 0.00030 0.00000 -0.00001 -0.00001 2.02067 R7 2.01206 -0.00776 0.00000 -0.01623 -0.01451 1.99756 R8 2.77933 -0.04714 0.00000 -0.05502 -0.05519 2.72414 R9 3.76548 0.01030 0.00000 0.04340 0.04343 3.80891 R10 3.38483 0.02894 0.00000 0.07520 0.07542 3.46026 R11 2.02079 0.00090 0.00000 0.00055 0.00055 2.02134 R12 1.99239 -0.00810 0.00000 -0.00011 -0.00013 1.99225 R13 2.06212 -0.01552 0.00000 -0.01130 -0.01130 2.05082 R14 2.06371 -0.01573 0.00000 -0.01300 -0.01300 2.05071 R15 2.04183 -0.01882 0.00000 -0.02458 -0.02422 2.01760 R16 2.79985 -0.03147 0.00000 -0.03709 -0.03842 2.76142 R17 3.08259 0.02587 0.00000 0.10887 0.11020 3.19278 R18 2.05964 -0.01516 0.00000 -0.01093 -0.01093 2.04871 R19 2.01742 -0.01744 0.00000 -0.01253 -0.01256 2.00486 R20 3.71920 0.03033 0.00000 -0.03386 -0.03355 3.68565 R21 3.79153 0.03761 0.00000 0.12420 0.12389 3.91542 A1 1.98741 0.01269 0.00000 0.01741 0.01731 2.00473 A2 2.29734 -0.02800 0.00000 -0.04586 -0.04579 2.25154 A3 1.99795 0.01519 0.00000 0.02851 0.02854 2.02649 A4 1.94542 -0.01610 0.00000 -0.01500 -0.01485 1.93057 A5 1.57287 0.00208 0.00000 0.00623 0.00653 1.57940 A6 2.13516 0.00590 0.00000 0.00351 0.00311 2.13827 A7 2.03718 -0.00636 0.00000 0.00113 -0.00103 2.03615 A8 1.70416 0.01284 0.00000 0.02122 0.02065 1.72482 A9 1.55384 0.00359 0.00000 0.00230 0.00217 1.55601 A10 1.52017 -0.00009 0.00000 0.07212 0.07233 1.59250 A11 2.10841 0.00089 0.00000 0.00128 0.00023 2.10864 A12 1.87349 -0.01220 0.00000 -0.02492 -0.02460 1.84889 A13 1.48953 0.00518 0.00000 -0.00315 -0.00286 1.48667 A14 2.11612 0.00690 0.00000 0.01325 0.01357 2.12968 A15 2.02705 0.00167 0.00000 0.01063 0.00984 2.03689 A16 1.82667 0.00709 0.00000 0.01677 0.01649 1.84316 A17 1.70435 -0.00421 0.00000 0.00781 0.00774 1.71209 A18 1.81526 0.01079 0.00000 -0.04111 -0.04117 1.77409 A19 2.08878 -0.01179 0.00000 -0.01072 -0.01120 2.07758 A20 1.97381 0.01763 0.00000 0.02469 0.02402 1.99783 A21 2.32643 -0.02854 0.00000 -0.04821 -0.04784 2.27859 A22 1.98185 0.01072 0.00000 0.02330 0.02358 2.00543 A23 1.94029 -0.01023 0.00000 -0.01890 -0.01964 1.92065 A24 1.77568 0.00821 0.00000 0.01333 0.01303 1.78871 A25 2.30802 -0.02550 0.00000 -0.03844 -0.03883 2.26919 A26 1.96814 0.00959 0.00000 0.01896 0.01899 1.98713 A27 1.71265 -0.00803 0.00000 -0.03229 -0.03111 1.68154 A28 2.00595 0.01539 0.00000 0.01680 0.01556 2.02151 A29 1.60849 0.00841 0.00000 0.06133 0.06018 1.66867 A30 1.93161 0.00211 0.00000 0.00257 0.00220 1.93381 A31 1.88169 -0.00401 0.00000 -0.01430 -0.01404 1.86765 A32 1.08977 0.00100 0.00000 -0.00629 -0.00705 1.08272 A33 1.97574 0.00923 0.00000 0.02068 0.02032 1.99606 A34 1.94222 0.01095 0.00000 0.01840 0.01873 1.96095 A35 1.61752 0.01368 0.00000 0.00837 0.00853 1.62606 A36 2.34788 -0.02338 0.00000 -0.04320 -0.04332 2.30456 A37 1.63922 -0.00605 0.00000 -0.00991 -0.01000 1.62922 A38 1.87902 0.00496 0.00000 0.00453 0.00533 1.88435 A39 1.62339 0.01099 0.00000 0.02385 0.02344 1.64683 A40 1.84958 0.01921 0.00000 0.03057 0.02962 1.87920 A41 0.68868 0.01170 0.00000 -0.00252 -0.00215 0.68654 A42 2.09735 -0.01476 0.00000 -0.10195 -0.10062 1.99673 D1 -1.08346 0.00800 0.00000 -0.01175 -0.01244 -1.09590 D2 -1.53347 0.00556 0.00000 -0.02394 -0.02356 -1.55703 D3 -3.08551 0.00005 0.00000 -0.03057 -0.03026 -3.11577 D4 -0.01832 0.00666 0.00000 0.05994 0.06070 0.04237 D5 2.02240 0.00405 0.00000 -0.00881 -0.00951 2.01289 D6 1.57239 0.00161 0.00000 -0.02100 -0.02063 1.55176 D7 0.02035 -0.00390 0.00000 -0.02763 -0.02733 -0.00698 D8 3.08754 0.00272 0.00000 0.06288 0.06363 -3.13202 D9 -0.05697 0.00196 0.00000 0.01981 0.02029 -0.03667 D10 3.02972 -0.00190 0.00000 0.01548 0.01609 3.04581 D11 3.11397 0.00613 0.00000 0.01898 0.01934 3.13331 D12 -0.08253 0.00227 0.00000 0.01465 0.01513 -0.06740 D13 3.13150 -0.00116 0.00000 -0.00866 -0.00866 3.12284 D14 1.03211 -0.01228 0.00000 -0.02961 -0.02892 1.00319 D15 -0.89593 0.00578 0.00000 0.00117 0.00030 -0.89564 D16 -2.99533 -0.00534 0.00000 -0.01977 -0.01996 -3.01529 D17 -1.03563 -0.00052 0.00000 -0.05905 -0.05776 -1.09339 D18 0.51198 0.00215 0.00000 -0.01573 -0.01404 0.49794 D19 2.03277 0.00622 0.00000 0.03008 0.03168 2.06446 D20 1.06563 -0.00488 0.00000 -0.02938 -0.02902 1.03661 D21 -2.03237 -0.00044 0.00000 -0.02352 -0.02310 -2.05547 D22 1.48170 0.00091 0.00000 -0.02597 -0.02583 1.45587 D23 -1.61630 0.00534 0.00000 -0.02011 -0.01991 -1.63621 D24 -3.12364 -0.00102 0.00000 -0.01895 -0.01869 3.14086 D25 0.06154 0.00342 0.00000 -0.01309 -0.01277 0.04878 D26 -0.32172 -0.01368 0.00000 0.02103 0.02135 -0.30038 D27 2.86346 -0.00924 0.00000 0.02689 0.02727 2.89073 D28 -0.96189 0.01456 0.00000 0.00475 0.00463 -0.95727 D29 -3.13133 0.00438 0.00000 -0.01308 -0.01264 3.13922 D30 -1.36760 0.01219 0.00000 -0.00258 -0.00136 -1.36897 D31 3.05159 0.00914 0.00000 -0.00675 -0.00705 3.04454 D32 0.88216 -0.00105 0.00000 -0.02458 -0.02431 0.85785 D33 2.64588 0.00677 0.00000 -0.01408 -0.01304 2.63285 D34 -0.02571 -0.00177 0.00000 0.01677 0.01615 -0.00956 D35 2.08896 0.00104 0.00000 0.01463 0.01390 2.10286 D36 -1.22204 -0.01716 0.00000 -0.01037 -0.01126 -1.23330 D37 0.42352 0.00089 0.00000 0.01999 0.01918 0.44270 D38 -2.10543 0.00090 0.00000 0.02222 0.02240 -2.08303 D39 0.00925 0.00371 0.00000 0.02008 0.02014 0.02939 D40 2.98143 -0.01448 0.00000 -0.00492 -0.00501 2.97642 D41 -1.65620 0.00356 0.00000 0.02544 0.02543 -1.63077 D42 1.07980 0.01239 0.00000 0.07777 0.07850 1.15829 D43 -3.08871 0.01520 0.00000 0.07563 0.07624 -3.01247 D44 -0.11652 -0.00299 0.00000 0.05063 0.05108 -0.06545 D45 1.52903 0.01505 0.00000 0.08099 0.08152 1.61055 D46 1.60579 -0.00088 0.00000 0.03117 0.03091 1.63670 D47 -2.90936 -0.00760 0.00000 0.01123 0.01060 -2.89876 D48 0.77445 0.00131 0.00000 0.03808 0.03791 0.81237 D49 2.08046 0.00157 0.00000 0.03604 0.03663 2.11708 Item Value Threshold Converged? Maximum Force 0.047312 0.000450 NO RMS Force 0.014175 0.000300 NO Maximum Displacement 0.142514 0.001800 NO RMS Displacement 0.027113 0.001200 NO Predicted change in Energy=-3.242145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022946 0.246051 0.235373 2 6 0 1.397520 0.092695 0.200453 3 6 0 0.577221 2.561165 0.203271 4 6 0 -0.473532 1.574282 0.211238 5 1 0 -0.793468 -0.520188 0.249972 6 1 0 -1.479312 1.977140 0.148945 7 6 0 2.128232 0.807837 -1.472993 8 1 0 3.208404 0.703948 -1.481624 9 1 0 1.366444 0.066543 -1.573410 10 6 0 1.668073 2.194609 -1.451500 11 1 0 2.463931 2.930370 -1.476108 12 1 0 0.621346 2.274842 -1.604756 13 1 0 0.369794 3.610342 0.184609 14 1 0 1.872093 -0.865465 0.190445 15 1 0 1.536425 2.234287 0.494011 16 1 0 1.970652 0.980894 0.200265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429147 0.000000 3 C 2.391857 2.601200 0.000000 4 C 1.402785 2.386640 1.441555 0.000000 5 H 1.086756 2.275632 3.372788 2.119118 0.000000 6 H 2.263877 3.439469 2.138542 1.085250 2.591762 7 C 2.803869 1.961068 2.879176 3.192687 3.642607 8 H 3.687733 2.546039 3.634729 4.144867 4.529008 9 H 2.287864 1.774328 3.162690 2.973846 2.886900 10 C 3.082526 2.687042 2.015587 2.781363 4.040336 11 H 4.039714 3.464172 2.552705 3.648945 5.049390 12 H 2.813748 2.936493 1.831090 2.233244 3.640591 13 H 3.387518 3.664740 1.069648 2.203962 4.291704 14 H 2.197421 1.069294 3.663147 3.384487 2.688489 15 H 2.540003 2.166077 1.054254 2.134360 3.615949 16 H 2.125008 1.057061 2.106873 2.515207 3.145802 6 7 8 9 10 6 H 0.000000 7 C 4.124599 0.000000 8 H 5.123910 1.085191 0.000000 9 H 3.836041 1.067670 1.951288 0.000000 10 C 3.537619 1.461282 2.143735 2.152791 0.000000 11 H 4.370195 2.148918 2.347600 3.068460 1.084130 12 H 2.752609 2.107171 3.029149 2.330824 1.060926 13 H 2.467349 3.700511 4.391033 4.079517 2.523229 14 H 4.394774 2.373304 2.654166 2.058034 3.478744 15 H 3.046287 2.500820 3.006757 3.000373 1.950364 16 H 3.591293 1.689548 2.106533 2.084953 2.071952 11 12 13 14 15 11 H 0.000000 12 H 1.959945 0.000000 13 H 2.757853 2.246924 0.000000 14 H 4.187605 3.827355 4.721206 0.000000 15 H 2.286081 2.289943 1.830378 3.132617 0.000000 16 H 2.618016 2.598659 3.078472 1.849014 1.358615 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 -1.182027 -0.937622 -0.204653 2 6 0 -0.005139 -1.281960 0.529395 3 6 0 -0.548032 1.261648 0.489782 4 6 0 -1.467086 0.435079 -0.251977 5 1 0 -1.863228 -1.586584 -0.748576 6 1 0 -2.235155 0.977962 -0.793377 7 6 0 1.585356 -0.499040 -0.309146 8 1 0 2.470775 -0.750287 0.265787 9 1 0 0.978148 -1.112265 -0.937775 10 6 0 1.269582 0.927705 -0.314798 11 1 0 1.975641 1.544225 0.229924 12 1 0 0.502527 1.168464 -1.007059 13 1 0 -0.651624 2.325303 0.535124 14 1 0 0.338766 -2.289997 0.624160 15 1 0 0.055788 0.775413 1.204225 16 1 0 0.512442 -0.487094 0.995954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9691832 3.8129618 2.5013548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9248141187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.449895598 A.U. after 14 cycles Convg = 0.5946D-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 0.000291147 0.026463798 0.006326210 2 6 -0.034522521 -0.029086808 0.020006857 3 6 -0.025968866 -0.016322322 0.006901524 4 6 0.044968193 0.028931561 0.012931047 5 1 0.019958865 -0.003958673 -0.001906731 6 1 0.004208576 -0.018570136 0.000772538 7 6 -0.026863075 0.054601032 -0.020783642 8 1 -0.012470360 -0.017203362 0.002030836 9 1 0.022810439 -0.002532162 -0.057129657 10 6 0.001073364 -0.044882838 -0.024736648 11 1 -0.020236262 0.005684641 -0.005512770 12 1 0.015175621 0.021516499 -0.055491370 13 1 0.000188286 0.000587575 -0.000327234 14 1 0.000131342 -0.000378966 0.011429701 15 1 -0.002102493 0.022017807 0.044452549 16 1 0.013357743 -0.026867646 0.061036790 ------------------------------------------------------------------- Cartesian Forces: Max 0.061036790 RMS 0.025186706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035236703 RMS 0.011830326 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11289 -0.00648 -0.00189 0.00938 0.01018 Eigenvalues --- 0.01151 0.01322 0.01454 0.01617 0.01894 Eigenvalues --- 0.02167 0.02349 0.02758 0.02935 0.03845 Eigenvalues --- 0.04548 0.04996 0.05675 0.05842 0.06543 Eigenvalues --- 0.06971 0.07766 0.07940 0.09749 0.10067 Eigenvalues --- 0.11111 0.12700 0.15476 0.17113 0.19899 Eigenvalues --- 0.23466 0.25501 0.26247 0.29619 0.30197 Eigenvalues --- 0.30321 0.30453 0.31199 0.33183 0.37992 Eigenvalues --- 0.40774 0.40970 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R1 R2 1 0.39754 0.34609 -0.26949 -0.26360 0.26071 R8 A18 A29 D36 A39 1 -0.25419 -0.23191 -0.18056 0.17886 -0.17353 RFO step: Lambda0=8.166202783D-04 Lambda=-9.49523564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.03336357 RMS(Int)= 0.00110183 Iteration 2 RMS(Cart)= 0.00086651 RMS(Int)= 0.00062130 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00062130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70070 -0.03440 0.00000 -0.03782 -0.03791 2.66279 R2 2.65088 -0.00908 0.00000 0.03202 0.03184 2.68272 R3 2.05367 -0.01139 0.00000 -0.00684 -0.00684 2.04683 R4 3.70588 0.01747 0.00000 0.07968 0.07822 3.78411 R5 3.35299 0.03207 0.00000 0.06638 0.06686 3.41985 R6 2.02067 0.00029 0.00000 0.00024 0.00024 2.02091 R7 1.99756 -0.00405 0.00000 0.00281 0.00323 2.00079 R8 2.72414 -0.03362 0.00000 -0.02971 -0.02979 2.69436 R9 3.80891 0.01047 0.00000 -0.02289 -0.02292 3.78599 R10 3.46026 0.02712 0.00000 0.12732 0.12699 3.58725 R11 2.02134 0.00055 0.00000 0.00104 0.00104 2.02238 R12 1.99225 -0.00618 0.00000 0.00207 0.00296 1.99521 R13 2.05082 -0.01084 0.00000 -0.00468 -0.00468 2.04615 R14 2.05071 -0.01078 0.00000 -0.00338 -0.00338 2.04733 R15 2.01760 -0.01095 0.00000 0.00492 0.00567 2.02328 R16 2.76142 -0.02431 0.00000 -0.04394 -0.04334 2.71808 R17 3.19278 0.02452 0.00000 0.04394 0.04461 3.23739 R18 2.04871 -0.01087 0.00000 -0.00568 -0.00568 2.04303 R19 2.00486 -0.01148 0.00000 -0.00648 -0.00594 1.99892 R20 3.68565 0.02888 0.00000 0.13230 0.13227 3.81792 R21 3.91542 0.03524 0.00000 0.08531 0.08461 4.00003 A1 2.00473 0.00987 0.00000 0.00949 0.00954 2.01427 A2 2.25154 -0.02221 0.00000 -0.02332 -0.02334 2.22820 A3 2.02649 0.01223 0.00000 0.01371 0.01366 2.04016 A4 1.93057 -0.01253 0.00000 -0.00234 -0.00337 1.92720 A5 1.57940 0.00200 0.00000 0.04578 0.04562 1.62502 A6 2.13827 0.00443 0.00000 0.00572 0.00563 2.14390 A7 2.03615 -0.00440 0.00000 0.00522 0.00572 2.04187 A8 1.72482 0.01074 0.00000 0.01882 0.01902 1.74384 A9 1.55601 0.00298 0.00000 -0.02181 -0.02112 1.53488 A10 1.59250 0.00122 0.00000 -0.01018 -0.01118 1.58132 A11 2.10864 -0.00013 0.00000 -0.01115 -0.01166 2.09698 A12 1.84889 -0.00928 0.00000 -0.00835 -0.00889 1.84000 A13 1.48667 0.00513 0.00000 -0.01561 -0.01482 1.47185 A14 2.12968 0.00533 0.00000 -0.00377 -0.00414 2.12554 A15 2.03689 0.00275 0.00000 -0.00134 -0.00185 2.03503 A16 1.84316 0.00581 0.00000 -0.00001 0.00020 1.84335 A17 1.71209 -0.00405 0.00000 0.00876 0.00859 1.72067 A18 1.77409 0.00993 0.00000 0.07238 0.07166 1.84575 A19 2.07758 -0.01079 0.00000 -0.01403 -0.01544 2.06215 A20 1.99783 0.01351 0.00000 0.00532 0.00526 2.00309 A21 2.27859 -0.02296 0.00000 -0.02974 -0.02987 2.24872 A22 2.00543 0.00924 0.00000 0.02291 0.02267 2.02810 A23 1.92065 -0.00948 0.00000 -0.01652 -0.01601 1.90465 A24 1.78871 0.00751 0.00000 -0.00292 -0.00386 1.78485 A25 2.26919 -0.02238 0.00000 -0.04807 -0.04901 2.22018 A26 1.98713 0.00805 0.00000 0.02425 0.02407 2.01120 A27 1.68154 -0.00737 0.00000 -0.03447 -0.03437 1.64717 A28 2.02151 0.01326 0.00000 0.02530 0.02629 2.04780 A29 1.66867 0.00797 0.00000 0.00042 -0.00091 1.66776 A30 1.93381 0.00270 0.00000 0.02382 0.02290 1.95670 A31 1.86765 -0.00408 0.00000 -0.01904 -0.01924 1.84841 A32 1.08272 0.00236 0.00000 0.00762 0.00770 1.09043 A33 1.99606 0.00771 0.00000 0.01247 0.01185 2.00791 A34 1.96095 0.01032 0.00000 0.01069 0.00961 1.97056 A35 1.62606 0.01288 0.00000 0.01039 0.01034 1.63640 A36 2.30456 -0.02113 0.00000 -0.04312 -0.04545 2.25911 A37 1.62922 -0.00634 0.00000 0.00912 0.00931 1.63853 A38 1.88435 0.00397 0.00000 0.04595 0.04609 1.93044 A39 1.64683 0.00957 0.00000 0.06692 0.06619 1.71302 A40 1.87920 0.01801 0.00000 0.04159 0.04063 1.91983 A41 0.68654 0.01188 0.00000 0.01435 0.01525 0.70179 A42 1.99673 -0.01247 0.00000 -0.03614 -0.03673 1.96000 D1 -1.09590 0.00765 0.00000 0.02192 0.02159 -1.07432 D2 -1.55703 0.00546 0.00000 -0.00298 -0.00184 -1.55888 D3 -3.11577 0.00065 0.00000 -0.00629 -0.00613 -3.12190 D4 0.04237 0.00774 0.00000 0.00876 0.00903 0.05140 D5 2.01289 0.00336 0.00000 0.01757 0.01708 2.02997 D6 1.55176 0.00118 0.00000 -0.00733 -0.00635 1.54541 D7 -0.00698 -0.00363 0.00000 -0.01064 -0.01064 -0.01762 D8 -3.13202 0.00346 0.00000 0.00441 0.00452 -3.12750 D9 -0.03667 0.00158 0.00000 0.01948 0.01934 -0.01733 D10 3.04581 -0.00234 0.00000 -0.01303 -0.01267 3.03313 D11 3.13331 0.00597 0.00000 0.02397 0.02407 -3.12581 D12 -0.06740 0.00204 0.00000 -0.00853 -0.00795 -0.07535 D13 3.12284 -0.00060 0.00000 -0.04941 -0.04955 3.07329 D14 1.00319 -0.00966 0.00000 -0.06815 -0.06775 0.93544 D15 -0.89564 0.00484 0.00000 -0.03220 -0.03264 -0.92828 D16 -3.01529 -0.00422 0.00000 -0.05094 -0.05085 -3.06614 D17 -1.09339 -0.00082 0.00000 0.01308 0.01271 -1.08068 D18 0.49794 0.00189 0.00000 0.05938 0.05841 0.55635 D19 2.06446 0.00609 0.00000 0.02769 0.02727 2.09173 D20 1.03661 -0.00467 0.00000 -0.00519 -0.00518 1.03143 D21 -2.05547 -0.00019 0.00000 0.02381 0.02439 -2.03108 D22 1.45587 0.00040 0.00000 -0.01603 -0.01670 1.43917 D23 -1.63621 0.00488 0.00000 0.01297 0.01287 -1.62334 D24 3.14086 -0.00126 0.00000 -0.01532 -0.01563 3.12523 D25 0.04878 0.00321 0.00000 0.01368 0.01394 0.06272 D26 -0.30038 -0.01328 0.00000 -0.08929 -0.08954 -0.38992 D27 2.89073 -0.00881 0.00000 -0.06029 -0.05997 2.83076 D28 -0.95727 0.01220 0.00000 -0.04774 -0.04896 -1.00623 D29 3.13922 0.00361 0.00000 -0.06566 -0.06523 3.07399 D30 -1.36897 0.01060 0.00000 -0.00215 -0.00210 -1.37107 D31 3.04454 0.00788 0.00000 -0.03805 -0.03871 3.00583 D32 0.85785 -0.00071 0.00000 -0.05596 -0.05498 0.80286 D33 2.63285 0.00628 0.00000 0.00754 0.00815 2.64099 D34 -0.00956 -0.00193 0.00000 0.06300 0.06383 0.05426 D35 2.10286 0.00030 0.00000 0.06501 0.06479 2.16765 D36 -1.23330 -0.01620 0.00000 -0.02909 -0.02939 -1.26269 D37 0.44270 0.00062 0.00000 0.04898 0.04839 0.49109 D38 -2.08303 0.00077 0.00000 0.07263 0.07362 -2.00940 D39 0.02939 0.00299 0.00000 0.07464 0.07459 0.10398 D40 2.97642 -0.01350 0.00000 -0.01946 -0.01959 2.95683 D41 -1.63077 0.00332 0.00000 0.05862 0.05819 -1.57258 D42 1.15829 0.01212 0.00000 0.06193 0.06286 1.22115 D43 -3.01247 0.01435 0.00000 0.06394 0.06382 -2.94865 D44 -0.06545 -0.00215 0.00000 -0.03016 -0.03036 -0.09581 D45 1.61055 0.01467 0.00000 0.04792 0.04742 1.65797 D46 1.63670 -0.00044 0.00000 -0.00296 -0.00242 1.63428 D47 -2.89876 -0.00651 0.00000 -0.04530 -0.04471 -2.94347 D48 0.81237 0.00146 0.00000 -0.07589 -0.07683 0.73554 D49 2.11708 0.00138 0.00000 -0.00807 -0.00891 2.10817 Item Value Threshold Converged? Maximum Force 0.035237 0.000450 NO RMS Force 0.011830 0.000300 NO Maximum Displacement 0.126614 0.001800 NO RMS Displacement 0.033526 0.001200 NO Predicted change in Energy=-3.135272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020646 0.251964 0.237962 2 6 0 1.375686 0.065907 0.203854 3 6 0 0.593816 2.568382 0.207574 4 6 0 -0.455521 1.603315 0.228186 5 1 0 -0.790122 -0.510331 0.238403 6 1 0 -1.463744 1.991755 0.157471 7 6 0 2.141917 0.833604 -1.479412 8 1 0 3.221060 0.741469 -1.452535 9 1 0 1.427800 0.045820 -1.604993 10 6 0 1.640831 2.181645 -1.456169 11 1 0 2.396929 2.952062 -1.516225 12 1 0 0.604868 2.239381 -1.661954 13 1 0 0.392795 3.619261 0.183710 14 1 0 1.831634 -0.901338 0.189314 15 1 0 1.536445 2.249396 0.560353 16 1 0 1.977130 0.937062 0.222655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409087 0.000000 3 C 2.396723 2.621778 0.000000 4 C 1.419635 2.391137 1.425793 0.000000 5 H 1.083138 2.241422 3.375605 2.139992 0.000000 6 H 2.261832 3.431240 2.137419 1.082774 2.592441 7 C 2.822120 2.002462 2.872629 3.202348 3.654300 8 H 3.688639 2.570100 3.604995 4.133382 4.529443 9 H 2.353077 1.809709 3.216247 3.055034 2.937106 10 C 3.058472 2.702281 2.003459 2.750674 4.003479 11 H 4.026459 3.511624 2.523869 3.605351 5.022368 12 H 2.819712 2.966377 1.898289 2.258679 3.621915 13 H 3.393017 3.686842 1.070199 2.187614 4.296023 14 H 2.182524 1.069421 3.683950 3.392031 2.651207 15 H 2.553078 2.218234 1.055820 2.120303 3.623902 16 H 2.112038 1.058772 2.138923 2.522244 3.122960 6 7 8 9 10 6 H 0.000000 7 C 4.125712 0.000000 8 H 5.109083 1.083402 0.000000 9 H 3.905633 1.070671 1.929496 0.000000 10 C 3.504038 1.438347 2.138046 2.151575 0.000000 11 H 4.316045 2.134069 2.360078 3.064855 1.081126 12 H 2.766005 2.090946 3.021930 2.343538 1.057782 13 H 2.469048 3.685823 4.354086 4.127974 2.512675 14 H 4.385261 2.427128 2.706472 2.068751 3.499829 15 H 3.038063 2.555720 3.027126 3.091322 2.020358 16 H 3.599478 1.713152 2.095681 2.106269 2.116727 11 12 13 14 15 11 H 0.000000 12 H 1.934072 0.000000 13 H 2.711363 2.314199 0.000000 14 H 4.251720 3.846592 4.744060 0.000000 15 H 2.355069 2.409686 1.823822 3.186210 0.000000 16 H 2.694469 2.670373 3.115418 1.844450 1.424944 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 1.180013 0.932301 -0.218477 2 6 0 0.035249 1.308964 0.511705 3 6 0 0.539325 -1.263852 0.496162 4 6 0 1.455670 -0.460088 -0.243541 5 1 0 1.846369 1.573872 -0.781987 6 1 0 2.213375 -0.992358 -0.804763 7 6 0 -1.605005 0.480990 -0.284462 8 1 0 -2.461599 0.726967 0.331577 9 1 0 -1.055391 1.141937 -0.922748 10 6 0 -1.256201 -0.913948 -0.320847 11 1 0 -1.946702 -1.571802 0.188341 12 1 0 -0.536655 -1.139177 -1.062755 13 1 0 0.632775 -2.329017 0.541063 14 1 0 -0.292143 2.323706 0.594027 15 1 0 -0.005143 -0.778922 1.259808 16 1 0 -0.489183 0.538592 1.014196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9262505 3.8229494 2.4965624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7100175569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.479714563 A.U. after 16 cycles Convg = 0.7868D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005642955 0.034195336 0.007169963 2 6 -0.028369275 -0.022698448 0.018965478 3 6 -0.019486702 -0.013882059 0.008952590 4 6 0.040306266 0.010871808 0.010847196 5 1 0.015848713 -0.003365877 -0.001488099 6 1 0.003441445 -0.015809783 -0.000120954 7 6 -0.023706488 0.040826786 -0.019068036 8 1 -0.010145006 -0.014798309 0.002054168 9 1 0.022496632 0.001641327 -0.049798018 10 6 -0.000681710 -0.034970785 -0.023946820 11 1 -0.016966130 0.004863165 -0.004351918 12 1 0.012193825 0.018876146 -0.049644179 13 1 -0.000132284 0.000659505 -0.000607061 14 1 0.000126840 -0.000513054 0.008875861 15 1 -0.000669369 0.018273161 0.036677520 16 1 0.011386196 -0.024168919 0.055482308 ------------------------------------------------------------------- Cartesian Forces: Max 0.055482308 RMS 0.021663840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030564126 RMS 0.010091880 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 --- -0.11339 -0.00691 -0.00217 0.00935 0.01017 Eigenvalues --- 0.01147 0.01383 0.01469 0.01709 0.02000 Eigenvalues --- 0.02342 0.02598 0.02801 0.03723 0.04197 Eigenvalues --- 0.04538 0.05047 0.05649 0.05887 0.06597 Eigenvalues --- 0.06911 0.07784 0.07871 0.09734 0.10078 Eigenvalues --- 0.10978 0.13064 0.15434 0.17394 0.19947 Eigenvalues --- 0.23398 0.25451 0.26083 0.29690 0.30196 Eigenvalues --- 0.30318 0.30471 0.31211 0.33020 0.38046 Eigenvalues --- 0.40773 0.40969 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R1 R2 1 0.40393 0.32691 -0.26231 -0.25940 0.25676 R8 A18 A39 D36 A29 1 -0.24879 -0.23880 -0.18017 0.17998 -0.17963 RFO step: Lambda0=4.100927700D-06 Lambda=-7.51529974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.02643642 RMS(Int)= 0.00113266 Iteration 2 RMS(Cart)= 0.00074527 RMS(Int)= 0.00065603 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00065603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66279 -0.02513 0.00000 -0.02397 -0.02399 2.63880 R2 2.68272 -0.01960 0.00000 -0.00055 -0.00044 2.68228 R3 2.04683 -0.00889 0.00000 -0.00632 -0.00632 2.04051 R4 3.78411 0.01474 0.00000 -0.02653 -0.02707 3.75703 R5 3.41985 0.02873 0.00000 0.11248 0.11166 3.53151 R6 2.02091 0.00040 0.00000 0.00054 0.00054 2.02146 R7 2.00079 -0.00390 0.00000 -0.01002 -0.00892 1.99187 R8 2.69436 -0.02607 0.00000 -0.03990 -0.03980 2.65456 R9 3.78599 0.00941 0.00000 0.08315 0.08206 3.86805 R10 3.58725 0.02414 0.00000 0.04276 0.04358 3.63083 R11 2.02238 0.00069 0.00000 0.00091 0.00091 2.02329 R12 1.99521 -0.00434 0.00000 0.00224 0.00263 1.99784 R13 2.04615 -0.00887 0.00000 -0.00474 -0.00474 2.04141 R14 2.04733 -0.00880 0.00000 -0.00608 -0.00608 2.04125 R15 2.02328 -0.01126 0.00000 -0.01581 -0.01532 2.00796 R16 2.71808 -0.01874 0.00000 -0.04219 -0.04312 2.67496 R17 3.23739 0.02332 0.00000 0.12807 0.12896 3.36635 R18 2.04303 -0.00816 0.00000 -0.00394 -0.00394 2.03910 R19 1.99892 -0.00859 0.00000 0.00121 0.00161 2.00052 R20 3.81792 0.02443 0.00000 0.01978 0.02023 3.83815 R21 4.00003 0.03056 0.00000 0.12072 0.12040 4.12043 A1 2.01427 0.00891 0.00000 0.00673 0.00629 2.02056 A2 2.22820 -0.01825 0.00000 -0.02175 -0.02155 2.20665 A3 2.04016 0.00924 0.00000 0.01452 0.01465 2.05481 A4 1.92720 -0.01032 0.00000 -0.00574 -0.00572 1.92148 A5 1.62502 0.00225 0.00000 -0.00344 -0.00302 1.62200 A6 2.14390 0.00406 0.00000 -0.00331 -0.00376 2.14014 A7 2.04187 -0.00381 0.00000 0.00599 0.00326 2.04513 A8 1.74384 0.00812 0.00000 0.01312 0.01276 1.75660 A9 1.53488 0.00264 0.00000 0.01501 0.01486 1.54974 A10 1.58132 0.00077 0.00000 0.07187 0.07180 1.65312 A11 2.09698 -0.00043 0.00000 -0.00529 -0.00603 2.09095 A12 1.84000 -0.00690 0.00000 -0.00834 -0.00848 1.83152 A13 1.47185 0.00523 0.00000 0.02648 0.02683 1.49868 A14 2.12554 0.00448 0.00000 0.00755 0.00772 2.13326 A15 2.03503 0.00214 0.00000 0.01668 0.01667 2.05170 A16 1.84335 0.00396 0.00000 0.01055 0.01029 1.85364 A17 1.72067 -0.00459 0.00000 -0.01848 -0.01836 1.70232 A18 1.84575 0.00865 0.00000 -0.02439 -0.02541 1.82034 A19 2.06215 -0.00930 0.00000 -0.01649 -0.01698 2.04516 A20 2.00309 0.01206 0.00000 0.01540 0.01513 2.01822 A21 2.24872 -0.01988 0.00000 -0.03163 -0.03147 2.21725 A22 2.02810 0.00759 0.00000 0.01593 0.01602 2.04412 A23 1.90465 -0.00810 0.00000 -0.02463 -0.02536 1.87929 A24 1.78485 0.00521 0.00000 0.02026 0.02010 1.80494 A25 2.22018 -0.01883 0.00000 -0.03520 -0.03576 2.18442 A26 2.01120 0.00753 0.00000 0.01449 0.01418 2.02539 A27 1.64717 -0.00640 0.00000 -0.02047 -0.01918 1.62799 A28 2.04780 0.01052 0.00000 0.01397 0.01215 2.05996 A29 1.66776 0.00651 0.00000 0.06988 0.06888 1.73664 A30 1.95670 0.00070 0.00000 -0.00684 -0.00724 1.94946 A31 1.84841 -0.00333 0.00000 -0.01746 -0.01719 1.83122 A32 1.09043 0.00016 0.00000 -0.01199 -0.01225 1.07818 A33 2.00791 0.00686 0.00000 0.02170 0.02129 2.02920 A34 1.97056 0.00820 0.00000 0.03207 0.03252 2.00308 A35 1.63640 0.00901 0.00000 0.01809 0.01804 1.65445 A36 2.25911 -0.01854 0.00000 -0.04416 -0.04495 2.21416 A37 1.63853 -0.00535 0.00000 -0.03136 -0.03128 1.60725 A38 1.93044 0.00328 0.00000 -0.02397 -0.02358 1.90686 A39 1.71302 0.00900 0.00000 -0.00913 -0.01006 1.70296 A40 1.91983 0.01519 0.00000 0.02778 0.02643 1.94626 A41 0.70179 0.00801 0.00000 0.00132 0.00165 0.70344 A42 1.96000 -0.01095 0.00000 -0.08103 -0.08040 1.87959 D1 -1.07432 0.00531 0.00000 -0.00691 -0.00731 -1.08163 D2 -1.55888 0.00510 0.00000 -0.00213 -0.00165 -1.56053 D3 -3.12190 0.00030 0.00000 -0.01763 -0.01719 -3.13909 D4 0.05140 0.00683 0.00000 0.07738 0.07802 0.12942 D5 2.02997 0.00209 0.00000 -0.02307 -0.02352 2.00645 D6 1.54541 0.00188 0.00000 -0.01829 -0.01786 1.52755 D7 -0.01762 -0.00292 0.00000 -0.03379 -0.03340 -0.05102 D8 -3.12750 0.00361 0.00000 0.06123 0.06181 -3.06569 D9 -0.01733 0.00158 0.00000 0.00296 0.00315 -0.01418 D10 3.03313 -0.00103 0.00000 -0.00009 0.00000 3.03313 D11 -3.12581 0.00507 0.00000 0.01810 0.01868 -3.10714 D12 -0.07535 0.00245 0.00000 0.01505 0.01553 -0.05982 D13 3.07329 -0.00079 0.00000 0.02635 0.02641 3.09970 D14 0.93544 -0.00852 0.00000 0.01017 0.01136 0.94680 D15 -0.92828 0.00362 0.00000 0.02764 0.02691 -0.90137 D16 -3.06614 -0.00412 0.00000 0.01146 0.01186 -3.05427 D17 -1.08068 -0.00144 0.00000 -0.07711 -0.07587 -1.15654 D18 0.55635 0.00131 0.00000 -0.04397 -0.04184 0.51451 D19 2.09173 0.00482 0.00000 0.01517 0.01649 2.10822 D20 1.03143 -0.00307 0.00000 -0.02574 -0.02531 1.00612 D21 -2.03108 0.00076 0.00000 -0.02046 -0.01986 -2.05095 D22 1.43917 0.00162 0.00000 -0.00788 -0.00839 1.43078 D23 -1.62334 0.00545 0.00000 -0.00259 -0.00294 -1.62629 D24 3.12523 -0.00070 0.00000 -0.01362 -0.01354 3.11169 D25 0.06272 0.00313 0.00000 -0.00834 -0.00810 0.05462 D26 -0.38992 -0.01069 0.00000 0.00589 0.00590 -0.38402 D27 2.83076 -0.00686 0.00000 0.01118 0.01134 2.84210 D28 -1.00623 0.01042 0.00000 0.03782 0.03755 -0.96867 D29 3.07399 0.00368 0.00000 0.02736 0.02760 3.10159 D30 -1.37107 0.00898 0.00000 0.00633 0.00707 -1.36400 D31 3.00583 0.00682 0.00000 0.02748 0.02726 3.03309 D32 0.80286 0.00008 0.00000 0.01702 0.01731 0.82017 D33 2.64099 0.00538 0.00000 -0.00401 -0.00322 2.63777 D34 0.05426 -0.00145 0.00000 -0.02391 -0.02441 0.02986 D35 2.16765 -0.00015 0.00000 -0.03627 -0.03720 2.13045 D36 -1.26269 -0.01433 0.00000 -0.01524 -0.01608 -1.27877 D37 0.49109 0.00070 0.00000 -0.01260 -0.01369 0.47740 D38 -2.00940 0.00122 0.00000 -0.01447 -0.01404 -2.02344 D39 0.10398 0.00251 0.00000 -0.02684 -0.02683 0.07716 D40 2.95683 -0.01167 0.00000 -0.00580 -0.00571 2.95112 D41 -1.57258 0.00336 0.00000 -0.00316 -0.00332 -1.57589 D42 1.22115 0.01092 0.00000 0.06227 0.06312 1.28427 D43 -2.94865 0.01222 0.00000 0.04990 0.05033 -2.89832 D44 -0.09581 -0.00196 0.00000 0.07094 0.07145 -0.02436 D45 1.65797 0.01307 0.00000 0.07358 0.07384 1.73182 D46 1.63428 -0.00118 0.00000 0.02809 0.02754 1.66181 D47 -2.94347 -0.00658 0.00000 0.01535 0.01526 -2.92821 D48 0.73554 0.00038 0.00000 0.08589 0.08600 0.82154 D49 2.10817 0.00080 0.00000 0.03594 0.03588 2.14405 Item Value Threshold Converged? Maximum Force 0.030564 0.000450 NO RMS Force 0.010092 0.000300 NO Maximum Displacement 0.133838 0.001800 NO RMS Displacement 0.026425 0.001200 NO Predicted change in Energy=-2.382920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005221 0.259152 0.240683 2 6 0 1.377718 0.070045 0.200354 3 6 0 0.572792 2.578317 0.215585 4 6 0 -0.443747 1.609111 0.239371 5 1 0 -0.758867 -0.513988 0.225744 6 1 0 -1.462513 1.962290 0.173350 7 6 0 2.122121 0.828761 -1.479796 8 1 0 3.194216 0.700005 -1.451025 9 1 0 1.417848 0.055690 -1.667956 10 6 0 1.656175 2.165378 -1.471274 11 1 0 2.411722 2.934706 -1.511504 12 1 0 0.624575 2.276793 -1.681253 13 1 0 0.360875 3.627378 0.185267 14 1 0 1.827091 -0.900683 0.194934 15 1 0 1.532305 2.289013 0.552234 16 1 0 1.983787 0.927383 0.293479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396391 0.000000 3 C 2.390242 2.634306 0.000000 4 C 1.419400 2.384949 1.404734 0.000000 5 H 1.079792 2.215115 3.366863 2.146400 0.000000 6 H 2.242524 3.412951 2.126909 1.080267 2.574842 7 C 2.794653 1.988137 2.887158 3.185618 3.607206 8 H 3.645906 2.534476 3.630084 4.113234 4.462309 9 H 2.389440 1.868796 3.259677 3.084890 2.940871 10 C 3.053642 2.694865 2.046883 2.765034 3.986389 11 H 4.008786 3.493695 2.547845 3.602286 4.996414 12 H 2.856810 2.996233 1.921352 2.296935 3.652261 13 H 3.388516 3.699840 1.070680 2.173418 4.290264 14 H 2.169026 1.069709 3.698260 3.384929 2.614892 15 H 2.565421 2.252007 1.057210 2.113039 3.634952 16 H 2.098922 1.054050 2.173144 2.522024 3.099079 6 7 8 9 10 6 H 0.000000 7 C 4.106991 0.000000 8 H 5.090883 1.080183 0.000000 9 H 3.914334 1.062565 1.902022 0.000000 10 C 3.531607 1.415529 2.124453 2.132197 0.000000 11 H 4.335207 2.126000 2.368511 3.049753 1.079044 12 H 2.809698 2.092851 3.023627 2.358550 1.058632 13 H 2.469292 3.702252 4.390306 4.160358 2.561127 14 H 4.361029 2.425436 2.672156 2.133656 3.493736 15 H 3.036319 2.570868 3.049581 3.151202 2.031062 16 H 3.600340 1.781394 2.135447 2.219766 2.180439 11 12 13 14 15 11 H 0.000000 12 H 1.911951 0.000000 13 H 2.750418 2.318947 0.000000 14 H 4.238388 3.881041 4.759539 0.000000 15 H 2.334375 2.410931 1.816076 3.223154 0.000000 16 H 2.733210 2.750987 3.152066 1.837414 1.457678 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 1.139335 0.961310 -0.220166 2 6 0 0.000531 1.305375 0.511033 3 6 0 0.602744 -1.259028 0.483700 4 6 0 1.462170 -0.420656 -0.245545 5 1 0 1.758662 1.632637 -0.796104 6 1 0 2.239960 -0.896661 -0.824717 7 6 0 -1.605322 0.438195 -0.277590 8 1 0 -2.453355 0.694742 0.340324 9 1 0 -1.127578 1.093908 -0.963772 10 6 0 -1.254210 -0.932636 -0.313121 11 1 0 -1.907349 -1.606786 0.219108 12 1 0 -0.544854 -1.189672 -1.055717 13 1 0 0.732113 -2.321413 0.514642 14 1 0 -0.343855 2.314102 0.601283 15 1 0 0.030187 -0.819571 1.256195 16 1 0 -0.455421 0.543358 1.078889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9261882 3.8279268 2.4988785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9526629995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.503215684 A.U. after 14 cycles Convg = 0.8893D-08 -V/T = 2.0007 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 -0.007523715 0.029909740 0.007836853 2 6 -0.020828315 -0.020638010 0.018016189 3 6 -0.014334372 -0.007857783 0.012232872 4 6 0.030242244 0.004812575 0.009812085 5 1 0.012212968 -0.002878302 -0.001492462 6 1 0.002721272 -0.012710697 -0.000684903 7 6 -0.018283763 0.031750525 -0.019059138 8 1 -0.007798194 -0.012384240 0.001428092 9 1 0.017802396 -0.001183258 -0.044957295 10 6 -0.003051523 -0.024779964 -0.024805955 11 1 -0.013948447 0.004750212 -0.002534544 12 1 0.012276786 0.015513425 -0.044546557 13 1 -0.000596148 0.000406556 -0.001512287 14 1 0.000239691 -0.000489561 0.007004180 15 1 -0.000353146 0.016182624 0.031697460 16 1 0.011222267 -0.020403841 0.051565409 ------------------------------------------------------------------- Cartesian Forces: Max 0.051565409 RMS 0.018594608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028147894 RMS 0.008513155 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 --- -0.11330 -0.00358 -0.00286 0.00945 0.01017 Eigenvalues --- 0.01141 0.01382 0.01452 0.01678 0.02028 Eigenvalues --- 0.02341 0.02616 0.02788 0.03586 0.04263 Eigenvalues --- 0.04548 0.05057 0.05632 0.05950 0.06643 Eigenvalues --- 0.06883 0.07767 0.07812 0.09672 0.10054 Eigenvalues --- 0.10893 0.13146 0.15415 0.17631 0.20018 Eigenvalues --- 0.23335 0.25389 0.26132 0.29687 0.30196 Eigenvalues --- 0.30318 0.30471 0.31169 0.33129 0.38266 Eigenvalues --- 0.40777 0.40970 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R16 R2 1 -0.38583 -0.33657 0.25757 0.25479 -0.25445 R8 A18 A29 D36 A39 1 0.24342 0.23463 0.18950 -0.18432 0.17939 RFO step: Lambda0=3.171700883D-04 Lambda=-6.31624774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03484779 RMS(Int)= 0.00110229 Iteration 2 RMS(Cart)= 0.00094503 RMS(Int)= 0.00066089 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00066089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63880 -0.01678 0.00000 -0.02463 -0.02496 2.61384 R2 2.68228 -0.01687 0.00000 -0.00170 -0.00193 2.68035 R3 2.04051 -0.00644 0.00000 -0.00458 -0.00458 2.03593 R4 3.75703 0.01391 0.00000 0.01303 0.01317 3.77020 R5 3.53151 0.02602 0.00000 0.13398 0.13357 3.66508 R6 2.02146 0.00051 0.00000 0.00093 0.00093 2.02239 R7 1.99187 -0.00085 0.00000 -0.00121 -0.00106 1.99081 R8 2.65456 -0.01692 0.00000 -0.03101 -0.03090 2.62367 R9 3.86805 0.00937 0.00000 0.10158 0.09901 3.96706 R10 3.63083 0.02270 0.00000 0.05491 0.05632 3.68715 R11 2.02329 0.00056 0.00000 0.00130 0.00130 2.02459 R12 1.99784 -0.00338 0.00000 0.00390 0.00487 2.00270 R13 2.04141 -0.00668 0.00000 -0.00423 -0.00423 2.03718 R14 2.04125 -0.00623 0.00000 -0.00423 -0.00423 2.03701 R15 2.00796 -0.00606 0.00000 -0.00548 -0.00494 2.00302 R16 2.67496 -0.01078 0.00000 -0.03240 -0.03247 2.64249 R17 3.36635 0.02164 0.00000 0.12039 0.12068 3.48703 R18 2.03910 -0.00629 0.00000 -0.00401 -0.00401 2.03509 R19 2.00052 -0.00729 0.00000 -0.00047 0.00066 2.00118 R20 3.83815 0.02220 0.00000 0.04519 0.04563 3.88378 R21 4.12043 0.02815 0.00000 0.10015 0.09992 4.22035 A1 2.02056 0.00782 0.00000 0.00689 0.00648 2.02704 A2 2.20665 -0.01482 0.00000 -0.01921 -0.01913 2.18752 A3 2.05481 0.00686 0.00000 0.01118 0.01119 2.06599 A4 1.92148 -0.00811 0.00000 -0.01394 -0.01415 1.90733 A5 1.62200 0.00191 0.00000 -0.01838 -0.01788 1.60411 A6 2.14014 0.00360 0.00000 0.00085 0.00062 2.14077 A7 2.04513 -0.00378 0.00000 -0.00023 -0.00106 2.04407 A8 1.75660 0.00628 0.00000 0.00610 0.00624 1.76285 A9 1.54974 0.00170 0.00000 0.02035 0.02021 1.56995 A10 1.65312 0.00150 0.00000 0.04495 0.04453 1.69764 A11 2.09095 -0.00044 0.00000 -0.00647 -0.00661 2.08434 A12 1.83152 -0.00575 0.00000 -0.00418 -0.00481 1.82671 A13 1.49868 0.00499 0.00000 0.04720 0.04720 1.54587 A14 2.13326 0.00380 0.00000 0.00503 0.00502 2.13828 A15 2.05170 0.00250 0.00000 0.01641 0.01680 2.06850 A16 1.85364 0.00296 0.00000 0.00295 0.00275 1.85639 A17 1.70232 -0.00415 0.00000 -0.04256 -0.04171 1.66061 A18 1.82034 0.00624 0.00000 -0.02285 -0.02489 1.79546 A19 2.04516 -0.00826 0.00000 -0.01403 -0.01473 2.03043 A20 2.01822 0.01027 0.00000 0.01915 0.01934 2.03756 A21 2.21725 -0.01651 0.00000 -0.03313 -0.03327 2.18398 A22 2.04412 0.00603 0.00000 0.01419 0.01411 2.05823 A23 1.87929 -0.00727 0.00000 -0.02774 -0.02799 1.85130 A24 1.80494 0.00403 0.00000 0.02261 0.02195 1.82689 A25 2.18442 -0.01585 0.00000 -0.03839 -0.03890 2.14552 A26 2.02539 0.00663 0.00000 0.01098 0.01077 2.03616 A27 1.62799 -0.00543 0.00000 -0.00493 -0.00427 1.62372 A28 2.05996 0.00810 0.00000 0.01662 0.01540 2.07536 A29 1.73664 0.00603 0.00000 0.05644 0.05580 1.79243 A30 1.94946 0.00031 0.00000 -0.01336 -0.01425 1.93520 A31 1.83122 -0.00312 0.00000 -0.01344 -0.01334 1.81788 A32 1.07818 0.00040 0.00000 -0.01079 -0.01049 1.06769 A33 2.02920 0.00618 0.00000 0.01958 0.01949 2.04869 A34 2.00308 0.00719 0.00000 0.03421 0.03442 2.03750 A35 1.65445 0.00782 0.00000 0.02757 0.02717 1.68162 A36 2.21416 -0.01599 0.00000 -0.04386 -0.04484 2.16932 A37 1.60725 -0.00517 0.00000 -0.04251 -0.04203 1.56523 A38 1.90686 0.00254 0.00000 -0.04373 -0.04372 1.86314 A39 1.70296 0.00721 0.00000 -0.01407 -0.01562 1.68734 A40 1.94626 0.01341 0.00000 0.03965 0.03858 1.98484 A41 0.70344 0.00742 0.00000 0.00935 0.00971 0.71315 A42 1.87959 -0.00872 0.00000 -0.03916 -0.03956 1.84003 D1 -1.08163 0.00468 0.00000 0.00025 0.00068 -1.08094 D2 -1.56053 0.00403 0.00000 0.01629 0.01698 -1.54355 D3 -3.13909 0.00059 0.00000 0.00383 0.00439 -3.13471 D4 0.12942 0.00630 0.00000 0.05743 0.05779 0.18720 D5 2.00645 0.00172 0.00000 -0.02540 -0.02529 1.98116 D6 1.52755 0.00107 0.00000 -0.00936 -0.00900 1.51855 D7 -0.05102 -0.00238 0.00000 -0.02182 -0.02159 -0.07260 D8 -3.06569 0.00334 0.00000 0.03178 0.03181 -3.03388 D9 -0.01418 0.00091 0.00000 -0.01300 -0.01311 -0.02730 D10 3.03313 -0.00131 0.00000 -0.00907 -0.00971 3.02342 D11 -3.10714 0.00432 0.00000 0.01128 0.01194 -3.09520 D12 -0.05982 0.00210 0.00000 0.01521 0.01533 -0.04449 D13 3.09970 -0.00088 0.00000 0.05248 0.05240 -3.13108 D14 0.94680 -0.00714 0.00000 0.04130 0.04232 0.98912 D15 -0.90137 0.00294 0.00000 0.04958 0.04920 -0.85217 D16 -3.05427 -0.00333 0.00000 0.03840 0.03912 -3.01515 D17 -1.15654 -0.00068 0.00000 -0.05438 -0.05331 -1.20986 D18 0.51451 0.00176 0.00000 -0.05165 -0.05035 0.46416 D19 2.10822 0.00454 0.00000 -0.00290 -0.00225 2.10597 D20 1.00612 -0.00227 0.00000 -0.01239 -0.01193 0.99420 D21 -2.05095 0.00103 0.00000 -0.01318 -0.01235 -2.06329 D22 1.43078 0.00103 0.00000 0.01212 0.01045 1.44123 D23 -1.62629 0.00434 0.00000 0.01133 0.01003 -1.61626 D24 3.11169 -0.00076 0.00000 -0.00865 -0.00903 3.10266 D25 0.05462 0.00255 0.00000 -0.00944 -0.00945 0.04517 D26 -0.38402 -0.00874 0.00000 0.01249 0.01202 -0.37200 D27 2.84210 -0.00544 0.00000 0.01170 0.01160 2.85370 D28 -0.96867 0.00925 0.00000 0.07022 0.06969 -0.89898 D29 3.10159 0.00351 0.00000 0.06357 0.06348 -3.11812 D30 -1.36400 0.00799 0.00000 0.01860 0.01849 -1.34551 D31 3.03309 0.00642 0.00000 0.06496 0.06495 3.09804 D32 0.82017 0.00069 0.00000 0.05831 0.05873 0.87890 D33 2.63777 0.00517 0.00000 0.01334 0.01375 2.65152 D34 0.02986 -0.00155 0.00000 -0.06118 -0.06113 -0.03128 D35 2.13045 -0.00085 0.00000 -0.07531 -0.07613 2.05432 D36 -1.27877 -0.01281 0.00000 -0.04746 -0.04803 -1.32680 D37 0.47740 0.00026 0.00000 -0.04389 -0.04523 0.43218 D38 -2.02344 0.00119 0.00000 -0.04811 -0.04731 -2.07075 D39 0.07716 0.00189 0.00000 -0.06224 -0.06231 0.01484 D40 2.95112 -0.01007 0.00000 -0.03439 -0.03421 2.91691 D41 -1.57589 0.00299 0.00000 -0.03082 -0.03141 -1.60730 D42 1.28427 0.00974 0.00000 0.02203 0.02297 1.30724 D43 -2.89832 0.01044 0.00000 0.00790 0.00797 -2.89035 D44 -0.02436 -0.00152 0.00000 0.03574 0.03608 0.01172 D45 1.73182 0.01155 0.00000 0.03932 0.03888 1.77069 D46 1.66181 -0.00124 0.00000 0.00839 0.00799 1.66981 D47 -2.92821 -0.00604 0.00000 0.01135 0.01187 -2.91634 D48 0.82154 0.00063 0.00000 0.08671 0.08786 0.90940 D49 2.14405 0.00048 0.00000 0.01721 0.01687 2.16092 Item Value Threshold Converged? Maximum Force 0.028148 0.000450 NO RMS Force 0.008513 0.000300 NO Maximum Displacement 0.140333 0.001800 NO RMS Displacement 0.034958 0.001200 NO Predicted change in Energy=-2.119325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012554 0.258718 0.258987 2 6 0 1.382153 0.070971 0.212635 3 6 0 0.545252 2.588243 0.223219 4 6 0 -0.434456 1.604759 0.246517 5 1 0 -0.725189 -0.526003 0.233131 6 1 0 -1.464038 1.915887 0.173671 7 6 0 2.092940 0.823511 -1.492919 8 1 0 3.155210 0.640831 -1.479904 9 1 0 1.382032 0.072920 -1.726840 10 6 0 1.686175 2.161371 -1.486470 11 1 0 2.457019 2.913404 -1.483245 12 1 0 0.668482 2.351055 -1.709542 13 1 0 0.311652 3.632818 0.177139 14 1 0 1.832206 -0.899999 0.210725 15 1 0 1.520572 2.338760 0.554360 16 1 0 1.988313 0.922105 0.346727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383184 0.000000 3 C 2.389923 2.652766 0.000000 4 C 1.418379 2.377755 1.388384 0.000000 5 H 1.077367 2.190362 3.363428 2.150547 0.000000 6 H 2.221219 3.392054 2.119378 1.078029 2.551913 7 C 2.777800 1.995106 2.907705 3.166025 3.569634 8 H 3.611930 2.516578 3.674904 4.098218 4.399260 9 H 2.419400 1.939476 3.290862 3.088736 2.939485 10 C 3.076965 2.710933 2.099276 2.794662 3.999211 11 H 4.007261 3.480054 2.583138 3.614589 4.990182 12 H 2.946730 3.066410 1.951156 2.366346 3.740823 13 H 3.388320 3.719407 1.071369 2.162063 4.286487 14 H 2.157797 1.070203 3.718095 3.378290 2.584694 15 H 2.586105 2.297564 1.059785 2.110843 3.654244 16 H 2.086002 1.053489 2.207644 2.519100 3.077826 6 7 8 9 10 6 H 0.000000 7 C 4.077119 0.000000 8 H 5.069273 1.077942 0.000000 9 H 3.886976 1.059951 1.878208 0.000000 10 C 3.569338 1.398345 2.114273 2.124125 0.000000 11 H 4.372082 2.121392 2.377409 3.046849 1.076924 12 H 2.878107 2.099857 3.026783 2.387331 1.058981 13 H 2.470008 3.722136 4.447876 4.176569 2.611909 14 H 4.335413 2.437390 2.642485 2.214359 3.503396 15 H 3.038362 2.610544 3.113396 3.218244 2.055208 16 H 3.596704 1.845255 2.185714 2.321287 2.233311 11 12 13 14 15 11 H 0.000000 12 H 1.888469 0.000000 13 H 2.806605 2.308639 0.000000 14 H 4.219238 3.951079 4.781176 0.000000 15 H 2.314948 2.418980 1.810627 3.271813 0.000000 16 H 2.744769 2.830565 3.191852 1.833829 1.506255 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 1.135370 0.960886 -0.216435 2 6 0 0.015601 1.307338 0.517926 3 6 0 0.631036 -1.272576 0.468419 4 6 0 1.453204 -0.420830 -0.256963 5 1 0 1.729570 1.640374 -0.804604 6 1 0 2.226394 -0.861981 -0.865001 7 6 0 -1.592735 0.442393 -0.285550 8 1 0 -2.431025 0.753650 0.316404 9 1 0 -1.145404 1.065848 -1.016778 10 6 0 -1.295600 -0.924014 -0.288906 11 1 0 -1.929058 -1.570064 0.295145 12 1 0 -0.618919 -1.262670 -1.029755 13 1 0 0.765184 -2.335496 0.474611 14 1 0 -0.322361 2.318281 0.613375 15 1 0 0.054425 -0.866859 1.259656 16 1 0 -0.410060 0.559743 1.126001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8956303 3.8047744 2.4832892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5864710851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.524250511 A.U. after 13 cycles Convg = 0.7636D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007950244 0.023618000 0.007053265 2 6 -0.013809058 -0.018226778 0.018362748 3 6 -0.011402788 -0.004295273 0.014985095 4 6 0.021394434 0.003116064 0.009471700 5 1 0.009019668 -0.002297424 -0.001472210 6 1 0.002079553 -0.009452056 -0.001142429 7 6 -0.013422332 0.025559150 -0.021456476 8 1 -0.005973953 -0.009859401 0.002010437 9 1 0.013587416 -0.001267498 -0.038450602 10 6 -0.003551791 -0.018964832 -0.025112289 11 1 -0.010457875 0.004656707 -0.000956812 12 1 0.011555857 0.012302917 -0.038054716 13 1 -0.001121819 0.000005037 -0.002096666 14 1 0.000270492 -0.000389698 0.005441874 15 1 -0.001172807 0.013616548 0.025843197 16 1 0.010955246 -0.018121462 0.045573883 ------------------------------------------------------------------- Cartesian Forces: Max 0.045573883 RMS 0.015826990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025203056 RMS 0.007045245 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 --- -0.11312 -0.00312 -0.00130 0.00944 0.01010 Eigenvalues --- 0.01143 0.01375 0.01456 0.01646 0.02049 Eigenvalues --- 0.02334 0.02663 0.02766 0.03437 0.04222 Eigenvalues --- 0.04554 0.05035 0.05613 0.05983 0.06693 Eigenvalues --- 0.06842 0.07704 0.07749 0.09577 0.10019 Eigenvalues --- 0.10850 0.13108 0.15395 0.17711 0.20015 Eigenvalues --- 0.23294 0.25259 0.26125 0.29684 0.30193 Eigenvalues --- 0.30314 0.30469 0.31143 0.33146 0.38372 Eigenvalues --- 0.40780 0.40969 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 -0.37815 -0.33977 0.25539 -0.25414 0.25291 R8 A18 A29 D36 A39 1 0.24294 0.23676 0.18973 -0.18934 0.18174 RFO step: Lambda0=2.209442684D-04 Lambda=-5.23936750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02546416 RMS(Int)= 0.00080111 Iteration 2 RMS(Cart)= 0.00056920 RMS(Int)= 0.00042868 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00042868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61384 -0.00972 0.00000 0.01024 0.01039 2.62422 R2 2.68035 -0.01217 0.00000 -0.02337 -0.02321 2.65714 R3 2.03593 -0.00447 0.00000 -0.00152 -0.00152 2.03441 R4 3.77020 0.01350 0.00000 0.00594 0.00495 3.77515 R5 3.66508 0.02303 0.00000 0.08737 0.08746 3.75254 R6 2.02239 0.00046 0.00000 0.00071 0.00071 2.02310 R7 1.99081 0.00009 0.00000 0.00223 0.00320 1.99400 R8 2.62367 -0.01110 0.00000 -0.01034 -0.01035 2.61332 R9 3.96706 0.00945 0.00000 0.11776 0.11745 4.08451 R10 3.68715 0.02076 0.00000 0.08583 0.08617 3.77332 R11 2.02459 0.00034 0.00000 0.00048 0.00048 2.02507 R12 2.00270 -0.00264 0.00000 0.00277 0.00301 2.00572 R13 2.03718 -0.00464 0.00000 -0.00266 -0.00266 2.03452 R14 2.03701 -0.00419 0.00000 -0.00116 -0.00116 2.03586 R15 2.00302 -0.00376 0.00000 0.00499 0.00516 2.00818 R16 2.64249 -0.00701 0.00000 -0.01798 -0.01877 2.62372 R17 3.48703 0.01956 0.00000 0.12714 0.12750 3.61453 R18 2.03509 -0.00424 0.00000 -0.00246 -0.00246 2.03263 R19 2.00118 -0.00490 0.00000 -0.00394 -0.00417 1.99701 R20 3.88378 0.01934 0.00000 0.02874 0.02916 3.91294 R21 4.22035 0.02520 0.00000 0.13525 0.13512 4.35547 A1 2.02704 0.00644 0.00000 0.01440 0.01417 2.04121 A2 2.18752 -0.01145 0.00000 -0.02473 -0.02456 2.16296 A3 2.06599 0.00481 0.00000 0.00997 0.01003 2.07603 A4 1.90733 -0.00636 0.00000 0.00008 0.00036 1.90769 A5 1.60411 0.00153 0.00000 0.01738 0.01774 1.62186 A6 2.14077 0.00310 0.00000 -0.00364 -0.00409 2.13668 A7 2.04407 -0.00322 0.00000 -0.00174 -0.00351 2.04057 A8 1.76285 0.00486 0.00000 0.01186 0.01161 1.77446 A9 1.56995 0.00132 0.00000 -0.00327 -0.00328 1.56667 A10 1.69764 0.00125 0.00000 0.06036 0.06036 1.75801 A11 2.08434 -0.00057 0.00000 -0.00769 -0.00862 2.07572 A12 1.82671 -0.00447 0.00000 -0.02540 -0.02502 1.80170 A13 1.54587 0.00428 0.00000 -0.00620 -0.00621 1.53966 A14 2.13828 0.00271 0.00000 0.00595 0.00577 2.14405 A15 2.06850 0.00279 0.00000 0.02072 0.01990 2.08840 A16 1.85639 0.00216 0.00000 0.00721 0.00704 1.86343 A17 1.66061 -0.00327 0.00000 0.00287 0.00283 1.66344 A18 1.79546 0.00371 0.00000 -0.05290 -0.05258 1.74287 A19 2.03043 -0.00681 0.00000 -0.00859 -0.00941 2.02102 A20 2.03756 0.00820 0.00000 0.01708 0.01666 2.05422 A21 2.18398 -0.01274 0.00000 -0.02411 -0.02385 2.16013 A22 2.05823 0.00435 0.00000 0.00605 0.00615 2.06438 A23 1.85130 -0.00659 0.00000 -0.02208 -0.02228 1.82902 A24 1.82689 0.00305 0.00000 0.00219 0.00181 1.82870 A25 2.14552 -0.01260 0.00000 -0.02309 -0.02299 2.12253 A26 2.03616 0.00583 0.00000 0.01501 0.01512 2.05128 A27 1.62372 -0.00489 0.00000 -0.03171 -0.03102 1.59269 A28 2.07536 0.00567 0.00000 0.00173 0.00122 2.07658 A29 1.79243 0.00486 0.00000 0.03983 0.03931 1.83174 A30 1.93520 0.00050 0.00000 0.00459 0.00432 1.93953 A31 1.81788 -0.00290 0.00000 -0.02198 -0.02168 1.79620 A32 1.06769 0.00081 0.00000 -0.00920 -0.00944 1.05825 A33 2.04869 0.00493 0.00000 0.01440 0.01414 2.06283 A34 2.03750 0.00622 0.00000 0.02346 0.02373 2.06123 A35 1.68162 0.00689 0.00000 0.01670 0.01679 1.69841 A36 2.16932 -0.01296 0.00000 -0.03286 -0.03317 2.13615 A37 1.56523 -0.00463 0.00000 -0.01964 -0.01969 1.54553 A38 1.86314 0.00164 0.00000 0.00342 0.00383 1.86697 A39 1.68734 0.00485 0.00000 -0.01644 -0.01697 1.67036 A40 1.98484 0.01125 0.00000 -0.00373 -0.00437 1.98047 A41 0.71315 0.00675 0.00000 0.00787 0.00834 0.72149 A42 1.84003 -0.00690 0.00000 -0.08229 -0.08148 1.75855 D1 -1.08094 0.00408 0.00000 -0.01969 -0.02005 -1.10100 D2 -1.54355 0.00351 0.00000 -0.02655 -0.02637 -1.56992 D3 -3.13471 0.00081 0.00000 -0.03365 -0.03358 3.11490 D4 0.18720 0.00535 0.00000 0.05053 0.05083 0.23804 D5 1.98116 0.00136 0.00000 -0.02446 -0.02463 1.95653 D6 1.51855 0.00079 0.00000 -0.03132 -0.03095 1.48760 D7 -0.07260 -0.00191 0.00000 -0.03842 -0.03816 -0.11077 D8 -3.03388 0.00263 0.00000 0.04576 0.04625 -2.98763 D9 -0.02730 0.00053 0.00000 0.01607 0.01660 -0.01069 D10 3.02342 -0.00174 0.00000 0.00360 0.00427 3.02769 D11 -3.09520 0.00385 0.00000 0.02219 0.02262 -3.07258 D12 -0.04449 0.00158 0.00000 0.00972 0.01029 -0.03420 D13 -3.13108 -0.00100 0.00000 -0.02095 -0.02079 3.13131 D14 0.98912 -0.00600 0.00000 -0.02824 -0.02792 0.96120 D15 -0.85217 0.00221 0.00000 -0.01782 -0.01813 -0.87030 D16 -3.01515 -0.00278 0.00000 -0.02511 -0.02527 -3.04042 D17 -1.20986 -0.00003 0.00000 -0.04922 -0.04860 -1.25846 D18 0.46416 0.00179 0.00000 0.00212 0.00322 0.46738 D19 2.10597 0.00394 0.00000 0.03171 0.03228 2.13825 D20 0.99420 -0.00189 0.00000 -0.02798 -0.02786 0.96634 D21 -2.06329 0.00117 0.00000 -0.01475 -0.01455 -2.07785 D22 1.44123 -0.00003 0.00000 -0.03649 -0.03628 1.40495 D23 -1.61626 0.00302 0.00000 -0.02325 -0.02298 -1.63923 D24 3.10266 -0.00109 0.00000 -0.03684 -0.03673 3.06593 D25 0.04517 0.00196 0.00000 -0.02361 -0.02342 0.02175 D26 -0.37200 -0.00694 0.00000 0.02518 0.02577 -0.34622 D27 2.85370 -0.00389 0.00000 0.03841 0.03908 2.89278 D28 -0.89898 0.00745 0.00000 -0.00450 -0.00471 -0.90369 D29 -3.11812 0.00302 0.00000 -0.01027 -0.01017 -3.12829 D30 -1.34551 0.00650 0.00000 0.00354 0.00426 -1.34125 D31 3.09804 0.00564 0.00000 -0.00035 -0.00052 3.09753 D32 0.87890 0.00121 0.00000 -0.00612 -0.00597 0.87293 D33 2.65152 0.00470 0.00000 0.00769 0.00845 2.65997 D34 -0.03128 -0.00145 0.00000 0.02246 0.02206 -0.00921 D35 2.05432 -0.00133 0.00000 0.00720 0.00674 2.06106 D36 -1.32680 -0.01087 0.00000 0.02363 0.02324 -1.30356 D37 0.43218 -0.00037 0.00000 0.01873 0.01820 0.45038 D38 -2.07075 0.00144 0.00000 0.04022 0.04036 -2.03040 D39 0.01484 0.00156 0.00000 0.02496 0.02504 0.03988 D40 2.91691 -0.00798 0.00000 0.04139 0.04153 2.95844 D41 -1.60730 0.00253 0.00000 0.03649 0.03649 -1.57081 D42 1.30724 0.00813 0.00000 0.07162 0.07171 1.37895 D43 -2.89035 0.00825 0.00000 0.05636 0.05639 -2.83396 D44 0.01172 -0.00129 0.00000 0.07279 0.07289 0.08460 D45 1.77069 0.00921 0.00000 0.06790 0.06785 1.83854 D46 1.66981 -0.00136 0.00000 0.02217 0.02217 1.69198 D47 -2.91634 -0.00540 0.00000 -0.00735 -0.00750 -2.92384 D48 0.90940 0.00075 0.00000 0.04180 0.04140 0.95080 D49 2.16092 -0.00042 0.00000 0.02481 0.02485 2.18577 Item Value Threshold Converged? Maximum Force 0.025203 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.112580 0.001800 NO RMS Displacement 0.025447 0.001200 NO Predicted change in Energy=-1.597677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009743 0.277189 0.252863 2 6 0 1.381749 0.068251 0.204103 3 6 0 0.529210 2.606860 0.253086 4 6 0 -0.431362 1.612174 0.271477 5 1 0 -0.720486 -0.512201 0.201673 6 1 0 -1.466404 1.901346 0.206778 7 6 0 2.103474 0.816617 -1.501758 8 1 0 3.163021 0.626404 -1.459112 9 1 0 1.412405 0.059306 -1.781400 10 6 0 1.689207 2.141758 -1.510394 11 1 0 2.442427 2.909625 -1.512103 12 1 0 0.673671 2.344424 -1.721069 13 1 0 0.285783 3.648961 0.197012 14 1 0 1.813804 -0.911248 0.210767 15 1 0 1.525603 2.380081 0.539966 16 1 0 1.999033 0.899805 0.406302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388680 0.000000 3 C 2.386884 2.678387 0.000000 4 C 1.406096 2.382353 1.382910 0.000000 5 H 1.076565 2.180900 3.360495 2.145095 0.000000 6 H 2.195227 3.387067 2.117162 1.076624 2.526188 7 C 2.784490 1.997724 2.960195 3.194161 3.555585 8 H 3.604993 2.500150 3.713595 4.109291 4.374501 9 H 2.480557 1.985760 3.377750 3.166256 2.967899 10 C 3.066968 2.708036 2.161429 2.819989 3.972568 11 H 3.995345 3.484797 2.620679 3.622597 4.964871 12 H 2.934394 3.064086 1.996754 2.393225 3.714958 13 H 3.383514 3.744686 1.071623 2.160635 4.281106 14 H 2.160738 1.070577 3.745538 3.378182 2.565531 15 H 2.608144 2.340524 1.061380 2.119311 3.677588 16 H 2.090088 1.055180 2.257851 2.536231 3.071062 6 7 8 9 10 6 H 0.000000 7 C 4.103628 0.000000 8 H 5.082544 1.077330 0.000000 9 H 3.953923 1.062683 1.868188 0.000000 10 C 3.600606 1.388413 2.114487 2.118176 0.000000 11 H 4.387499 2.120302 2.394820 3.042661 1.075622 12 H 2.914247 2.103956 3.035965 2.402318 1.056775 13 H 2.474755 3.769880 4.489666 4.250766 2.675163 14 H 4.320934 2.449932 2.640693 2.252072 3.506960 15 H 3.048329 2.635714 3.122953 3.284440 2.070637 16 H 3.612776 1.912726 2.215714 2.415908 2.304813 11 12 13 14 15 11 H 0.000000 12 H 1.868587 0.000000 13 H 2.849353 2.351873 0.000000 14 H 4.238222 3.953644 4.809423 0.000000 15 H 2.309106 2.416472 1.806884 3.320283 0.000000 16 H 2.813584 2.892960 3.246057 1.830972 1.559878 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 1.075043 1.006764 -0.228518 2 6 0 -0.057354 1.306241 0.517419 3 6 0 0.738148 -1.250831 0.469320 4 6 0 1.483316 -0.338491 -0.255109 5 1 0 1.601274 1.723108 -0.835909 6 1 0 2.281060 -0.709574 -0.875609 7 6 0 -1.633282 0.361052 -0.266143 8 1 0 -2.460534 0.633045 0.368140 9 1 0 -1.274450 1.013736 -1.024127 10 6 0 -1.263144 -0.976692 -0.299739 11 1 0 -1.840230 -1.678221 0.276275 12 1 0 -0.571539 -1.283407 -1.037560 13 1 0 0.933838 -2.304315 0.453378 14 1 0 -0.431318 2.304365 0.617590 15 1 0 0.106791 -0.910111 1.251513 16 1 0 -0.401258 0.563117 1.182928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8807849 3.7392123 2.4569526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7457383457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.539493953 A.U. after 14 cycles Convg = 0.7233D-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 0.003779528 0.008617560 0.007317138 2 6 -0.018792499 -0.011481739 0.019387752 3 6 -0.010107525 -0.003917929 0.012733018 4 6 0.017649886 0.011325185 0.007355414 5 1 0.007021211 -0.001511886 -0.001358538 6 1 0.001468519 -0.006985501 -0.001297957 7 6 -0.014386582 0.019130559 -0.019480948 8 1 -0.004977618 -0.007772517 0.000860986 9 1 0.013569297 -0.000193914 -0.032079496 10 6 0.000303066 -0.014041594 -0.023677466 11 1 -0.008181406 0.003965374 0.000749794 12 1 0.007406064 0.009261076 -0.034169088 13 1 -0.001902152 -0.000190308 -0.001617768 14 1 -0.000061716 -0.000393174 0.003154093 15 1 -0.001509103 0.011010803 0.022661923 16 1 0.008721029 -0.016821996 0.039461142 ------------------------------------------------------------------- Cartesian Forces: Max 0.039461142 RMS 0.013580867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022529428 RMS 0.006069329 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 --- -0.11349 -0.00176 0.00341 0.00939 0.01000 Eigenvalues --- 0.01184 0.01379 0.01469 0.01694 0.02032 Eigenvalues --- 0.02332 0.02630 0.02784 0.03374 0.04075 Eigenvalues --- 0.04652 0.05008 0.05614 0.05972 0.06643 Eigenvalues --- 0.06819 0.07666 0.07801 0.09493 0.10155 Eigenvalues --- 0.11132 0.13222 0.15548 0.17958 0.20054 Eigenvalues --- 0.23308 0.25135 0.26172 0.29673 0.30188 Eigenvalues --- 0.30308 0.30467 0.31053 0.33140 0.38535 Eigenvalues --- 0.40781 0.40970 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R1 R2 1 -0.39700 -0.33626 0.25207 0.25172 -0.25101 A18 R8 D36 A39 A29 1 0.24664 0.24059 -0.19785 0.18791 0.17867 RFO step: Lambda0=6.505531230D-05 Lambda=-4.43601243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.03805214 RMS(Int)= 0.00112888 Iteration 2 RMS(Cart)= 0.00110789 RMS(Int)= 0.00063283 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00063283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62422 -0.01514 0.00000 -0.02121 -0.02149 2.60273 R2 2.65714 -0.00184 0.00000 0.01676 0.01654 2.67368 R3 2.03441 -0.00359 0.00000 -0.00268 -0.00268 2.03173 R4 3.77515 0.01211 0.00000 0.00664 0.00693 3.78208 R5 3.75254 0.01982 0.00000 0.14620 0.14597 3.89851 R6 2.02310 0.00035 0.00000 0.00095 0.00095 2.02405 R7 1.99400 -0.00012 0.00000 0.00077 0.00089 1.99489 R8 2.61332 -0.01232 0.00000 -0.01899 -0.01891 2.59441 R9 4.08451 0.00790 0.00000 0.08240 0.08029 4.16480 R10 3.77332 0.01853 0.00000 0.05903 0.06013 3.83345 R11 2.02507 0.00033 0.00000 0.00054 0.00054 2.02561 R12 2.00572 -0.00252 0.00000 0.00249 0.00331 2.00903 R13 2.03452 -0.00321 0.00000 -0.00069 -0.00069 2.03384 R14 2.03586 -0.00349 0.00000 -0.00304 -0.00304 2.03282 R15 2.00818 -0.00409 0.00000 -0.00771 -0.00712 2.00106 R16 2.62372 -0.00533 0.00000 -0.00750 -0.00748 2.61624 R17 3.61453 0.01698 0.00000 0.11867 0.11889 3.73342 R18 2.03263 -0.00290 0.00000 -0.00111 -0.00111 2.03152 R19 1.99701 -0.00204 0.00000 0.00722 0.00827 2.00529 R20 3.91294 0.01705 0.00000 0.06223 0.06246 3.97539 R21 4.35547 0.02253 0.00000 0.10628 0.10595 4.46142 A1 2.04121 0.00498 0.00000 0.00670 0.00641 2.04762 A2 2.16296 -0.00872 0.00000 -0.00957 -0.00960 2.15336 A3 2.07603 0.00355 0.00000 0.00079 0.00069 2.07672 A4 1.90769 -0.00498 0.00000 -0.02090 -0.02165 1.88604 A5 1.62186 0.00169 0.00000 -0.03233 -0.03147 1.59039 A6 2.13668 0.00197 0.00000 -0.00425 -0.00448 2.13221 A7 2.04057 -0.00190 0.00000 0.00152 0.00128 2.04185 A8 1.77446 0.00364 0.00000 0.00597 0.00637 1.78083 A9 1.56667 0.00080 0.00000 0.02726 0.02690 1.59356 A10 1.75801 0.00047 0.00000 0.04317 0.04247 1.80048 A11 2.07572 -0.00080 0.00000 -0.00715 -0.00745 2.06827 A12 1.80170 -0.00369 0.00000 -0.00259 -0.00337 1.79833 A13 1.53966 0.00305 0.00000 0.04545 0.04510 1.58476 A14 2.14405 0.00221 0.00000 0.00080 0.00078 2.14483 A15 2.08840 0.00171 0.00000 0.00505 0.00560 2.09400 A16 1.86343 0.00196 0.00000 0.00455 0.00450 1.86793 A17 1.66344 -0.00252 0.00000 -0.03762 -0.03656 1.62688 A18 1.74287 0.00373 0.00000 -0.01169 -0.01305 1.72982 A19 2.02102 -0.00492 0.00000 -0.00512 -0.00561 2.01541 A20 2.05422 0.00636 0.00000 0.01348 0.01375 2.06797 A21 2.16013 -0.00962 0.00000 -0.01897 -0.01917 2.14096 A22 2.06438 0.00309 0.00000 0.00576 0.00564 2.07002 A23 1.82902 -0.00552 0.00000 -0.03631 -0.03634 1.79269 A24 1.82870 0.00290 0.00000 0.02308 0.02206 1.85076 A25 2.12253 -0.01059 0.00000 -0.02631 -0.02679 2.09574 A26 2.05128 0.00415 0.00000 0.00417 0.00407 2.05535 A27 1.59269 -0.00410 0.00000 -0.01049 -0.00989 1.58280 A28 2.07658 0.00536 0.00000 0.00547 0.00413 2.08071 A29 1.83174 0.00381 0.00000 0.06483 0.06445 1.89619 A30 1.93953 0.00020 0.00000 -0.01797 -0.01910 1.92043 A31 1.79620 -0.00283 0.00000 -0.01447 -0.01428 1.78192 A32 1.05825 0.00073 0.00000 -0.00447 -0.00392 1.05433 A33 2.06283 0.00430 0.00000 0.01513 0.01486 2.07769 A34 2.06123 0.00468 0.00000 0.02103 0.02116 2.08239 A35 1.69841 0.00529 0.00000 0.02311 0.02217 1.72058 A36 2.13615 -0.01030 0.00000 -0.02827 -0.02883 2.10732 A37 1.54553 -0.00411 0.00000 -0.04387 -0.04301 1.50252 A38 1.86697 0.00129 0.00000 -0.06015 -0.05985 1.80712 A39 1.67036 0.00415 0.00000 -0.01423 -0.01506 1.65530 A40 1.98047 0.00925 0.00000 0.04310 0.04233 2.02280 A41 0.72149 0.00557 0.00000 0.01020 0.01067 0.73216 A42 1.75855 -0.00512 0.00000 -0.03293 -0.03359 1.72496 D1 -1.10100 0.00342 0.00000 -0.00271 -0.00207 -1.10306 D2 -1.56992 0.00356 0.00000 0.02264 0.02340 -1.54652 D3 3.11490 0.00140 0.00000 0.01117 0.01174 3.12663 D4 0.23804 0.00467 0.00000 0.05463 0.05499 0.29303 D5 1.95653 0.00089 0.00000 -0.03189 -0.03171 1.92482 D6 1.48760 0.00104 0.00000 -0.00654 -0.00624 1.48136 D7 -0.11077 -0.00112 0.00000 -0.01801 -0.01790 -0.12867 D8 -2.98763 0.00215 0.00000 0.02545 0.02535 -2.96228 D9 -0.01069 0.00052 0.00000 -0.01480 -0.01487 -0.02556 D10 3.02769 -0.00125 0.00000 -0.01117 -0.01183 3.01586 D11 -3.07258 0.00354 0.00000 0.01341 0.01396 -3.05862 D12 -0.03420 0.00177 0.00000 0.01704 0.01700 -0.01720 D13 3.13131 -0.00051 0.00000 0.05967 0.05959 -3.09228 D14 0.96120 -0.00396 0.00000 0.06148 0.06243 1.02363 D15 -0.87030 0.00134 0.00000 0.04636 0.04602 -0.82428 D16 -3.04042 -0.00211 0.00000 0.04817 0.04886 -2.99155 D17 -1.25846 0.00003 0.00000 -0.03907 -0.03828 -1.29674 D18 0.46738 0.00172 0.00000 -0.05249 -0.05119 0.41619 D19 2.13825 0.00273 0.00000 0.00242 0.00292 2.14117 D20 0.96634 -0.00131 0.00000 -0.00568 -0.00554 0.96080 D21 -2.07785 0.00116 0.00000 -0.00756 -0.00691 -2.08476 D22 1.40495 0.00049 0.00000 0.01416 0.01241 1.41736 D23 -1.63923 0.00295 0.00000 0.01228 0.01103 -1.62820 D24 3.06593 -0.00048 0.00000 -0.00128 -0.00191 3.06402 D25 0.02175 0.00199 0.00000 -0.00316 -0.00329 0.01846 D26 -0.34622 -0.00569 0.00000 0.00122 0.00072 -0.34550 D27 2.89278 -0.00322 0.00000 -0.00065 -0.00066 2.89212 D28 -0.90369 0.00648 0.00000 0.07772 0.07698 -0.82671 D29 -3.12829 0.00298 0.00000 0.07933 0.07900 -3.04929 D30 -1.34125 0.00604 0.00000 0.01710 0.01702 -1.32422 D31 3.09753 0.00494 0.00000 0.07572 0.07552 -3.11014 D32 0.87293 0.00144 0.00000 0.07734 0.07754 0.95047 D33 2.65997 0.00450 0.00000 0.01510 0.01556 2.67553 D34 -0.00921 -0.00139 0.00000 -0.07746 -0.07753 -0.08674 D35 2.06106 -0.00190 0.00000 -0.10067 -0.10172 1.95935 D36 -1.30356 -0.00957 0.00000 -0.06671 -0.06722 -1.37079 D37 0.45038 -0.00070 0.00000 -0.06524 -0.06671 0.38367 D38 -2.03040 0.00121 0.00000 -0.05057 -0.04974 -2.08014 D39 0.03988 0.00071 0.00000 -0.07378 -0.07393 -0.03405 D40 2.95844 -0.00696 0.00000 -0.03981 -0.03944 2.91901 D41 -1.57081 0.00191 0.00000 -0.03835 -0.03892 -1.60973 D42 1.37895 0.00722 0.00000 0.02011 0.02085 1.39980 D43 -2.83396 0.00671 0.00000 -0.00310 -0.00334 -2.83730 D44 0.08460 -0.00096 0.00000 0.03086 0.03115 0.11575 D45 1.83854 0.00791 0.00000 0.03233 0.03167 1.87021 D46 1.69198 -0.00089 0.00000 -0.00013 -0.00042 1.69156 D47 -2.92384 -0.00472 0.00000 0.01398 0.01436 -2.90948 D48 0.95080 0.00014 0.00000 0.07362 0.07478 1.02557 D49 2.18577 -0.00041 0.00000 -0.00082 -0.00073 2.18505 Item Value Threshold Converged? Maximum Force 0.022529 0.000450 NO RMS Force 0.006069 0.000300 NO Maximum Displacement 0.143624 0.001800 NO RMS Displacement 0.038181 0.001200 NO Predicted change in Energy=-1.552749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035077 0.269755 0.273162 2 6 0 1.396722 0.069356 0.220874 3 6 0 0.503376 2.619197 0.253862 4 6 0 -0.424795 1.607781 0.273914 5 1 0 -0.683037 -0.527968 0.210799 6 1 0 -1.467478 1.863744 0.198873 7 6 0 2.065987 0.805165 -1.515856 8 1 0 3.113091 0.560159 -1.488962 9 1 0 1.360793 0.085586 -1.841752 10 6 0 1.717145 2.144929 -1.523517 11 1 0 2.493495 2.886673 -1.470618 12 1 0 0.718510 2.420427 -1.753454 13 1 0 0.234684 3.654478 0.183269 14 1 0 1.829680 -0.910277 0.230013 15 1 0 1.505854 2.426165 0.550552 16 1 0 2.011774 0.894182 0.457035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377306 0.000000 3 C 2.395737 2.702007 0.000000 4 C 1.414849 2.384846 1.372904 0.000000 5 H 1.075146 2.163861 3.363641 2.152231 0.000000 6 H 2.191801 3.379933 2.111397 1.076260 2.517097 7 C 2.758958 2.001390 2.977309 3.170405 3.509375 8 H 3.558593 2.471912 3.753355 4.089239 4.299278 9 H 2.502858 2.063003 3.397932 3.159342 2.960853 10 C 3.094138 2.730123 2.203915 2.847313 3.989123 11 H 3.991598 3.464294 2.646875 3.632544 4.957549 12 H 3.033091 3.144118 2.028573 2.465311 3.809942 13 H 3.391796 3.768932 1.071908 2.152231 4.282036 14 H 2.148240 1.071082 3.770521 3.380119 2.541707 15 H 2.624926 2.382257 1.063130 2.115109 3.692368 16 H 2.081118 1.055650 2.300482 2.545511 3.056984 6 7 8 9 10 6 H 0.000000 7 C 4.067710 0.000000 8 H 5.052695 1.075721 0.000000 9 H 3.914730 1.058915 1.849386 0.000000 10 C 3.631462 1.384456 2.112191 2.114037 0.000000 11 H 4.418472 2.125438 2.407675 3.044149 1.075036 12 H 2.983290 2.116890 3.043776 2.423181 1.061152 13 H 2.470694 3.789365 4.544930 4.255094 2.718373 14 H 4.308992 2.458992 2.600808 2.346019 3.524459 15 H 3.046423 2.685412 3.197625 3.349995 2.103687 16 H 3.621035 1.975642 2.260834 2.522305 2.360881 11 12 13 14 15 11 H 0.000000 12 H 1.856867 0.000000 13 H 2.902946 2.346884 0.000000 14 H 4.213030 4.032670 4.835616 0.000000 15 H 2.296221 2.434827 1.805414 3.367411 0.000000 16 H 2.813880 2.981311 3.294273 1.827776 1.616068 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 1.064329 1.016162 -0.222482 2 6 0 -0.051480 1.311819 0.528869 3 6 0 0.765637 -1.262585 0.454014 4 6 0 1.475946 -0.336682 -0.269194 5 1 0 1.565756 1.735135 -0.845048 6 1 0 2.263695 -0.682223 -0.916023 7 6 0 -1.615884 0.364625 -0.284167 8 1 0 -2.436161 0.692092 0.329907 9 1 0 -1.282940 0.965902 -1.089719 10 6 0 -1.297144 -0.982563 -0.269698 11 1 0 -1.852393 -1.643376 0.371182 12 1 0 -0.638188 -1.368446 -1.006525 13 1 0 0.971729 -2.313792 0.415569 14 1 0 -0.423046 2.311381 0.629023 15 1 0 0.147364 -0.946981 1.259233 16 1 0 -0.364241 0.585658 1.228346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8141836 3.7264781 2.4405867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0767027173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.554537312 A.U. after 13 cycles Convg = 0.9400D-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 -0.003493205 0.013574221 0.006376884 2 6 -0.011105763 -0.010302206 0.017780393 3 6 -0.005904072 -0.002771301 0.012739531 4 6 0.012816506 0.002441294 0.007250180 5 1 0.005076050 -0.001309874 -0.001203617 6 1 0.001438279 -0.005767512 -0.001576858 7 6 -0.010073512 0.020462141 -0.019647491 8 1 -0.003443892 -0.005989784 0.001205216 9 1 0.008454983 -0.002170222 -0.026712195 10 6 -0.002596893 -0.012322613 -0.019982751 11 1 -0.005926735 0.003033929 0.001009051 12 1 0.009401283 0.006444102 -0.029379644 13 1 -0.002069478 -0.000316586 -0.001814190 14 1 0.000259867 -0.000300947 0.002117097 15 1 -0.001839483 0.009196178 0.018595632 16 1 0.009006067 -0.013900822 0.033242762 ------------------------------------------------------------------- Cartesian Forces: Max 0.033242762 RMS 0.011586679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018278585 RMS 0.004974925 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 --- -0.11341 -0.00106 0.00528 0.00953 0.01022 Eigenvalues --- 0.01175 0.01378 0.01503 0.01705 0.02044 Eigenvalues --- 0.02326 0.02651 0.02750 0.03296 0.04124 Eigenvalues --- 0.04659 0.05015 0.05588 0.05986 0.06530 Eigenvalues --- 0.06775 0.07595 0.07705 0.09348 0.10161 Eigenvalues --- 0.11051 0.13197 0.15578 0.18127 0.20051 Eigenvalues --- 0.23323 0.25072 0.26090 0.29663 0.30179 Eigenvalues --- 0.30297 0.30466 0.30955 0.33058 0.38463 Eigenvalues --- 0.40780 0.40969 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R2 R1 1 -0.38706 -0.33804 0.25125 -0.25024 0.24981 A18 R8 D36 A39 A29 1 0.24749 0.24056 -0.20544 0.18748 0.18188 RFO step: Lambda0=2.227138641D-06 Lambda=-3.54928183D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.04357406 RMS(Int)= 0.00154286 Iteration 2 RMS(Cart)= 0.00155657 RMS(Int)= 0.00077389 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00077388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60273 -0.00689 0.00000 0.00729 0.00717 2.60990 R2 2.67368 -0.00734 0.00000 -0.02409 -0.02421 2.64946 R3 2.03173 -0.00235 0.00000 -0.00005 -0.00005 2.03168 R4 3.78208 0.01141 0.00000 0.07057 0.07095 3.85303 R5 3.89851 0.01708 0.00000 0.12498 0.12538 4.02389 R6 2.02405 0.00040 0.00000 0.00102 0.00102 2.02508 R7 1.99489 0.00039 0.00000 0.00540 0.00515 2.00004 R8 2.59441 -0.00675 0.00000 -0.00832 -0.00832 2.58610 R9 4.16480 0.00669 0.00000 0.06993 0.06705 4.23184 R10 3.83345 0.01652 0.00000 0.08647 0.08798 3.92143 R11 2.02561 0.00033 0.00000 0.00140 0.00140 2.02702 R12 2.00903 -0.00203 0.00000 0.00317 0.00420 2.01323 R13 2.03384 -0.00266 0.00000 -0.00254 -0.00254 2.03130 R14 2.03282 -0.00196 0.00000 0.00070 0.00070 2.03352 R15 2.00106 -0.00064 0.00000 0.00968 0.00978 2.01084 R16 2.61624 -0.00657 0.00000 -0.03395 -0.03379 2.58246 R17 3.73342 0.01470 0.00000 0.10319 0.10311 3.83653 R18 2.03152 -0.00214 0.00000 0.00003 0.00003 2.03155 R19 2.00529 -0.00315 0.00000 0.00181 0.00328 2.00857 R20 3.97539 0.01457 0.00000 0.08772 0.08795 4.06334 R21 4.46142 0.01828 0.00000 0.06971 0.06928 4.53069 A1 2.04762 0.00386 0.00000 0.00776 0.00746 2.05508 A2 2.15336 -0.00659 0.00000 -0.01838 -0.01847 2.13489 A3 2.07672 0.00250 0.00000 0.00725 0.00703 2.08375 A4 1.88604 -0.00387 0.00000 -0.03019 -0.03051 1.85553 A5 1.59039 0.00122 0.00000 -0.03663 -0.03652 1.55387 A6 2.13221 0.00189 0.00000 0.00461 0.00442 2.13663 A7 2.04185 -0.00140 0.00000 0.00584 0.00638 2.04823 A8 1.78083 0.00286 0.00000 0.00585 0.00625 1.78708 A9 1.59356 0.00034 0.00000 0.02467 0.02457 1.61814 A10 1.80048 0.00078 0.00000 0.00791 0.00764 1.80812 A11 2.06827 -0.00113 0.00000 -0.00909 -0.00935 2.05893 A12 1.79833 -0.00255 0.00000 0.00244 0.00163 1.79997 A13 1.58476 0.00291 0.00000 0.05915 0.05834 1.64310 A14 2.14483 0.00120 0.00000 -0.00693 -0.00683 2.13799 A15 2.09400 0.00219 0.00000 0.00913 0.00959 2.10359 A16 1.86793 0.00118 0.00000 -0.00878 -0.00925 1.85868 A17 1.62688 -0.00192 0.00000 -0.05924 -0.05738 1.56950 A18 1.72982 0.00216 0.00000 -0.00049 -0.00247 1.72735 A19 2.01541 -0.00417 0.00000 -0.00276 -0.00328 2.01213 A20 2.06797 0.00527 0.00000 0.02029 0.02046 2.08843 A21 2.14096 -0.00799 0.00000 -0.02843 -0.02860 2.11235 A22 2.07002 0.00256 0.00000 0.00759 0.00752 2.07755 A23 1.79269 -0.00470 0.00000 -0.03917 -0.03871 1.75398 A24 1.85076 0.00227 0.00000 0.01585 0.01449 1.86526 A25 2.09574 -0.00831 0.00000 -0.03522 -0.03517 2.06057 A26 2.05535 0.00360 0.00000 0.01361 0.01384 2.06919 A27 1.58280 -0.00370 0.00000 -0.00628 -0.00615 1.57666 A28 2.08071 0.00384 0.00000 0.01758 0.01740 2.09811 A29 1.89619 0.00271 0.00000 0.01939 0.01930 1.91548 A30 1.92043 -0.00001 0.00000 -0.01299 -0.01471 1.90571 A31 1.78192 -0.00210 0.00000 -0.00967 -0.00964 1.77228 A32 1.05433 0.00021 0.00000 0.00307 0.00370 1.05803 A33 2.07769 0.00313 0.00000 0.00999 0.01030 2.08799 A34 2.08239 0.00375 0.00000 0.02474 0.02429 2.10668 A35 1.72058 0.00424 0.00000 0.03461 0.03323 1.75380 A36 2.10732 -0.00784 0.00000 -0.03362 -0.03347 2.07385 A37 1.50252 -0.00326 0.00000 -0.04344 -0.04224 1.46028 A38 1.80712 0.00062 0.00000 -0.06575 -0.06577 1.74135 A39 1.65530 0.00336 0.00000 -0.00054 -0.00186 1.65344 A40 2.02280 0.00773 0.00000 0.06806 0.06753 2.09033 A41 0.73216 0.00419 0.00000 0.01943 0.01987 0.75203 A42 1.72496 -0.00447 0.00000 -0.00029 -0.00110 1.72386 D1 -1.10306 0.00317 0.00000 0.01755 0.01863 -1.08443 D2 -1.54652 0.00259 0.00000 0.03919 0.03979 -1.50673 D3 3.12663 0.00134 0.00000 0.03290 0.03369 -3.12286 D4 0.29303 0.00391 0.00000 0.02954 0.02990 0.32293 D5 1.92482 0.00097 0.00000 -0.01663 -0.01607 1.90874 D6 1.48136 0.00039 0.00000 0.00501 0.00508 1.48644 D7 -0.12867 -0.00086 0.00000 -0.00128 -0.00101 -0.12968 D8 -2.96228 0.00170 0.00000 -0.00464 -0.00480 -2.96708 D9 -0.02556 0.00029 0.00000 -0.02569 -0.02605 -0.05161 D10 3.01586 -0.00147 0.00000 -0.03168 -0.03261 2.98325 D11 -3.05862 0.00301 0.00000 0.00867 0.00934 -3.04928 D12 -0.01720 0.00125 0.00000 0.00269 0.00277 -0.01443 D13 -3.09228 -0.00086 0.00000 0.06718 0.06716 -3.02512 D14 1.02363 -0.00368 0.00000 0.06385 0.06418 1.08781 D15 -0.82428 0.00097 0.00000 0.05954 0.05957 -0.76471 D16 -2.99155 -0.00185 0.00000 0.05621 0.05659 -2.93496 D17 -1.29674 0.00008 0.00000 -0.00919 -0.00814 -1.30488 D18 0.41619 0.00150 0.00000 -0.04569 -0.04455 0.37164 D19 2.14117 0.00200 0.00000 -0.01480 -0.01412 2.12705 D20 0.96080 -0.00075 0.00000 0.00496 0.00528 0.96608 D21 -2.08476 0.00156 0.00000 0.01284 0.01385 -2.07092 D22 1.41736 -0.00032 0.00000 0.02337 0.02111 1.43846 D23 -1.62820 0.00200 0.00000 0.03126 0.02967 -1.59853 D24 3.06402 -0.00064 0.00000 -0.00929 -0.01014 3.05387 D25 0.01846 0.00168 0.00000 -0.00140 -0.00157 0.01688 D26 -0.34550 -0.00482 0.00000 -0.01213 -0.01294 -0.35845 D27 2.89212 -0.00251 0.00000 -0.00424 -0.00438 2.88774 D28 -0.82671 0.00485 0.00000 0.08935 0.08881 -0.73790 D29 -3.04929 0.00241 0.00000 0.09053 0.09029 -2.95900 D30 -1.32422 0.00430 0.00000 0.02007 0.01992 -1.30430 D31 -3.11014 0.00429 0.00000 0.10114 0.10115 -3.00899 D32 0.95047 0.00185 0.00000 0.10231 0.10262 1.05309 D33 2.67553 0.00374 0.00000 0.03185 0.03226 2.70779 D34 -0.08674 -0.00098 0.00000 -0.09092 -0.09018 -0.17692 D35 1.95935 -0.00162 0.00000 -0.10747 -0.10791 1.85143 D36 -1.37079 -0.00816 0.00000 -0.10460 -0.10467 -1.47546 D37 0.38367 -0.00070 0.00000 -0.07812 -0.07926 0.30440 D38 -2.08014 0.00134 0.00000 -0.06038 -0.05928 -2.13942 D39 -0.03405 0.00070 0.00000 -0.07692 -0.07702 -0.11107 D40 2.91901 -0.00584 0.00000 -0.07405 -0.07378 2.84523 D41 -1.60973 0.00162 0.00000 -0.04757 -0.04837 -1.65810 D42 1.39980 0.00575 0.00000 -0.04062 -0.03984 1.35996 D43 -2.83730 0.00510 0.00000 -0.05717 -0.05757 -2.89487 D44 0.11575 -0.00144 0.00000 -0.05429 -0.05433 0.06142 D45 1.87021 0.00602 0.00000 -0.02781 -0.02892 1.84128 D46 1.69156 -0.00148 0.00000 -0.02713 -0.02729 1.66426 D47 -2.90948 -0.00423 0.00000 -0.00203 -0.00214 -2.91163 D48 1.02557 -0.00029 0.00000 0.04917 0.05161 1.07719 D49 2.18505 -0.00099 0.00000 -0.02911 -0.02889 2.15616 Item Value Threshold Converged? Maximum Force 0.018279 0.000450 NO RMS Force 0.004975 0.000300 NO Maximum Displacement 0.169341 0.001800 NO RMS Displacement 0.043859 0.001200 NO Predicted change in Energy=-1.342791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046827 0.268623 0.307346 2 6 0 1.411571 0.064680 0.249714 3 6 0 0.480493 2.623686 0.252894 4 6 0 -0.417414 1.591207 0.276399 5 1 0 -0.658568 -0.539884 0.239381 6 1 0 -1.465030 1.808430 0.172661 7 6 0 2.027478 0.814345 -1.543585 8 1 0 3.057210 0.501895 -1.543411 9 1 0 1.293486 0.119171 -1.875662 10 6 0 1.750882 2.152570 -1.530095 11 1 0 2.552399 2.859898 -1.416122 12 1 0 0.786004 2.510038 -1.796475 13 1 0 0.178562 3.647779 0.149685 14 1 0 1.846695 -0.914627 0.251239 15 1 0 1.483899 2.475736 0.578879 16 1 0 2.036384 0.885804 0.485344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381101 0.000000 3 C 2.395277 2.723128 0.000000 4 C 1.402036 2.382474 1.368504 0.000000 5 H 1.075121 2.156637 3.362412 2.145011 0.000000 6 H 2.162142 3.364734 2.110957 1.074917 2.483830 7 C 2.765273 2.038936 2.982317 3.145370 3.496819 8 H 3.541485 2.472768 3.790537 4.070788 4.250959 9 H 2.518336 2.129352 3.385897 3.118563 2.952672 10 C 3.135163 2.764441 2.239394 2.877509 4.023158 11 H 3.995365 3.448151 2.670993 3.646093 4.960798 12 H 3.161706 3.249308 2.075131 2.566958 3.941259 13 H 3.385395 3.790635 1.072651 2.144931 4.271457 14 H 2.154705 1.071624 3.792910 3.377281 2.533163 15 H 2.647688 2.434496 1.065353 2.118697 3.714752 16 H 2.090678 1.058374 2.344155 2.561714 3.058734 6 7 8 9 10 6 H 0.000000 7 C 4.016381 0.000000 8 H 5.010248 1.076091 0.000000 9 H 3.828659 1.064090 1.835100 0.000000 10 C 3.655120 1.366577 2.105088 2.112662 0.000000 11 H 4.446297 2.115674 2.414790 3.050840 1.075050 12 H 3.071955 2.116740 3.042212 2.445415 1.062889 13 H 2.466805 3.783385 4.588003 4.218549 2.743993 14 H 4.288209 2.498683 2.587016 2.428681 3.548243 15 H 3.050654 2.749646 3.297797 3.407995 2.150229 16 H 3.634407 2.030206 2.303327 2.591134 2.397540 11 12 13 14 15 11 H 0.000000 12 H 1.840441 0.000000 13 H 2.950866 2.334733 0.000000 14 H 4.186305 4.128744 4.858860 0.000000 15 H 2.295496 2.475993 1.806044 3.425424 0.000000 16 H 2.789067 3.067293 3.345545 1.825469 1.685785 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 -1.121173 -0.966513 -0.215531 2 6 0 -0.025055 -1.327621 0.543130 3 6 0 -0.723549 1.302422 0.441114 4 6 0 -1.448510 0.395116 -0.282786 5 1 0 -1.636413 -1.664991 -0.849992 6 1 0 -2.196354 0.752048 -0.967458 7 6 0 1.588379 -0.423193 -0.314832 8 1 0 2.386273 -0.857463 0.262011 9 1 0 1.217938 -0.970868 -1.148566 10 6 0 1.379362 0.924616 -0.229642 11 1 0 1.939417 1.505522 0.480724 12 1 0 0.799563 1.431284 -0.962343 13 1 0 -0.882479 2.360407 0.363721 14 1 0 0.301867 -2.344213 0.632790 15 1 0 -0.148877 0.988865 1.281597 16 1 0 0.322347 -0.629561 1.258798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7659555 3.6856947 2.4195937 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3121284619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.567366113 A.U. after 14 cycles Convg = 0.8174D-08 -V/T = 2.0007 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 0.011949520 -0.001108215 0.003920621 2 6 -0.016527599 -0.007166564 0.018173468 3 6 -0.005974198 -0.002216113 0.012547259 4 6 0.005970811 0.011435485 0.006515194 5 1 0.003834327 -0.000549471 -0.000809139 6 1 0.000765719 -0.002778284 -0.001450465 7 6 -0.005960510 0.005132429 -0.021706699 8 1 -0.003041502 -0.003813228 0.003084080 9 1 0.007230587 0.001490767 -0.021359862 10 6 -0.005232187 -0.000018537 -0.017941385 11 1 -0.003891357 0.002117452 0.000899966 12 1 0.008490409 0.003926317 -0.023231706 13 1 -0.001820842 -0.000682768 -0.001456072 14 1 -0.000429011 -0.000362689 0.001585126 15 1 -0.002966524 0.007123832 0.014336724 16 1 0.007602357 -0.012530412 0.026892889 ------------------------------------------------------------------- Cartesian Forces: Max 0.026892889 RMS 0.009717934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016581326 RMS 0.004229555 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 --- -0.11369 0.00040 0.00550 0.00950 0.01027 Eigenvalues --- 0.01168 0.01373 0.01470 0.01665 0.02039 Eigenvalues --- 0.02319 0.02659 0.02704 0.03061 0.04030 Eigenvalues --- 0.04664 0.04987 0.05552 0.05967 0.06512 Eigenvalues --- 0.06731 0.07560 0.07657 0.09213 0.10123 Eigenvalues --- 0.11185 0.13188 0.15761 0.18191 0.20002 Eigenvalues --- 0.23385 0.25119 0.25928 0.29660 0.30175 Eigenvalues --- 0.30287 0.30462 0.30922 0.32976 0.38395 Eigenvalues --- 0.40778 0.40967 Eigenvectors required to have negative eigenvalues: R9 R4 R16 A18 R2 1 -0.39191 -0.34698 0.25344 0.24946 -0.24942 R1 R8 D36 A39 A29 1 0.24753 0.24183 -0.19010 0.18866 0.17617 RFO step: Lambda0=2.762104628D-04 Lambda=-2.99882741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02354486 RMS(Int)= 0.00035505 Iteration 2 RMS(Cart)= 0.00031806 RMS(Int)= 0.00012387 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60990 -0.01411 0.00000 -0.03957 -0.03956 2.57034 R2 2.64946 0.00549 0.00000 0.01582 0.01582 2.66529 R3 2.03168 -0.00205 0.00000 -0.00178 -0.00178 2.02991 R4 3.85303 0.00998 0.00000 0.06636 0.06647 3.91950 R5 4.02389 0.01466 0.00000 0.13654 0.13635 4.16024 R6 2.02508 0.00016 0.00000 0.00091 0.00091 2.02599 R7 2.00004 0.00042 0.00000 0.00278 0.00279 2.00282 R8 2.58610 -0.00724 0.00000 -0.00813 -0.00812 2.57798 R9 4.23184 0.00596 0.00000 0.03314 0.03286 4.26470 R10 3.92143 0.01403 0.00000 0.12516 0.12508 4.04651 R11 2.02702 0.00000 0.00000 0.00070 0.00070 2.02771 R12 2.01323 -0.00235 0.00000 -0.00103 -0.00091 2.01231 R13 2.03130 -0.00117 0.00000 0.00025 0.00025 2.03155 R14 2.03352 -0.00180 0.00000 -0.00221 -0.00221 2.03131 R15 2.01084 -0.00323 0.00000 -0.00828 -0.00827 2.00257 R16 2.58246 0.00235 0.00000 0.01373 0.01365 2.59611 R17 3.83653 0.01249 0.00000 0.11044 0.11066 3.94719 R18 2.03155 -0.00141 0.00000 -0.00080 -0.00080 2.03075 R19 2.00857 -0.00221 0.00000 -0.00112 -0.00082 2.00775 R20 4.06334 0.01200 0.00000 0.08697 0.08705 4.15040 R21 4.53069 0.01658 0.00000 0.12582 0.12581 4.65651 A1 2.05508 0.00425 0.00000 0.01462 0.01465 2.06973 A2 2.13489 -0.00538 0.00000 -0.01333 -0.01341 2.12148 A3 2.08375 0.00092 0.00000 -0.00347 -0.00353 2.08022 A4 1.85553 -0.00225 0.00000 -0.01353 -0.01356 1.84197 A5 1.55387 0.00146 0.00000 -0.00018 -0.00022 1.55365 A6 2.13663 0.00097 0.00000 -0.00165 -0.00173 2.13490 A7 2.04823 -0.00104 0.00000 0.00929 0.00930 2.05753 A8 1.78708 0.00157 0.00000 0.00273 0.00277 1.78985 A9 1.61814 0.00039 0.00000 0.00288 0.00282 1.62096 A10 1.80812 -0.00028 0.00000 0.01166 0.01167 1.81979 A11 2.05893 -0.00037 0.00000 -0.01178 -0.01179 2.04714 A12 1.79997 -0.00219 0.00000 -0.00329 -0.00328 1.79668 A13 1.64310 0.00179 0.00000 0.01369 0.01372 1.65682 A14 2.13799 0.00118 0.00000 -0.00511 -0.00514 2.13285 A15 2.10359 0.00124 0.00000 0.00208 0.00207 2.10566 A16 1.85868 0.00082 0.00000 -0.00595 -0.00620 1.85248 A17 1.56950 -0.00087 0.00000 -0.01789 -0.01761 1.55189 A18 1.72735 0.00121 0.00000 0.01893 0.01854 1.74589 A19 2.01213 -0.00300 0.00000 -0.00100 -0.00110 2.01102 A20 2.08843 0.00260 0.00000 0.00584 0.00587 2.09430 A21 2.11235 -0.00393 0.00000 -0.01065 -0.01073 2.10162 A22 2.07755 0.00118 0.00000 0.00337 0.00331 2.08086 A23 1.75398 -0.00386 0.00000 -0.03385 -0.03382 1.72016 A24 1.86526 0.00065 0.00000 0.00119 0.00112 1.86637 A25 2.06057 -0.00515 0.00000 -0.01543 -0.01528 2.04529 A26 2.06919 0.00302 0.00000 0.01058 0.01049 2.07967 A27 1.57666 -0.00298 0.00000 -0.03265 -0.03253 1.54413 A28 2.09811 0.00165 0.00000 0.00072 0.00060 2.09872 A29 1.91548 0.00265 0.00000 0.03329 0.03334 1.94883 A30 1.90571 0.00028 0.00000 -0.00384 -0.00394 1.90178 A31 1.77228 -0.00199 0.00000 -0.01720 -0.01724 1.75505 A32 1.05803 0.00069 0.00000 -0.00028 -0.00030 1.05773 A33 2.08799 0.00217 0.00000 0.00758 0.00746 2.09545 A34 2.10668 0.00248 0.00000 0.00049 0.00029 2.10698 A35 1.75380 0.00343 0.00000 0.01090 0.01075 1.76456 A36 2.07385 -0.00536 0.00000 -0.01326 -0.01336 2.06049 A37 1.46028 -0.00247 0.00000 -0.02296 -0.02282 1.43745 A38 1.74135 0.00057 0.00000 -0.01993 -0.01988 1.72147 A39 1.65344 0.00210 0.00000 0.03809 0.03788 1.69132 A40 2.09033 0.00593 0.00000 0.05079 0.05105 2.14138 A41 0.75203 0.00395 0.00000 0.00980 0.00982 0.76185 A42 1.72386 -0.00228 0.00000 -0.02772 -0.02750 1.69636 D1 -1.08443 0.00173 0.00000 0.00511 0.00516 -1.07927 D2 -1.50673 0.00232 0.00000 0.01740 0.01726 -1.48947 D3 -3.12286 0.00092 0.00000 0.01412 0.01408 -3.10878 D4 0.32293 0.00266 0.00000 0.03162 0.03156 0.35449 D5 1.90874 0.00015 0.00000 -0.01208 -0.01201 1.89673 D6 1.48644 0.00074 0.00000 0.00022 0.00009 1.48653 D7 -0.12968 -0.00066 0.00000 -0.00306 -0.00309 -0.13277 D8 -2.96708 0.00108 0.00000 0.01443 0.01439 -2.95269 D9 -0.05161 0.00000 0.00000 -0.00153 -0.00174 -0.05336 D10 2.98325 -0.00156 0.00000 -0.01715 -0.01726 2.96599 D11 -3.04928 0.00210 0.00000 0.01606 0.01593 -3.03335 D12 -0.01443 0.00054 0.00000 0.00044 0.00042 -0.01400 D13 -3.02512 -0.00056 0.00000 0.00253 0.00266 -3.02246 D14 1.08781 -0.00235 0.00000 0.00677 0.00672 1.09453 D15 -0.76471 0.00027 0.00000 -0.00499 -0.00487 -0.76958 D16 -2.93496 -0.00152 0.00000 -0.00075 -0.00081 -2.93577 D17 -1.30488 0.00061 0.00000 -0.00480 -0.00480 -1.30968 D18 0.37164 0.00186 0.00000 0.00413 0.00427 0.37591 D19 2.12705 0.00203 0.00000 0.01030 0.01023 2.13727 D20 0.96608 -0.00057 0.00000 0.00409 0.00429 0.97037 D21 -2.07092 0.00128 0.00000 0.02027 0.02049 -2.05043 D22 1.43846 -0.00085 0.00000 0.00307 0.00273 1.44120 D23 -1.59853 0.00100 0.00000 0.01924 0.01893 -1.57960 D24 3.05387 -0.00061 0.00000 -0.00997 -0.00998 3.04389 D25 0.01688 0.00123 0.00000 0.00620 0.00621 0.02309 D26 -0.35845 -0.00365 0.00000 -0.02822 -0.02830 -0.38675 D27 2.88774 -0.00180 0.00000 -0.01205 -0.01210 2.87564 D28 -0.73790 0.00381 0.00000 0.02187 0.02181 -0.71609 D29 -2.95900 0.00228 0.00000 0.02512 0.02509 -2.93391 D30 -1.30430 0.00413 0.00000 0.01141 0.01150 -1.29280 D31 -3.00899 0.00324 0.00000 0.03313 0.03312 -2.97587 D32 1.05309 0.00170 0.00000 0.03637 0.03640 1.08949 D33 2.70779 0.00356 0.00000 0.02267 0.02281 2.73060 D34 -0.17692 -0.00058 0.00000 -0.01505 -0.01496 -0.19188 D35 1.85143 -0.00155 0.00000 -0.03595 -0.03609 1.81534 D36 -1.47546 -0.00652 0.00000 -0.06981 -0.06993 -1.54539 D37 0.30440 -0.00098 0.00000 -0.01670 -0.01688 0.28753 D38 -2.13942 0.00217 0.00000 0.02109 0.02131 -2.11811 D39 -0.11107 0.00120 0.00000 0.00018 0.00017 -0.11089 D40 2.84523 -0.00377 0.00000 -0.03367 -0.03366 2.81157 D41 -1.65810 0.00177 0.00000 0.01943 0.01939 -1.63870 D42 1.35996 0.00469 0.00000 0.03708 0.03732 1.39728 D43 -2.89487 0.00372 0.00000 0.01617 0.01619 -2.87868 D44 0.06142 -0.00125 0.00000 -0.01769 -0.01764 0.04378 D45 1.84128 0.00429 0.00000 0.03542 0.03541 1.87669 D46 1.66426 -0.00065 0.00000 -0.01104 -0.01104 1.65322 D47 -2.91163 -0.00318 0.00000 -0.02002 -0.02004 -2.93166 D48 1.07719 -0.00073 0.00000 -0.02099 -0.02093 1.05626 D49 2.15616 -0.00090 0.00000 -0.01356 -0.01363 2.14253 Item Value Threshold Converged? Maximum Force 0.016581 0.000450 NO RMS Force 0.004230 0.000300 NO Maximum Displacement 0.109297 0.001800 NO RMS Displacement 0.023591 0.001200 NO Predicted change in Energy=-1.204306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065822 0.266295 0.325417 2 6 0 1.407845 0.052265 0.268667 3 6 0 0.475754 2.633075 0.259046 4 6 0 -0.407980 1.594205 0.287685 5 1 0 -0.636248 -0.542846 0.246363 6 1 0 -1.457443 1.794412 0.168211 7 6 0 2.015007 0.814152 -1.562403 8 1 0 3.036548 0.480137 -1.543842 9 1 0 1.289672 0.133631 -1.928157 10 6 0 1.751139 2.162223 -1.542275 11 1 0 2.552094 2.865525 -1.405679 12 1 0 0.806463 2.535095 -1.854313 13 1 0 0.157870 3.651168 0.141547 14 1 0 1.831513 -0.932566 0.263269 15 1 0 1.473512 2.506728 0.608993 16 1 0 2.049311 0.855853 0.525662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360167 0.000000 3 C 2.402935 2.743987 0.000000 4 C 1.410410 2.382260 1.364206 0.000000 5 H 1.074180 2.129078 3.364994 2.149605 0.000000 6 H 2.163375 3.354854 2.109232 1.075049 2.478557 7 C 2.768273 2.074111 2.999243 3.146773 3.484571 8 H 3.516400 2.474053 3.800422 4.057143 4.211979 9 H 2.567879 2.201504 3.419582 3.150438 2.982504 10 C 3.150097 2.801658 2.256783 2.886728 4.026940 11 H 3.991772 3.468022 2.671429 3.639475 4.950936 12 H 3.232217 3.321618 2.141321 2.635963 3.995995 13 H 3.391113 3.811916 1.073019 2.138373 4.269821 14 H 2.135133 1.072107 3.814694 3.376462 2.498402 15 H 2.661117 2.478815 1.064869 2.115644 3.725922 16 H 2.078919 1.059849 2.388656 2.576834 3.040822 6 7 8 9 10 6 H 0.000000 7 C 4.001731 0.000000 8 H 4.985419 1.074921 0.000000 9 H 3.834005 1.059715 1.821906 0.000000 10 C 3.654593 1.373800 2.117000 2.115902 0.000000 11 H 4.438559 2.126302 2.438003 3.054496 1.074627 12 H 3.124817 2.123072 3.048364 2.450709 1.062457 13 H 2.461197 3.794874 4.602473 4.235295 2.755127 14 H 4.273485 2.533332 2.591040 2.496540 3.583875 15 H 3.048308 2.805885 3.344375 3.478867 2.196296 16 H 3.647737 2.088764 2.323499 2.668312 2.464117 11 12 13 14 15 11 H 0.000000 12 H 1.832399 0.000000 13 H 2.956933 2.376920 0.000000 14 H 4.210715 4.190411 4.881241 0.000000 15 H 2.313218 2.552182 1.805315 3.475116 0.000000 16 H 2.832252 3.166829 3.396892 1.820640 1.750393 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 -1.133570 -0.948973 -0.217994 2 6 0 -0.076479 -1.344450 0.541091 3 6 0 -0.709785 1.323469 0.438138 4 6 0 -1.433907 0.427096 -0.292081 5 1 0 -1.642879 -1.632261 -0.871894 6 1 0 -2.154199 0.789426 -1.003154 7 6 0 1.587790 -0.450956 -0.315537 8 1 0 2.347830 -0.927766 0.276448 9 1 0 1.248803 -0.968204 -1.176083 10 6 0 1.411407 0.907406 -0.210324 11 1 0 1.956327 1.465306 0.529021 12 1 0 0.900092 1.448648 -0.968234 13 1 0 -0.848354 2.383238 0.342960 14 1 0 0.223034 -2.371126 0.616212 15 1 0 -0.175221 1.011734 1.304747 16 1 0 0.271826 -0.680546 1.290221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6925040 3.6638537 2.3975052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4575480895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.578947840 A.U. after 13 cycles Convg = 0.8176D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005203738 0.003976817 0.002874183 2 6 0.000053152 -0.007820864 0.016811363 3 6 -0.006106563 -0.002005548 0.011787781 4 6 0.005311130 0.006168657 0.005423339 5 1 0.001802471 -0.000352744 -0.000637775 6 1 0.000935700 -0.002334613 -0.001464822 7 6 -0.003117307 0.018360888 -0.018439702 8 1 -0.001798543 -0.002369086 0.003254306 9 1 0.002204405 -0.001251647 -0.017107039 10 6 -0.001531383 -0.010965578 -0.016384147 11 1 -0.002742908 0.001161836 0.001326819 12 1 0.006111950 0.003107520 -0.018580220 13 1 -0.001527928 -0.000728583 -0.001289591 14 1 -0.000300923 -0.000348599 0.000715181 15 1 -0.001262920 0.005368109 0.011119628 16 1 0.007173406 -0.009966565 0.020590697 ------------------------------------------------------------------- Cartesian Forces: Max 0.020590697 RMS 0.008185974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012147205 RMS 0.003220943 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 --- -0.11309 0.00148 0.00493 0.00852 0.00961 Eigenvalues --- 0.01189 0.01224 0.01379 0.01543 0.01991 Eigenvalues --- 0.02307 0.02358 0.02698 0.02906 0.04165 Eigenvalues --- 0.04632 0.04983 0.05525 0.05951 0.06389 Eigenvalues --- 0.06688 0.07513 0.07589 0.09089 0.10098 Eigenvalues --- 0.11097 0.13153 0.16104 0.18577 0.20094 Eigenvalues --- 0.23751 0.25462 0.26082 0.29614 0.30177 Eigenvalues --- 0.30284 0.30463 0.30864 0.32870 0.38423 Eigenvalues --- 0.40777 0.40967 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 A18 1 0.39490 0.35077 -0.25578 0.25326 -0.24780 R16 R8 A39 D36 A29 1 -0.24771 -0.24118 -0.18567 0.18552 -0.17367 RFO step: Lambda0=2.257250843D-04 Lambda=-2.69699996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02182962 RMS(Int)= 0.00038575 Iteration 2 RMS(Cart)= 0.00031885 RMS(Int)= 0.00015514 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57034 0.00217 0.00000 0.04028 0.04046 2.61081 R2 2.66529 0.00009 0.00000 -0.00857 -0.00860 2.65669 R3 2.02991 -0.00087 0.00000 0.00136 0.00136 2.03127 R4 3.91950 0.00950 0.00000 0.07311 0.07293 3.99243 R5 4.16024 0.01215 0.00000 0.11783 0.11771 4.27795 R6 2.02599 0.00020 0.00000 0.00032 0.00032 2.02631 R7 2.00282 -0.00016 0.00000 0.00838 0.00870 2.01153 R8 2.57798 -0.00499 0.00000 -0.01249 -0.01270 2.56528 R9 4.26470 0.00622 0.00000 0.04075 0.04064 4.30534 R10 4.04651 0.01141 0.00000 0.12708 0.12690 4.17341 R11 2.02771 -0.00010 0.00000 0.00035 0.00035 2.02806 R12 2.01231 -0.00037 0.00000 -0.00213 -0.00217 2.01014 R13 2.03155 -0.00119 0.00000 -0.00072 -0.00072 2.03083 R14 2.03131 -0.00092 0.00000 0.00034 0.00034 2.03165 R15 2.00257 0.00132 0.00000 0.01014 0.01019 2.01276 R16 2.59611 -0.00813 0.00000 -0.04192 -0.04206 2.55405 R17 3.94719 0.00991 0.00000 0.09930 0.09978 4.04697 R18 2.03075 -0.00112 0.00000 -0.00001 -0.00001 2.03074 R19 2.00775 -0.00043 0.00000 0.00383 0.00399 2.01175 R20 4.15040 0.00957 0.00000 0.09748 0.09752 4.24792 R21 4.65651 0.01199 0.00000 0.12418 0.12415 4.78066 A1 2.06973 0.00113 0.00000 0.01089 0.01114 2.08086 A2 2.12148 -0.00211 0.00000 -0.00951 -0.00970 2.11178 A3 2.08022 0.00075 0.00000 -0.00317 -0.00328 2.07694 A4 1.84197 -0.00271 0.00000 -0.02501 -0.02494 1.81702 A5 1.55365 0.00003 0.00000 -0.00547 -0.00548 1.54817 A6 2.13490 0.00117 0.00000 -0.00099 -0.00118 2.13372 A7 2.05753 -0.00042 0.00000 0.00634 0.00662 2.06415 A8 1.78985 0.00205 0.00000 0.00607 0.00587 1.79572 A9 1.62096 0.00054 0.00000 -0.00831 -0.00827 1.61268 A10 1.81979 0.00010 0.00000 0.00942 0.00931 1.82910 A11 2.04714 -0.00091 0.00000 -0.00385 -0.00394 2.04320 A12 1.79668 -0.00098 0.00000 -0.00594 -0.00597 1.79071 A13 1.65682 0.00131 0.00000 0.00276 0.00299 1.65981 A14 2.13285 -0.00013 0.00000 -0.00675 -0.00672 2.12613 A15 2.10566 0.00173 0.00000 0.00002 -0.00019 2.10547 A16 1.85248 0.00047 0.00000 -0.00325 -0.00340 1.84909 A17 1.55189 -0.00060 0.00000 -0.00820 -0.00816 1.54373 A18 1.74589 0.00036 0.00000 0.02242 0.02222 1.76811 A19 2.01102 -0.00194 0.00000 0.00196 0.00192 2.01294 A20 2.09430 0.00289 0.00000 0.01159 0.01139 2.10569 A21 2.10162 -0.00361 0.00000 -0.01757 -0.01754 2.08408 A22 2.08086 0.00053 0.00000 0.00404 0.00409 2.08495 A23 1.72016 -0.00357 0.00000 -0.03920 -0.03918 1.68098 A24 1.86637 0.00191 0.00000 0.01201 0.01205 1.87843 A25 2.04529 -0.00390 0.00000 -0.01829 -0.01824 2.02705 A26 2.07967 0.00203 0.00000 0.01445 0.01446 2.09413 A27 1.54413 -0.00336 0.00000 -0.04497 -0.04493 1.49920 A28 2.09872 0.00158 0.00000 0.00289 0.00280 2.10152 A29 1.94883 0.00080 0.00000 0.02034 0.01998 1.96881 A30 1.90178 0.00089 0.00000 0.00434 0.00423 1.90601 A31 1.75505 -0.00158 0.00000 -0.02589 -0.02589 1.72915 A32 1.05773 0.00086 0.00000 0.00625 0.00637 1.06410 A33 2.09545 0.00089 0.00000 0.00720 0.00703 2.10248 A34 2.10698 0.00205 0.00000 0.00540 0.00530 2.11228 A35 1.76456 0.00278 0.00000 0.00810 0.00791 1.77246 A36 2.06049 -0.00355 0.00000 -0.01803 -0.01808 2.04240 A37 1.43745 -0.00197 0.00000 -0.02180 -0.02177 1.41569 A38 1.72147 -0.00040 0.00000 -0.01745 -0.01717 1.70430 A39 1.69132 0.00135 0.00000 0.03567 0.03546 1.72678 A40 2.14138 0.00457 0.00000 0.05124 0.05141 2.19280 A41 0.76185 0.00276 0.00000 0.01038 0.01063 0.77248 A42 1.69636 -0.00278 0.00000 -0.03556 -0.03513 1.66123 D1 -1.07927 0.00243 0.00000 0.01217 0.01197 -1.06730 D2 -1.48947 0.00193 0.00000 0.01243 0.01236 -1.47711 D3 -3.10878 0.00126 0.00000 0.02574 0.02561 -3.08317 D4 0.35449 0.00200 0.00000 0.02101 0.02083 0.37532 D5 1.89673 0.00091 0.00000 -0.00057 -0.00072 1.89601 D6 1.48653 0.00040 0.00000 -0.00031 -0.00034 1.48620 D7 -0.13277 -0.00027 0.00000 0.01300 0.01292 -0.11985 D8 -2.95269 0.00048 0.00000 0.00827 0.00814 -2.94455 D9 -0.05336 0.00043 0.00000 0.00467 0.00434 -0.04902 D10 2.96599 -0.00128 0.00000 -0.01346 -0.01354 2.95245 D11 -3.03335 0.00219 0.00000 0.01777 0.01743 -3.01592 D12 -0.01400 0.00048 0.00000 -0.00037 -0.00045 -0.01445 D13 -3.02246 -0.00134 0.00000 -0.01597 -0.01588 -3.03834 D14 1.09453 -0.00267 0.00000 -0.01833 -0.01817 1.07636 D15 -0.76958 -0.00027 0.00000 -0.02666 -0.02670 -0.79628 D16 -2.93577 -0.00160 0.00000 -0.02901 -0.02900 -2.96477 D17 -1.30968 0.00046 0.00000 0.00831 0.00820 -1.30149 D18 0.37591 0.00041 0.00000 0.00918 0.00915 0.38506 D19 2.13727 0.00078 0.00000 0.00340 0.00328 2.14055 D20 0.97037 -0.00080 0.00000 0.00223 0.00233 0.97270 D21 -2.05043 0.00118 0.00000 0.02168 0.02173 -2.02870 D22 1.44120 -0.00119 0.00000 -0.00253 -0.00265 1.43854 D23 -1.57960 0.00079 0.00000 0.01692 0.01675 -1.56285 D24 3.04389 -0.00109 0.00000 -0.01123 -0.01114 3.03275 D25 0.02309 0.00090 0.00000 0.00822 0.00826 0.03135 D26 -0.38675 -0.00287 0.00000 -0.03093 -0.03096 -0.41770 D27 2.87564 -0.00089 0.00000 -0.01148 -0.01155 2.86409 D28 -0.71609 0.00158 0.00000 -0.00072 -0.00079 -0.71688 D29 -2.93391 0.00100 0.00000 0.00353 0.00361 -2.93030 D30 -1.29280 0.00154 0.00000 -0.00146 -0.00113 -1.29393 D31 -2.97587 0.00204 0.00000 0.01228 0.01214 -2.96373 D32 1.08949 0.00146 0.00000 0.01653 0.01654 1.10603 D33 2.73060 0.00200 0.00000 0.01154 0.01180 2.74241 D34 -0.19188 -0.00049 0.00000 -0.00076 -0.00067 -0.19255 D35 1.81534 -0.00130 0.00000 -0.02693 -0.02707 1.78827 D36 -1.54539 -0.00497 0.00000 -0.05815 -0.05830 -1.60368 D37 0.28753 -0.00073 0.00000 -0.00732 -0.00733 0.28020 D38 -2.11811 0.00158 0.00000 0.03254 0.03270 -2.08541 D39 -0.11089 0.00077 0.00000 0.00638 0.00630 -0.10459 D40 2.81157 -0.00290 0.00000 -0.02484 -0.02492 2.78664 D41 -1.63870 0.00134 0.00000 0.02599 0.02604 -1.61266 D42 1.39728 0.00327 0.00000 0.03927 0.03954 1.43682 D43 -2.87868 0.00246 0.00000 0.01310 0.01314 -2.86554 D44 0.04378 -0.00121 0.00000 -0.01811 -0.01809 0.02569 D45 1.87669 0.00303 0.00000 0.03271 0.03288 1.90957 D46 1.65322 -0.00109 0.00000 -0.01440 -0.01430 1.63893 D47 -2.93166 -0.00262 0.00000 -0.03411 -0.03416 -2.96582 D48 1.05626 -0.00072 0.00000 -0.03076 -0.03093 1.02532 D49 2.14253 -0.00156 0.00000 -0.02663 -0.02645 2.11608 Item Value Threshold Converged? Maximum Force 0.012147 0.000450 NO RMS Force 0.003221 0.000300 NO Maximum Displacement 0.108491 0.001800 NO RMS Displacement 0.021877 0.001200 NO Predicted change in Energy=-9.913944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061798 0.274790 0.341745 2 6 0 1.421085 0.033539 0.287896 3 6 0 0.472156 2.639299 0.267168 4 6 0 -0.402024 1.601308 0.301070 5 1 0 -0.646964 -0.528126 0.250126 6 1 0 -1.451445 1.789507 0.166131 7 6 0 2.012139 0.830937 -1.577133 8 1 0 3.029563 0.485961 -1.536108 9 1 0 1.299187 0.144003 -1.969915 10 6 0 1.746932 2.156070 -1.558215 11 1 0 2.537553 2.867804 -1.406001 12 1 0 0.816846 2.534593 -1.911723 13 1 0 0.142821 3.652389 0.136951 14 1 0 1.825494 -0.959227 0.262511 15 1 0 1.461849 2.526859 0.640491 16 1 0 2.083889 0.819644 0.563198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381580 0.000000 3 C 2.401012 2.773244 0.000000 4 C 1.405858 2.404538 1.357485 0.000000 5 H 1.074900 2.143296 3.359360 2.144080 0.000000 6 H 2.148281 3.368928 2.105373 1.074667 2.454723 7 C 2.791992 2.112705 3.007187 3.154252 3.500965 8 H 3.518316 2.473636 3.798552 4.049075 4.211395 9 H 2.625263 2.263795 3.451815 3.189864 3.027844 10 C 3.160496 2.831861 2.278287 2.895292 4.025635 11 H 3.988445 3.485519 2.667878 3.627563 4.941279 12 H 3.279470 3.385071 2.208471 2.693162 4.024497 13 H 3.384772 3.840941 1.073205 2.128550 4.255969 14 H 2.153996 1.072275 3.844598 3.394063 2.509791 15 H 2.668559 2.518458 1.063722 2.108524 3.732614 16 H 2.105887 1.064454 2.448768 2.619060 3.061381 6 7 8 9 10 6 H 0.000000 7 C 3.994275 0.000000 8 H 4.967522 1.075101 0.000000 9 H 3.851798 1.065108 1.816404 0.000000 10 C 3.652034 1.351544 2.105918 2.101996 0.000000 11 H 4.421133 2.110491 2.435606 3.044772 1.074623 12 H 3.165086 2.107872 3.038766 2.439459 1.064570 13 H 2.452114 3.793815 4.599856 4.252628 2.772315 14 H 4.278219 2.573677 2.602571 2.545160 3.609195 15 H 3.042365 2.845493 3.370545 3.538175 2.247902 16 H 3.687395 2.141564 2.326527 2.736587 2.529816 11 12 13 14 15 11 H 0.000000 12 H 1.824176 0.000000 13 H 2.954829 2.429165 0.000000 14 H 4.235224 4.236915 4.910617 0.000000 15 H 2.336988 2.632468 1.805604 3.525323 0.000000 16 H 2.877241 3.266755 3.460330 1.822515 1.818651 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 1.150431 0.931581 -0.232758 2 6 0 0.095542 1.373159 0.542472 3 6 0 0.710697 -1.329261 0.445541 4 6 0 1.429348 -0.445042 -0.292337 5 1 0 1.653950 1.595184 -0.912103 6 1 0 2.128359 -0.810747 -1.022101 7 6 0 -1.597276 0.442880 -0.313371 8 1 0 -2.328106 0.944922 0.294646 9 1 0 -1.291331 0.953214 -1.196780 10 6 0 -1.429572 -0.893635 -0.202584 11 1 0 -1.952290 -1.447311 0.555719 12 1 0 -0.970115 -1.455399 -0.981449 13 1 0 0.840097 -2.389584 0.341908 14 1 0 -0.192997 2.405134 0.581824 15 1 0 0.210032 -1.016159 1.330305 16 1 0 -0.252626 0.742653 1.326248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6414775 3.6154927 2.3740973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4908670086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.587352247 A.U. after 14 cycles Convg = 0.5615D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019829218 -0.006179277 0.002418210 2 6 -0.022424857 0.000169985 0.015819531 3 6 -0.004945487 0.002101584 0.011752992 4 6 0.001010207 0.004761243 0.003294545 5 1 0.002468985 -0.000261329 -0.000449925 6 1 0.000534811 -0.001093396 -0.001457704 7 6 0.000056011 -0.004434848 -0.018928982 8 1 -0.001429140 -0.001384624 0.003429665 9 1 0.003167121 0.000478103 -0.011734314 10 6 -0.004208267 0.009238015 -0.015086407 11 1 -0.002138822 0.000917807 0.001814731 12 1 0.005133769 0.001997469 -0.013641386 13 1 -0.000905055 -0.000509554 -0.001176799 14 1 -0.000995845 -0.000396193 0.000555359 15 1 0.000852514 0.004227913 0.008001088 16 1 0.003994835 -0.009632898 0.015389398 ------------------------------------------------------------------- Cartesian Forces: Max 0.022424857 RMS 0.007814897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019782691 RMS 0.003293440 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11225 -0.00144 0.00326 0.00695 0.00960 Eigenvalues --- 0.01149 0.01210 0.01374 0.01539 0.01983 Eigenvalues --- 0.02304 0.02392 0.02691 0.02881 0.04115 Eigenvalues --- 0.04648 0.04962 0.05497 0.05945 0.06318 Eigenvalues --- 0.06641 0.07484 0.07667 0.08936 0.10091 Eigenvalues --- 0.11146 0.13270 0.16600 0.19076 0.20629 Eigenvalues --- 0.24230 0.25475 0.28322 0.29573 0.30207 Eigenvalues --- 0.30343 0.30521 0.30815 0.32770 0.38781 Eigenvalues --- 0.40776 0.40966 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R2 R1 1 0.40815 0.37078 -0.25833 0.25227 -0.24382 R8 A18 A39 D36 A29 1 -0.24343 -0.24041 -0.17428 0.16968 -0.16878 RFO step: Lambda0=8.078900582D-04 Lambda=-2.63365634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02454949 RMS(Int)= 0.00044006 Iteration 2 RMS(Cart)= 0.00035392 RMS(Int)= 0.00020892 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00020892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 -0.01978 0.00000 -0.05536 -0.05550 2.55531 R2 2.65669 0.00569 0.00000 -0.00706 -0.00713 2.64955 R3 2.03127 -0.00139 0.00000 -0.00108 -0.00108 2.03018 R4 3.99243 0.00765 0.00000 0.07411 0.07394 4.06637 R5 4.27795 0.00949 0.00000 0.11328 0.11326 4.39121 R6 2.02631 -0.00002 0.00000 0.00091 0.00091 2.02722 R7 2.01153 -0.00001 0.00000 -0.00141 -0.00136 2.01017 R8 2.56528 -0.00131 0.00000 0.02827 0.02834 2.59362 R9 4.30534 0.00437 0.00000 -0.00386 -0.00414 4.30119 R10 4.17341 0.00944 0.00000 0.13296 0.13268 4.30608 R11 2.02806 -0.00006 0.00000 0.00060 0.00060 2.02866 R12 2.01014 0.00005 0.00000 0.01014 0.01041 2.02055 R13 2.03083 -0.00053 0.00000 -0.00054 -0.00054 2.03028 R14 2.03165 -0.00078 0.00000 -0.00085 -0.00085 2.03079 R15 2.01276 -0.00108 0.00000 0.00148 0.00149 2.01425 R16 2.55405 0.00840 0.00000 0.03922 0.03930 2.59335 R17 4.04697 0.00767 0.00000 0.08835 0.08851 4.13548 R18 2.03074 -0.00071 0.00000 -0.00088 -0.00088 2.02987 R19 2.01175 -0.00118 0.00000 0.00361 0.00408 2.01583 R20 4.24792 0.00760 0.00000 0.09029 0.09057 4.33849 R21 4.78066 0.01148 0.00000 0.12689 0.12686 4.90752 A1 2.08086 0.00364 0.00000 0.01185 0.01178 2.09264 A2 2.11178 -0.00391 0.00000 -0.01262 -0.01263 2.09915 A3 2.07694 0.00019 0.00000 -0.00087 -0.00084 2.07610 A4 1.81702 0.00023 0.00000 -0.00851 -0.00865 1.80837 A5 1.54817 0.00156 0.00000 0.00748 0.00726 1.55543 A6 2.13372 -0.00073 0.00000 -0.00598 -0.00599 2.12773 A7 2.06415 0.00070 0.00000 0.01469 0.01468 2.07883 A8 1.79572 0.00013 0.00000 0.00035 0.00033 1.79606 A9 1.61268 -0.00027 0.00000 -0.00882 -0.00868 1.60400 A10 1.82910 -0.00075 0.00000 0.00195 0.00181 1.83091 A11 2.04320 -0.00017 0.00000 -0.00902 -0.00898 2.03422 A12 1.79071 -0.00186 0.00000 -0.01038 -0.01045 1.78027 A13 1.65981 0.00113 0.00000 -0.00317 -0.00266 1.65715 A14 2.12613 0.00178 0.00000 -0.00657 -0.00683 2.11930 A15 2.10547 0.00068 0.00000 0.00759 0.00759 2.11306 A16 1.84909 0.00010 0.00000 -0.01272 -0.01311 1.83598 A17 1.54373 -0.00085 0.00000 -0.01966 -0.01960 1.52414 A18 1.76811 0.00007 0.00000 0.03886 0.03801 1.80612 A19 2.01294 -0.00258 0.00000 -0.00601 -0.00595 2.00700 A20 2.10569 0.00085 0.00000 0.00784 0.00797 2.11366 A21 2.08408 -0.00135 0.00000 -0.00419 -0.00430 2.07978 A22 2.08495 0.00045 0.00000 -0.00538 -0.00547 2.07948 A23 1.68098 -0.00154 0.00000 -0.03350 -0.03361 1.64737 A24 1.87843 -0.00079 0.00000 -0.00308 -0.00315 1.87527 A25 2.02705 -0.00190 0.00000 -0.00286 -0.00288 2.02417 A26 2.09413 0.00120 0.00000 0.00269 0.00242 2.09655 A27 1.49920 -0.00128 0.00000 -0.04462 -0.04444 1.45476 A28 2.10152 0.00085 0.00000 0.00464 0.00482 2.10634 A29 1.96881 0.00080 0.00000 0.01636 0.01617 1.98498 A30 1.90601 -0.00089 0.00000 -0.00331 -0.00330 1.90271 A31 1.72915 -0.00116 0.00000 -0.02805 -0.02829 1.70086 A32 1.06410 -0.00056 0.00000 -0.00468 -0.00486 1.05924 A33 2.10248 0.00138 0.00000 0.00350 0.00314 2.10562 A34 2.11228 0.00147 0.00000 -0.00327 -0.00333 2.10894 A35 1.77246 0.00137 0.00000 0.00318 0.00326 1.77572 A36 2.04240 -0.00318 0.00000 -0.00879 -0.00907 2.03333 A37 1.41569 -0.00205 0.00000 -0.03401 -0.03388 1.38181 A38 1.70430 0.00081 0.00000 -0.01038 -0.01049 1.69381 A39 1.72678 0.00146 0.00000 0.06329 0.06279 1.78957 A40 2.19280 0.00274 0.00000 0.05287 0.05290 2.24570 A41 0.77248 0.00201 0.00000 0.00821 0.00833 0.78081 A42 1.66123 0.00036 0.00000 -0.01622 -0.01641 1.64482 D1 -1.06730 -0.00001 0.00000 0.00517 0.00515 -1.06215 D2 -1.47711 0.00073 0.00000 0.00944 0.00940 -1.46771 D3 -3.08317 0.00006 0.00000 0.01515 0.01511 -3.06806 D4 0.37532 0.00083 0.00000 0.01775 0.01765 0.39297 D5 1.89601 -0.00046 0.00000 -0.00555 -0.00556 1.89046 D6 1.48620 0.00028 0.00000 -0.00127 -0.00130 1.48490 D7 -0.11985 -0.00039 0.00000 0.00444 0.00440 -0.11545 D8 -2.94455 0.00038 0.00000 0.00704 0.00694 -2.93761 D9 -0.04902 -0.00046 0.00000 -0.00278 -0.00294 -0.05196 D10 2.95245 -0.00079 0.00000 -0.01747 -0.01758 2.93487 D11 -3.01592 0.00041 0.00000 0.00897 0.00886 -3.00706 D12 -0.01445 0.00009 0.00000 -0.00573 -0.00578 -0.02023 D13 -3.03834 0.00020 0.00000 -0.02283 -0.02272 -3.06106 D14 1.07636 -0.00013 0.00000 -0.00933 -0.00946 1.06690 D15 -0.79628 -0.00046 0.00000 -0.03368 -0.03357 -0.82985 D16 -2.96477 -0.00079 0.00000 -0.02018 -0.02030 -2.98507 D17 -1.30149 0.00041 0.00000 0.00932 0.00918 -1.29231 D18 0.38506 0.00206 0.00000 0.02410 0.02377 0.40884 D19 2.14055 0.00125 0.00000 0.01151 0.01133 2.15189 D20 0.97270 0.00049 0.00000 0.01976 0.02011 0.99281 D21 -2.02870 0.00096 0.00000 0.03437 0.03466 -1.99404 D22 1.43854 0.00025 0.00000 0.01657 0.01619 1.45473 D23 -1.56285 0.00072 0.00000 0.03118 0.03073 -1.53212 D24 3.03275 0.00014 0.00000 -0.00932 -0.00919 3.02356 D25 0.03135 0.00061 0.00000 0.00529 0.00536 0.03671 D26 -0.41770 -0.00074 0.00000 -0.02976 -0.02978 -0.44748 D27 2.86409 -0.00027 0.00000 -0.01515 -0.01523 2.84885 D28 -0.71688 0.00327 0.00000 -0.00199 -0.00213 -0.71901 D29 -2.93030 0.00274 0.00000 0.01106 0.01094 -2.91936 D30 -1.29393 0.00423 0.00000 0.01384 0.01390 -1.28003 D31 -2.96373 0.00217 0.00000 0.01786 0.01773 -2.94600 D32 1.10603 0.00163 0.00000 0.03091 0.03080 1.13683 D33 2.74241 0.00312 0.00000 0.03369 0.03376 2.77616 D34 -0.19255 0.00038 0.00000 0.01518 0.01540 -0.17715 D35 1.78827 -0.00099 0.00000 -0.02233 -0.02246 1.76581 D36 -1.60368 -0.00298 0.00000 -0.06403 -0.06424 -1.66792 D37 0.28020 0.00039 0.00000 0.01512 0.01487 0.29507 D38 -2.08541 0.00227 0.00000 0.05848 0.05882 -2.02658 D39 -0.10459 0.00091 0.00000 0.02097 0.02097 -0.08362 D40 2.78664 -0.00109 0.00000 -0.02073 -0.02081 2.76583 D41 -1.61266 0.00228 0.00000 0.05842 0.05830 -1.55436 D42 1.43682 0.00223 0.00000 0.04558 0.04595 1.48278 D43 -2.86554 0.00087 0.00000 0.00807 0.00810 -2.85744 D44 0.02569 -0.00113 0.00000 -0.03363 -0.03369 -0.00800 D45 1.90957 0.00224 0.00000 0.04552 0.04543 1.95500 D46 1.63893 -0.00071 0.00000 -0.00713 -0.00672 1.63220 D47 -2.96582 -0.00253 0.00000 -0.03399 -0.03381 -2.99963 D48 1.02532 -0.00093 0.00000 -0.05269 -0.05327 0.97206 D49 2.11608 0.00045 0.00000 0.00170 0.00134 2.11742 Item Value Threshold Converged? Maximum Force 0.019783 0.000450 NO RMS Force 0.003293 0.000300 NO Maximum Displacement 0.125436 0.001800 NO RMS Displacement 0.024590 0.001200 NO Predicted change in Energy=-9.115819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077345 0.269751 0.355961 2 6 0 1.405287 0.019438 0.307061 3 6 0 0.487294 2.649450 0.274073 4 6 0 -0.386852 1.591918 0.308746 5 1 0 -0.629198 -0.533360 0.256016 6 1 0 -1.434520 1.773785 0.155098 7 6 0 2.003805 0.830273 -1.594174 8 1 0 3.018194 0.484317 -1.515428 9 1 0 1.306384 0.140591 -2.011399 10 6 0 1.731085 2.175063 -1.572151 11 1 0 2.514256 2.889768 -1.399933 12 1 0 0.820739 2.555047 -1.978101 13 1 0 0.142769 3.655957 0.130212 14 1 0 1.793039 -0.980242 0.273978 15 1 0 1.474297 2.562928 0.676060 16 1 0 2.086953 0.784666 0.592174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352212 0.000000 3 C 2.416140 2.785815 0.000000 4 C 1.402082 2.384211 1.372482 0.000000 5 H 1.074327 2.108867 3.373004 2.139700 0.000000 6 H 2.142009 3.341457 2.115257 1.074379 2.445740 7 C 2.797938 2.151830 3.016547 3.149039 3.495054 8 H 3.492381 2.477710 3.780948 4.018548 4.180568 9 H 2.670508 2.323730 3.491228 3.218148 3.056446 10 C 3.175324 2.878246 2.276094 2.891969 4.030965 11 H 3.985748 3.518868 2.639816 3.608383 4.933687 12 H 3.350083 3.463087 2.278681 2.759631 4.078217 13 H 3.394353 3.853504 1.073522 2.138370 4.261705 14 H 2.124338 1.072756 3.857413 3.371816 2.463180 15 H 2.704182 2.571043 1.069231 2.131116 3.766713 16 H 2.087931 1.063734 2.477401 2.617575 3.037707 6 7 8 9 10 6 H 0.000000 7 C 3.971428 0.000000 8 H 4.927479 1.074649 0.000000 9 H 3.856629 1.065896 1.815056 0.000000 10 C 3.628425 1.372341 2.125673 2.124238 0.000000 11 H 4.388209 2.130682 2.460383 3.064445 1.074159 12 H 3.201110 2.126473 3.054634 2.463038 1.066730 13 H 2.455816 3.797558 4.586447 4.277651 2.759318 14 H 4.244518 2.610053 2.616851 2.591534 3.656225 15 H 3.058654 2.904554 3.392176 3.621927 2.295829 16 H 3.683770 2.188403 2.323662 2.793334 2.596949 11 12 13 14 15 11 H 0.000000 12 H 1.820526 0.000000 13 H 2.924439 2.473183 0.000000 14 H 4.277745 4.302963 4.923251 0.000000 15 H 2.344800 2.733454 1.807105 3.580129 0.000000 16 H 2.929596 3.368064 3.498224 1.817287 1.882711 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 -1.201145 -0.865285 -0.236159 2 6 0 -0.217697 -1.375998 0.538748 3 6 0 -0.623957 1.378578 0.449161 4 6 0 -1.386732 0.522733 -0.305432 5 1 0 -1.726678 -1.495479 -0.929592 6 1 0 -2.034604 0.927236 -1.061031 7 6 0 1.577110 -0.541263 -0.305205 8 1 0 2.235757 -1.092425 0.340765 9 1 0 1.282506 -1.034979 -1.202750 10 6 0 1.487411 0.823695 -0.194913 11 1 0 2.012236 1.345736 0.583450 12 1 0 1.128596 1.415417 -1.006720 13 1 0 -0.686067 2.442844 0.322952 14 1 0 -0.004084 -2.426956 0.564489 15 1 0 -0.178954 1.057704 1.366912 16 1 0 0.161360 -0.793856 1.344327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672036 3.6073936 2.3591668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6951601895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.593989631 A.U. after 14 cycles Convg = 0.5448D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005523173 -0.002794538 0.001363353 2 6 0.006078329 -0.005664431 0.012015738 3 6 -0.009951542 -0.010099678 0.009944579 4 6 0.007210797 0.018993093 0.003440879 5 1 0.000404164 0.000174198 -0.000280301 6 1 0.000430830 -0.000395652 -0.001257798 7 6 -0.002110401 0.016325792 -0.013563069 8 1 -0.001117437 -0.000411091 0.002449435 9 1 0.001824170 0.001085909 -0.009055971 10 6 -0.001442528 -0.012094230 -0.013001778 11 1 -0.001024780 -0.000193075 0.001511847 12 1 0.004462420 0.000555591 -0.009739251 13 1 -0.001244252 -0.000806355 -0.000943009 14 1 -0.000139391 -0.000216934 0.000266654 15 1 -0.002282222 0.002225343 0.004842548 16 1 0.004425017 -0.006683941 0.012006145 ------------------------------------------------------------------- Cartesian Forces: Max 0.018993093 RMS 0.006785779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014428545 RMS 0.002755074 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11105 -0.00428 0.00442 0.00760 0.00957 Eigenvalues --- 0.01148 0.01232 0.01384 0.01535 0.01988 Eigenvalues --- 0.02297 0.02361 0.02686 0.02880 0.04161 Eigenvalues --- 0.04636 0.04951 0.05478 0.05939 0.06291 Eigenvalues --- 0.06602 0.07451 0.07609 0.08837 0.10152 Eigenvalues --- 0.11106 0.13906 0.16718 0.19071 0.21618 Eigenvalues --- 0.24527 0.25216 0.29520 0.29789 0.30217 Eigenvalues --- 0.30425 0.30769 0.32503 0.32738 0.39762 Eigenvalues --- 0.40778 0.40967 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 0.40967 0.38967 -0.26061 0.24970 -0.24675 R8 A18 A29 D27 A39 1 -0.23251 -0.23012 -0.16696 0.16382 -0.15857 RFO step: Lambda0=1.328188474D-03 Lambda=-2.01233763D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.02693906 RMS(Int)= 0.00071903 Iteration 2 RMS(Cart)= 0.00060582 RMS(Int)= 0.00034833 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55531 0.00646 0.00000 0.04166 0.04176 2.59707 R2 2.64955 0.00649 0.00000 0.01258 0.01234 2.66190 R3 2.03018 -0.00037 0.00000 0.00037 0.00037 2.03056 R4 4.06637 0.00663 0.00000 0.04574 0.04541 4.11178 R5 4.39121 0.00758 0.00000 0.10280 0.10268 4.49389 R6 2.02722 0.00014 0.00000 0.00011 0.00011 2.02732 R7 2.01017 -0.00186 0.00000 0.00494 0.00548 2.01565 R8 2.59362 -0.01443 0.00000 -0.04397 -0.04431 2.54931 R9 4.30119 0.00532 0.00000 -0.01811 -0.01814 4.28306 R10 4.30608 0.00662 0.00000 0.13345 0.13283 4.43891 R11 2.02866 -0.00023 0.00000 -0.00002 -0.00002 2.02864 R12 2.02055 -0.00106 0.00000 -0.00772 -0.00763 2.01293 R13 2.03028 -0.00031 0.00000 0.00179 0.00179 2.03207 R14 2.03079 -0.00074 0.00000 -0.00140 -0.00140 2.02940 R15 2.01425 -0.00081 0.00000 -0.00051 -0.00035 2.01390 R16 2.59335 -0.01114 0.00000 -0.01299 -0.01300 2.58035 R17 4.13548 0.00682 0.00000 0.09003 0.09051 4.22599 R18 2.02987 -0.00063 0.00000 -0.00055 -0.00055 2.02932 R19 2.01583 -0.00091 0.00000 -0.00468 -0.00411 2.01172 R20 4.33849 0.00511 0.00000 0.08053 0.08074 4.41923 R21 4.90752 0.00636 0.00000 0.12824 0.12830 5.03582 A1 2.09264 -0.00090 0.00000 0.00853 0.00875 2.10139 A2 2.09915 0.00032 0.00000 -0.00279 -0.00298 2.09616 A3 2.07610 0.00040 0.00000 -0.00706 -0.00711 2.06899 A4 1.80837 -0.00259 0.00000 -0.02652 -0.02668 1.78169 A5 1.55543 -0.00036 0.00000 -0.00313 -0.00326 1.55216 A6 2.12773 0.00158 0.00000 -0.00254 -0.00275 2.12498 A7 2.07883 -0.00078 0.00000 0.00644 0.00686 2.08570 A8 1.79606 0.00151 0.00000 0.01150 0.01137 1.80743 A9 1.60400 0.00079 0.00000 -0.00574 -0.00548 1.59852 A10 1.83091 -0.00019 0.00000 0.01560 0.01526 1.84617 A11 2.03422 -0.00080 0.00000 -0.00593 -0.00612 2.02810 A12 1.78027 0.00054 0.00000 -0.00210 -0.00257 1.77769 A13 1.65715 0.00079 0.00000 -0.01157 -0.01049 1.64666 A14 2.11930 -0.00147 0.00000 -0.01128 -0.01140 2.10789 A15 2.11306 0.00121 0.00000 -0.00466 -0.00510 2.10796 A16 1.83598 -0.00007 0.00000 -0.01659 -0.01667 1.81931 A17 1.52414 0.00000 0.00000 -0.00857 -0.00883 1.51531 A18 1.80612 -0.00071 0.00000 0.04603 0.04525 1.85136 A19 2.00700 0.00015 0.00000 0.00781 0.00785 2.01485 A20 2.11366 0.00189 0.00000 0.00276 0.00244 2.11611 A21 2.07978 -0.00132 0.00000 -0.00830 -0.00830 2.07148 A22 2.07948 -0.00079 0.00000 0.00228 0.00236 2.08184 A23 1.64737 -0.00244 0.00000 -0.03711 -0.03722 1.61015 A24 1.87527 0.00143 0.00000 0.00457 0.00451 1.87978 A25 2.02417 -0.00188 0.00000 0.00133 0.00134 2.02551 A26 2.09655 0.00123 0.00000 0.00362 0.00340 2.09995 A27 1.45476 -0.00244 0.00000 -0.05631 -0.05595 1.39881 A28 2.10634 0.00049 0.00000 -0.00509 -0.00491 2.10143 A29 1.98498 -0.00013 0.00000 0.02750 0.02704 2.01202 A30 1.90271 0.00148 0.00000 0.00866 0.00854 1.91125 A31 1.70086 -0.00114 0.00000 -0.03246 -0.03267 1.66819 A32 1.05924 0.00095 0.00000 0.00796 0.00776 1.06700 A33 2.10562 -0.00060 0.00000 -0.00394 -0.00444 2.10117 A34 2.10894 0.00105 0.00000 -0.01376 -0.01368 2.09526 A35 1.77572 0.00162 0.00000 -0.00365 -0.00339 1.77233 A36 2.03333 -0.00084 0.00000 0.00389 0.00289 2.03622 A37 1.38181 -0.00077 0.00000 -0.02230 -0.02235 1.35946 A38 1.69381 -0.00124 0.00000 -0.01812 -0.01803 1.67578 A39 1.78957 0.00009 0.00000 0.07412 0.07376 1.86333 A40 2.24570 0.00235 0.00000 0.06478 0.06472 2.31042 A41 0.78081 0.00123 0.00000 0.00348 0.00389 0.78470 A42 1.64482 -0.00241 0.00000 -0.04495 -0.04470 1.60013 D1 -1.06215 0.00171 0.00000 0.00830 0.00798 -1.05417 D2 -1.46771 0.00164 0.00000 0.00720 0.00731 -1.46041 D3 -3.06806 0.00093 0.00000 0.01593 0.01578 -3.05227 D4 0.39297 0.00110 0.00000 0.02437 0.02412 0.41710 D5 1.89046 0.00064 0.00000 -0.00052 -0.00084 1.88962 D6 1.48490 0.00057 0.00000 -0.00161 -0.00151 1.48338 D7 -0.11545 -0.00014 0.00000 0.00712 0.00696 -0.10848 D8 -2.93761 0.00002 0.00000 0.01556 0.01531 -2.92230 D9 -0.05196 0.00061 0.00000 0.00606 0.00560 -0.04636 D10 2.93487 -0.00102 0.00000 -0.01818 -0.01839 2.91648 D11 -3.00706 0.00168 0.00000 0.01432 0.01387 -2.99319 D12 -0.02023 0.00005 0.00000 -0.00992 -0.01012 -0.03035 D13 -3.06106 -0.00206 0.00000 -0.04489 -0.04461 -3.10567 D14 1.06690 -0.00278 0.00000 -0.03434 -0.03405 1.03285 D15 -0.82985 -0.00077 0.00000 -0.05488 -0.05498 -0.88483 D16 -2.98507 -0.00149 0.00000 -0.04433 -0.04442 -3.02949 D17 -1.29231 0.00033 0.00000 0.01644 0.01608 -1.27623 D18 0.40884 -0.00048 0.00000 0.02420 0.02379 0.43263 D19 2.15189 0.00006 0.00000 0.02397 0.02352 2.17541 D20 0.99281 -0.00084 0.00000 0.01398 0.01426 1.00707 D21 -1.99404 0.00084 0.00000 0.03913 0.03932 -1.95473 D22 1.45473 -0.00165 0.00000 0.00293 0.00251 1.45724 D23 -1.53212 0.00003 0.00000 0.02809 0.02756 -1.50456 D24 3.02356 -0.00130 0.00000 -0.01517 -0.01499 3.00856 D25 0.03671 0.00038 0.00000 0.00998 0.01006 0.04677 D26 -0.44748 -0.00169 0.00000 -0.04343 -0.04346 -0.49094 D27 2.84885 -0.00001 0.00000 -0.01827 -0.01841 2.83044 D28 -0.71901 -0.00113 0.00000 -0.03221 -0.03263 -0.75165 D29 -2.91936 -0.00047 0.00000 -0.01437 -0.01425 -2.93361 D30 -1.28003 -0.00118 0.00000 -0.01651 -0.01636 -1.29640 D31 -2.94600 0.00031 0.00000 -0.01035 -0.01076 -2.95676 D32 1.13683 0.00097 0.00000 0.00748 0.00762 1.14446 D33 2.77616 0.00026 0.00000 0.00535 0.00551 2.78167 D34 -0.17715 -0.00052 0.00000 0.01848 0.01874 -0.15841 D35 1.76581 -0.00123 0.00000 -0.01969 -0.01995 1.74586 D36 -1.66792 -0.00297 0.00000 -0.07485 -0.07506 -1.74298 D37 0.29507 -0.00117 0.00000 0.00913 0.00874 0.30381 D38 -2.02658 0.00096 0.00000 0.06017 0.06065 -1.96593 D39 -0.08362 0.00025 0.00000 0.02200 0.02196 -0.06166 D40 2.76583 -0.00149 0.00000 -0.03316 -0.03315 2.73268 D41 -1.55436 0.00031 0.00000 0.05082 0.05065 -1.50371 D42 1.48278 0.00186 0.00000 0.06033 0.06089 1.54367 D43 -2.85744 0.00114 0.00000 0.02216 0.02220 -2.83524 D44 -0.00800 -0.00059 0.00000 -0.03299 -0.03291 -0.04090 D45 1.95500 0.00120 0.00000 0.05099 0.05089 2.00589 D46 1.63220 -0.00082 0.00000 -0.00957 -0.00883 1.62337 D47 -2.99963 -0.00137 0.00000 -0.03623 -0.03579 -3.03543 D48 0.97206 -0.00068 0.00000 -0.07888 -0.08040 0.89166 D49 2.11742 -0.00232 0.00000 -0.02494 -0.02454 2.09288 Item Value Threshold Converged? Maximum Force 0.014429 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.124674 0.001800 NO RMS Displacement 0.026915 0.001200 NO Predicted change in Energy=-6.939817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078570 0.280380 0.365136 2 6 0 1.423200 -0.000049 0.319707 3 6 0 0.494239 2.645843 0.280451 4 6 0 -0.373537 1.613624 0.317651 5 1 0 -0.640829 -0.510007 0.253981 6 1 0 -1.418461 1.798454 0.143584 7 6 0 1.999195 0.840984 -1.602598 8 1 0 3.014997 0.511077 -1.490393 9 1 0 1.328165 0.145636 -2.051989 10 6 0 1.700552 2.173185 -1.579227 11 1 0 2.469512 2.899073 -1.392189 12 1 0 0.811137 2.528344 -2.044076 13 1 0 0.147542 3.649444 0.122293 14 1 0 1.788505 -1.007668 0.272990 15 1 0 1.462952 2.559471 0.714934 16 1 0 2.125137 0.741563 0.627936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374312 0.000000 3 C 2.403199 2.804506 0.000000 4 C 1.408614 2.414997 1.349036 0.000000 5 H 1.074524 2.127109 3.353874 2.141333 0.000000 6 H 2.143533 3.367591 2.096479 1.075327 2.438420 7 C 2.806252 2.175859 3.011359 3.148680 3.498827 8 H 3.481208 2.464047 3.747977 3.995848 4.177382 9 H 2.724360 2.378065 3.519481 3.265880 3.102306 10 C 3.161342 2.899279 2.266495 2.865852 4.005277 11 H 3.957568 3.525658 2.600683 3.557930 4.899584 12 H 3.375544 3.514948 2.348969 2.796055 4.076868 13 H 3.378508 3.871055 1.073511 2.110510 4.235552 14 H 2.142764 1.072813 3.875993 3.398175 2.479857 15 H 2.689448 2.590160 1.065195 2.103606 3.749676 16 H 2.114283 1.066635 2.531177 2.664609 3.058895 6 7 8 9 10 6 H 0.000000 7 C 3.955537 0.000000 8 H 4.897221 1.073910 0.000000 9 H 3.885396 1.065712 1.815031 0.000000 10 C 3.582841 1.365464 2.120910 2.114977 0.000000 11 H 4.322765 2.121603 2.451473 3.052773 1.073870 12 H 3.207757 2.110348 3.038573 2.438171 1.064557 13 H 2.424662 3.780385 4.546690 4.289293 2.736120 14 H 4.263297 2.641919 2.630664 2.635820 3.681884 15 H 3.034491 2.934571 3.386477 3.674320 2.338557 16 H 3.729438 2.236298 2.309176 2.858722 2.664842 11 12 13 14 15 11 H 0.000000 12 H 1.820056 0.000000 13 H 2.871977 2.527919 0.000000 14 H 4.301072 4.339058 4.940057 0.000000 15 H 2.359758 2.835131 1.808194 3.609125 0.000000 16 H 2.975626 3.472583 3.552791 1.816347 1.936711 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 1.194350 0.863562 -0.257236 2 6 0 0.211178 1.409799 0.532530 3 6 0 0.639424 -1.360949 0.463162 4 6 0 1.379610 -0.532108 -0.301720 5 1 0 1.705533 1.472664 -0.979933 6 1 0 2.003291 -0.945682 -1.073928 7 6 0 -1.589868 0.514972 -0.298060 8 1 0 -2.222710 1.057408 0.379108 9 1 0 -1.352781 1.007192 -1.213074 10 6 0 -1.467412 -0.840752 -0.190777 11 1 0 -1.957350 -1.369127 0.605450 12 1 0 -1.169332 -1.417497 -1.034456 13 1 0 0.699841 -2.425308 0.336997 14 1 0 -0.002418 2.461080 0.521942 15 1 0 0.240853 -1.032456 1.394759 16 1 0 -0.148623 0.864593 1.375740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5190200 3.6104426 2.3583671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3393832270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598563521 A.U. after 14 cycles Convg = 0.8897D-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 0.012977842 -0.003711820 0.002309168 2 6 -0.016808448 0.002355552 0.009646345 3 6 0.000894780 0.008948049 0.007727257 4 6 -0.005416574 -0.007231102 0.001733854 5 1 0.001380882 -0.000309588 -0.000290028 6 1 0.000639854 -0.001173901 -0.000936174 7 6 0.000388426 0.008954436 -0.009467802 8 1 -0.000675114 -0.000722909 0.001507189 9 1 0.001261181 -0.000424223 -0.006921793 10 6 0.001762039 -0.006531140 -0.011644840 11 1 -0.001309144 0.000523174 0.001105126 12 1 0.000954637 0.002678485 -0.006362725 13 1 0.000456084 0.000206332 -0.000359043 14 1 -0.000964990 -0.000398413 0.000040989 15 1 0.002370650 0.002389041 0.003170125 16 1 0.002087894 -0.005551973 0.008742350 ------------------------------------------------------------------- Cartesian Forces: Max 0.016808448 RMS 0.005379608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013930728 RMS 0.002258348 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 --- -0.11057 -0.00439 0.00562 0.00888 0.00994 Eigenvalues --- 0.01154 0.01231 0.01380 0.01533 0.01971 Eigenvalues --- 0.02292 0.02376 0.02712 0.02878 0.04159 Eigenvalues --- 0.04617 0.04946 0.05445 0.05917 0.06284 Eigenvalues --- 0.06543 0.07423 0.07552 0.08721 0.10222 Eigenvalues --- 0.11072 0.14413 0.16637 0.19079 0.22826 Eigenvalues --- 0.24912 0.25314 0.29428 0.29867 0.30209 Eigenvalues --- 0.30436 0.30717 0.32450 0.34549 0.40465 Eigenvalues --- 0.40777 0.40978 Eigenvectors required to have negative eigenvalues: R9 R4 R2 R1 R16 1 -0.41257 -0.38818 -0.25493 0.25054 0.24595 R8 A18 A29 D27 A39 1 0.24520 0.22718 0.16719 -0.16299 0.15496 RFO step: Lambda0=7.549528795D-04 Lambda=-1.40974444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.02972381 RMS(Int)= 0.00071939 Iteration 2 RMS(Cart)= 0.00058980 RMS(Int)= 0.00037453 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00037453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59707 -0.01393 0.00000 -0.03141 -0.03140 2.56568 R2 2.66190 0.00037 0.00000 -0.02287 -0.02293 2.63897 R3 2.03056 -0.00067 0.00000 0.00070 0.00070 2.03126 R4 4.11178 0.00638 0.00000 0.05863 0.05792 4.16970 R5 4.49389 0.00522 0.00000 0.09383 0.09400 4.58789 R6 2.02732 0.00004 0.00000 0.00108 0.00108 2.02840 R7 2.01565 0.00012 0.00000 0.00521 0.00574 2.02139 R8 2.54931 0.00899 0.00000 0.06372 0.06365 2.61295 R9 4.28306 0.00343 0.00000 -0.02606 -0.02608 4.25698 R10 4.43891 0.00537 0.00000 0.12129 0.12070 4.55961 R11 2.02864 0.00010 0.00000 0.00044 0.00044 2.02908 R12 2.01293 0.00087 0.00000 0.00707 0.00731 2.02024 R13 2.03207 -0.00067 0.00000 -0.00217 -0.00217 2.02990 R14 2.02940 -0.00026 0.00000 0.00023 0.00023 2.02963 R15 2.01390 0.00087 0.00000 0.00591 0.00610 2.02000 R16 2.58035 -0.00386 0.00000 -0.02309 -0.02284 2.55751 R17 4.22599 0.00439 0.00000 0.08470 0.08542 4.31141 R18 2.02932 -0.00039 0.00000 0.00037 0.00037 2.02969 R19 2.01172 0.00115 0.00000 0.01236 0.01291 2.02463 R20 4.41923 0.00384 0.00000 0.07570 0.07601 4.49524 R21 5.03582 0.00545 0.00000 0.14412 0.14355 5.17938 A1 2.10139 0.00204 0.00000 0.01335 0.01344 2.11483 A2 2.09616 -0.00219 0.00000 -0.01231 -0.01238 2.08379 A3 2.06899 0.00008 0.00000 -0.00223 -0.00228 2.06672 A4 1.78169 0.00092 0.00000 -0.00560 -0.00625 1.77544 A5 1.55216 0.00102 0.00000 0.02036 0.01991 1.57207 A6 2.12498 -0.00194 0.00000 -0.01312 -0.01312 2.11185 A7 2.08570 0.00271 0.00000 0.01849 0.01874 2.10444 A8 1.80743 0.00056 0.00000 0.00232 0.00231 1.80974 A9 1.59852 0.00011 0.00000 -0.02207 -0.02149 1.57703 A10 1.84617 -0.00104 0.00000 0.00773 0.00703 1.85320 A11 2.02810 -0.00090 0.00000 -0.00796 -0.00822 2.01988 A12 1.77769 -0.00164 0.00000 -0.01753 -0.01792 1.75977 A13 1.64666 0.00038 0.00000 -0.01903 -0.01817 1.62849 A14 2.10789 0.00186 0.00000 -0.00215 -0.00231 2.10558 A15 2.10796 0.00047 0.00000 -0.00051 -0.00051 2.10745 A16 1.81931 0.00020 0.00000 -0.00574 -0.00578 1.81353 A17 1.51531 -0.00058 0.00000 -0.00292 -0.00305 1.51226 A18 1.85136 -0.00056 0.00000 0.04573 0.04493 1.89629 A19 2.01485 -0.00202 0.00000 -0.00534 -0.00549 2.00936 A20 2.11611 -0.00081 0.00000 0.00071 0.00064 2.11675 A21 2.07148 -0.00053 0.00000 0.00339 0.00329 2.07477 A22 2.08184 0.00126 0.00000 -0.00760 -0.00765 2.07419 A23 1.61015 -0.00045 0.00000 -0.02633 -0.02629 1.58386 A24 1.87978 0.00086 0.00000 0.00904 0.00850 1.88828 A25 2.02551 -0.00099 0.00000 -0.00792 -0.00821 2.01730 A26 2.09995 0.00001 0.00000 0.00604 0.00605 2.10600 A27 1.39881 -0.00084 0.00000 -0.05060 -0.05011 1.34869 A28 2.10143 0.00092 0.00000 -0.00006 0.00022 2.10166 A29 2.01202 -0.00105 0.00000 0.01351 0.01251 2.02453 A30 1.91125 -0.00039 0.00000 0.00787 0.00711 1.91835 A31 1.66819 -0.00083 0.00000 -0.04574 -0.04588 1.62231 A32 1.06700 -0.00079 0.00000 -0.00240 -0.00228 1.06472 A33 2.10117 0.00049 0.00000 0.00249 0.00211 2.10329 A34 2.09526 0.00169 0.00000 0.00546 0.00565 2.10091 A35 1.77233 0.00086 0.00000 -0.00559 -0.00613 1.76619 A36 2.03622 -0.00222 0.00000 -0.01990 -0.02034 2.01588 A37 1.35946 -0.00158 0.00000 -0.03615 -0.03582 1.32364 A38 1.67578 0.00047 0.00000 0.00451 0.00463 1.68041 A39 1.86333 0.00023 0.00000 0.07078 0.07006 1.93339 A40 2.31042 0.00091 0.00000 0.04687 0.04651 2.35693 A41 0.78470 0.00084 0.00000 0.00501 0.00543 0.79013 A42 1.60013 -0.00029 0.00000 -0.04490 -0.04493 1.55520 D1 -1.05417 0.00063 0.00000 0.01428 0.01400 -1.04016 D2 -1.46041 0.00097 0.00000 0.00916 0.00943 -1.45098 D3 -3.05227 0.00020 0.00000 0.02245 0.02247 -3.02981 D4 0.41710 0.00079 0.00000 0.03303 0.03312 0.45021 D5 1.88962 0.00019 0.00000 0.00703 0.00670 1.89632 D6 1.48338 0.00053 0.00000 0.00190 0.00213 1.48551 D7 -0.10848 -0.00024 0.00000 0.01519 0.01516 -0.09332 D8 -2.92230 0.00036 0.00000 0.02578 0.02582 -2.89648 D9 -0.04636 0.00015 0.00000 0.00670 0.00661 -0.03975 D10 2.91648 -0.00020 0.00000 -0.01659 -0.01674 2.89973 D11 -2.99319 0.00084 0.00000 0.01501 0.01499 -2.97819 D12 -0.03035 0.00048 0.00000 -0.00828 -0.00836 -0.03870 D13 -3.10567 0.00102 0.00000 -0.04828 -0.04831 3.12921 D14 1.03285 0.00097 0.00000 -0.04641 -0.04629 0.98656 D15 -0.88483 -0.00048 0.00000 -0.06458 -0.06487 -0.94970 D16 -3.02949 -0.00053 0.00000 -0.06271 -0.06285 -3.09234 D17 -1.27623 -0.00125 0.00000 -0.00060 -0.00112 -1.27735 D18 0.43263 0.00033 0.00000 0.03538 0.03467 0.46729 D19 2.17541 -0.00045 0.00000 0.01072 0.01025 2.18566 D20 1.00707 -0.00017 0.00000 0.01529 0.01550 1.02257 D21 -1.95473 0.00037 0.00000 0.03761 0.03774 -1.91698 D22 1.45724 0.00013 0.00000 0.00860 0.00827 1.46551 D23 -1.50456 0.00066 0.00000 0.03091 0.03051 -1.47404 D24 3.00856 -0.00020 0.00000 -0.00625 -0.00617 3.00240 D25 0.04677 0.00033 0.00000 0.01606 0.01608 0.06284 D26 -0.49094 0.00039 0.00000 -0.03365 -0.03358 -0.52453 D27 2.83044 0.00093 0.00000 -0.01134 -0.01134 2.81911 D28 -0.75165 0.00207 0.00000 -0.04033 -0.04069 -0.79234 D29 -2.93361 0.00207 0.00000 -0.02311 -0.02314 -2.95675 D30 -1.29640 0.00302 0.00000 0.00687 0.00725 -1.28915 D31 -2.95676 0.00065 0.00000 -0.02712 -0.02747 -2.98423 D32 1.14446 0.00066 0.00000 -0.00989 -0.00992 1.13454 D33 2.78167 0.00160 0.00000 0.02009 0.02048 2.80215 D34 -0.15841 0.00120 0.00000 0.05689 0.05729 -0.10113 D35 1.74586 0.00012 0.00000 0.00493 0.00452 1.75038 D36 -1.74298 -0.00042 0.00000 -0.03862 -0.03913 -1.78212 D37 0.30381 0.00141 0.00000 0.04994 0.04949 0.35330 D38 -1.96593 0.00117 0.00000 0.08084 0.08159 -1.88434 D39 -0.06166 0.00010 0.00000 0.02888 0.02882 -0.03284 D40 2.73268 -0.00045 0.00000 -0.01467 -0.01483 2.71785 D41 -1.50371 0.00139 0.00000 0.07389 0.07379 -1.42992 D42 1.54367 0.00155 0.00000 0.08859 0.08936 1.63302 D43 -2.83524 0.00047 0.00000 0.03663 0.03659 -2.79866 D44 -0.04090 -0.00007 0.00000 -0.00692 -0.00706 -0.04797 D45 2.00589 0.00177 0.00000 0.08164 0.08156 2.08745 D46 1.62337 -0.00049 0.00000 0.00596 0.00654 1.62991 D47 -3.03543 -0.00175 0.00000 -0.04903 -0.04882 -3.08424 D48 0.89166 0.00043 0.00000 -0.07085 -0.07195 0.81971 D49 2.09288 0.00072 0.00000 0.00832 0.00815 2.10103 Item Value Threshold Converged? Maximum Force 0.013931 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.124237 0.001800 NO RMS Displacement 0.029768 0.001200 NO Predicted change in Energy=-5.224355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082669 0.279675 0.375352 2 6 0 1.407107 -0.015942 0.332704 3 6 0 0.524677 2.659478 0.283441 4 6 0 -0.364722 1.601714 0.328243 5 1 0 -0.637972 -0.508760 0.255172 6 1 0 -1.404880 1.790879 0.138117 7 6 0 1.999578 0.858567 -1.604534 8 1 0 3.016144 0.548517 -1.449581 9 1 0 1.368241 0.145190 -2.089440 10 6 0 1.669032 2.170916 -1.594428 11 1 0 2.414581 2.919541 -1.401208 12 1 0 0.794354 2.513236 -2.109819 13 1 0 0.175456 3.661527 0.119523 14 1 0 1.744755 -1.032673 0.266350 15 1 0 1.487764 2.583566 0.741262 16 1 0 2.134092 0.693923 0.667039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357698 0.000000 3 C 2.422247 2.817620 0.000000 4 C 1.396483 2.399210 1.382716 0.000000 5 H 1.074894 2.105048 3.374950 2.129344 0.000000 6 H 2.133733 3.348094 2.121031 1.074178 2.426971 7 C 2.815955 2.206508 2.997176 3.142898 3.504962 8 H 3.465246 2.466608 3.696881 3.962340 4.168523 9 H 2.783161 2.427809 3.558625 3.312071 3.154323 10 C 3.158065 2.926567 2.252695 2.856013 3.990483 11 H 3.944980 3.555069 2.545077 3.528767 4.880054 12 H 3.416338 3.569051 2.412842 2.849294 4.095999 13 H 3.392783 3.884095 1.073744 2.139670 4.251042 14 H 2.120535 1.073382 3.888555 3.375458 2.439672 15 H 2.723250 2.632654 1.069064 2.136896 3.783849 16 H 2.113059 1.069671 2.569196 2.680101 3.049659 6 7 8 9 10 6 H 0.000000 7 C 3.936543 0.000000 8 H 4.858981 1.074033 0.000000 9 H 3.919248 1.068937 1.813195 0.000000 10 C 3.548954 1.353375 2.113733 2.106913 0.000000 11 H 4.269857 2.112151 2.446624 3.043931 1.074065 12 H 3.226708 2.108508 3.038483 2.436679 1.071388 13 H 2.448904 3.762497 4.496935 4.320519 2.718514 14 H 4.231913 2.672439 2.657257 2.660615 3.705565 15 H 3.059334 2.956406 3.358149 3.738026 2.378778 16 H 3.742645 2.281501 2.297660 2.913043 2.740807 11 12 13 14 15 11 H 0.000000 12 H 1.814483 0.000000 13 H 2.806573 2.582939 0.000000 14 H 4.341591 4.372975 4.951744 0.000000 15 H 2.358400 2.935035 1.808511 3.656332 0.000000 16 H 3.051179 3.579908 3.597597 1.814736 1.998499 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 -1.256220 -0.771731 -0.264889 2 6 0 -0.347418 -1.400400 0.523906 3 6 0 -0.516061 1.411792 0.477858 4 6 0 -1.331557 0.621941 -0.311449 5 1 0 -1.796986 -1.338073 -1.001249 6 1 0 -1.895585 1.084893 -1.099742 7 6 0 1.555593 -0.619348 -0.274332 8 1 0 2.109084 -1.191013 0.447051 9 1 0 1.343755 -1.119211 -1.195141 10 6 0 1.520331 0.731753 -0.204264 11 1 0 2.021275 1.249721 0.592215 12 1 0 1.322875 1.314714 -1.081213 13 1 0 -0.490588 2.476900 0.344358 14 1 0 -0.222243 -2.465644 0.482250 15 1 0 -0.175514 1.065363 1.430178 16 1 0 0.035922 -0.921695 1.400313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4823600 3.6048206 2.3550302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9436932847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601167954 A.U. after 14 cycles Convg = 0.4627D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001487265 -0.005590131 0.001463766 2 6 0.002763953 -0.001595069 0.007502331 3 6 -0.016470173 -0.015991480 0.006502383 4 6 0.011926926 0.024666522 0.001310285 5 1 0.000482588 0.000159943 -0.000431437 6 1 0.000111343 -0.000256413 -0.000409588 7 6 0.003382460 -0.007558431 -0.008100307 8 1 -0.000588339 -0.000171814 0.000790060 9 1 0.001531090 0.000143929 -0.003679426 10 6 -0.003385151 0.010745323 -0.010124038 11 1 -0.000543535 0.000057105 0.000876646 12 1 0.002727750 0.000062078 -0.001680140 13 1 -0.000657692 -0.000492653 -0.000403038 14 1 0.000086836 -0.000094828 0.000126459 15 1 0.000193493 0.000641215 0.000903306 16 1 -0.000074285 -0.004725295 0.005352739 ------------------------------------------------------------------- Cartesian Forces: Max 0.024666522 RMS 0.006240669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020261542 RMS 0.002553816 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10949 -0.00844 0.00587 0.00926 0.01000 Eigenvalues --- 0.01146 0.01240 0.01391 0.01527 0.01964 Eigenvalues --- 0.02287 0.02377 0.02701 0.02871 0.04153 Eigenvalues --- 0.04597 0.04944 0.05415 0.05878 0.06280 Eigenvalues --- 0.06469 0.07400 0.07511 0.08640 0.10292 Eigenvalues --- 0.11051 0.14683 0.16987 0.19084 0.23365 Eigenvalues --- 0.24538 0.27643 0.29669 0.29937 0.30228 Eigenvalues --- 0.30506 0.30697 0.32274 0.35745 0.40588 Eigenvalues --- 0.40778 0.40988 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R16 R2 1 -0.41090 -0.39717 0.25833 0.25231 -0.25116 R8 A18 A29 D27 D26 1 0.22866 0.21896 0.16874 -0.16195 -0.14672 RFO step: Lambda0=7.863620943D-04 Lambda=-1.37126538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.03264750 RMS(Int)= 0.00095057 Iteration 2 RMS(Cart)= 0.00079720 RMS(Int)= 0.00042838 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00042838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56568 0.00231 0.00000 0.02659 0.02663 2.59231 R2 2.63897 0.00828 0.00000 0.00451 0.00413 2.64310 R3 2.03126 -0.00039 0.00000 -0.00072 -0.00072 2.03054 R4 4.16970 0.00274 0.00000 0.01507 0.01448 4.18417 R5 4.58789 0.00457 0.00000 0.09563 0.09587 4.68376 R6 2.02840 0.00011 0.00000 0.00052 0.00052 2.02891 R7 2.02139 -0.00280 0.00000 -0.00224 -0.00150 2.01989 R8 2.61295 -0.02026 0.00000 -0.06343 -0.06387 2.54909 R9 4.25698 0.00397 0.00000 -0.02773 -0.02745 4.22952 R10 4.55961 0.00259 0.00000 0.11027 0.10952 4.66913 R11 2.02908 -0.00018 0.00000 0.00031 0.00031 2.02939 R12 2.02024 0.00047 0.00000 0.00320 0.00312 2.02336 R13 2.02990 -0.00008 0.00000 0.00102 0.00102 2.03092 R14 2.02963 -0.00039 0.00000 -0.00192 -0.00192 2.02771 R15 2.02000 -0.00133 0.00000 0.00341 0.00398 2.02397 R16 2.55751 0.00856 0.00000 0.06814 0.06842 2.62593 R17 4.31141 0.00316 0.00000 0.09139 0.09116 4.40258 R18 2.02969 -0.00018 0.00000 -0.00140 -0.00140 2.02829 R19 2.02463 -0.00174 0.00000 -0.00296 -0.00231 2.02232 R20 4.49524 0.00173 0.00000 0.04953 0.04997 4.54521 R21 5.17938 0.00507 0.00000 0.16443 0.16445 5.34382 A1 2.11483 -0.00096 0.00000 0.00334 0.00351 2.11834 A2 2.08379 0.00014 0.00000 -0.00514 -0.00517 2.07862 A3 2.06672 0.00080 0.00000 0.00144 0.00127 2.06799 A4 1.77544 -0.00027 0.00000 -0.00877 -0.00888 1.76656 A5 1.57207 0.00126 0.00000 0.02315 0.02316 1.59522 A6 2.11185 0.00175 0.00000 -0.00572 -0.00610 2.10576 A7 2.10444 -0.00238 0.00000 0.00222 0.00273 2.10717 A8 1.80974 -0.00058 0.00000 0.00578 0.00557 1.81531 A9 1.57703 -0.00062 0.00000 -0.01894 -0.01813 1.55889 A10 1.85320 0.00001 0.00000 0.02921 0.02791 1.88111 A11 2.01988 0.00051 0.00000 -0.00788 -0.00864 2.01124 A12 1.75977 0.00208 0.00000 0.00270 0.00186 1.76164 A13 1.62849 0.00211 0.00000 -0.01008 -0.00959 1.61890 A14 2.10558 -0.00121 0.00000 -0.00734 -0.00736 2.09823 A15 2.10745 0.00113 0.00000 0.00658 0.00638 2.11383 A16 1.81353 -0.00070 0.00000 -0.01305 -0.01290 1.80063 A17 1.51226 -0.00044 0.00000 0.00227 0.00227 1.51452 A18 1.89629 -0.00184 0.00000 0.03193 0.03117 1.92746 A19 2.00936 -0.00002 0.00000 -0.00860 -0.00868 2.00068 A20 2.11675 0.00248 0.00000 0.00616 0.00581 2.12256 A21 2.07477 -0.00147 0.00000 -0.01682 -0.01669 2.05808 A22 2.07419 -0.00101 0.00000 0.00738 0.00742 2.08161 A23 1.58386 -0.00036 0.00000 -0.01829 -0.01863 1.56524 A24 1.88828 -0.00193 0.00000 -0.00752 -0.00815 1.88013 A25 2.01730 -0.00115 0.00000 0.00138 0.00121 2.01851 A26 2.10600 0.00114 0.00000 -0.00730 -0.00754 2.09847 A27 1.34869 0.00036 0.00000 -0.04577 -0.04520 1.30349 A28 2.10166 0.00027 0.00000 -0.00001 0.00026 2.10191 A29 2.02453 0.00040 0.00000 0.03284 0.03175 2.05628 A30 1.91835 -0.00030 0.00000 -0.00333 -0.00380 1.91455 A31 1.62231 0.00009 0.00000 -0.03572 -0.03600 1.58631 A32 1.06472 -0.00008 0.00000 -0.00553 -0.00576 1.05896 A33 2.10329 -0.00018 0.00000 -0.00483 -0.00528 2.09800 A34 2.10091 0.00067 0.00000 -0.00677 -0.00647 2.09444 A35 1.76619 -0.00006 0.00000 -0.02002 -0.02003 1.74616 A36 2.01588 -0.00036 0.00000 0.00029 -0.00018 2.01569 A37 1.32364 -0.00005 0.00000 -0.02486 -0.02482 1.29882 A38 1.68041 -0.00010 0.00000 -0.00051 -0.00064 1.67977 A39 1.93339 -0.00043 0.00000 0.07243 0.07217 2.00556 A40 2.35693 0.00014 0.00000 0.03736 0.03663 2.39356 A41 0.79013 0.00017 0.00000 -0.00426 -0.00413 0.78600 A42 1.55520 0.00062 0.00000 -0.05545 -0.05598 1.49922 D1 -1.04016 -0.00045 0.00000 -0.00621 -0.00644 -1.04660 D2 -1.45098 -0.00033 0.00000 -0.01236 -0.01130 -1.46228 D3 -3.02981 -0.00037 0.00000 -0.00414 -0.00390 -3.03371 D4 0.45021 -0.00002 0.00000 0.03701 0.03718 0.48739 D5 1.89632 -0.00044 0.00000 -0.00816 -0.00854 1.88778 D6 1.48551 -0.00033 0.00000 -0.01430 -0.01340 1.47211 D7 -0.09332 -0.00037 0.00000 -0.00608 -0.00600 -0.09932 D8 -2.89648 -0.00002 0.00000 0.03507 0.03508 -2.86141 D9 -0.03975 -0.00015 0.00000 0.01449 0.01468 -0.02508 D10 2.89973 -0.00022 0.00000 -0.00346 -0.00334 2.89639 D11 -2.97819 -0.00008 0.00000 0.01718 0.01751 -2.96069 D12 -0.03870 -0.00015 0.00000 -0.00078 -0.00051 -0.03922 D13 3.12921 -0.00179 0.00000 -0.07125 -0.07100 3.05821 D14 0.98656 -0.00243 0.00000 -0.05439 -0.05403 0.93253 D15 -0.94970 -0.00021 0.00000 -0.07910 -0.07942 -1.02912 D16 -3.09234 -0.00085 0.00000 -0.06224 -0.06245 3.12839 D17 -1.27735 0.00102 0.00000 0.00107 0.00093 -1.27641 D18 0.46729 0.00163 0.00000 0.04939 0.04940 0.51669 D19 2.18566 0.00109 0.00000 0.03987 0.03958 2.22524 D20 1.02257 0.00012 0.00000 0.01569 0.01579 1.03836 D21 -1.91698 0.00024 0.00000 0.03637 0.03677 -1.88022 D22 1.46551 -0.00051 0.00000 0.00150 0.00091 1.46642 D23 -1.47404 -0.00038 0.00000 0.02218 0.02189 -1.45216 D24 3.00240 0.00019 0.00000 -0.00210 -0.00231 3.00009 D25 0.06284 0.00031 0.00000 0.01859 0.01866 0.08151 D26 -0.52453 -0.00008 0.00000 -0.03244 -0.03250 -0.55702 D27 2.81911 0.00004 0.00000 -0.01176 -0.01152 2.80758 D28 -0.79234 -0.00058 0.00000 -0.05607 -0.05637 -0.84872 D29 -2.95675 -0.00033 0.00000 -0.03285 -0.03320 -2.98995 D30 -1.28915 -0.00048 0.00000 -0.01371 -0.01371 -1.30285 D31 -2.98423 0.00014 0.00000 -0.04373 -0.04382 -3.02805 D32 1.13454 0.00039 0.00000 -0.02051 -0.02064 1.11390 D33 2.80215 0.00023 0.00000 -0.00138 -0.00115 2.80100 D34 -0.10113 -0.00087 0.00000 0.04855 0.04844 -0.05269 D35 1.75038 -0.00107 0.00000 -0.00231 -0.00279 1.74758 D36 -1.78212 -0.00076 0.00000 -0.03583 -0.03654 -1.81866 D37 0.35330 -0.00096 0.00000 0.03840 0.03766 0.39096 D38 -1.88434 0.00036 0.00000 0.07992 0.08038 -1.80396 D39 -0.03284 0.00016 0.00000 0.02906 0.02915 -0.00369 D40 2.71785 0.00048 0.00000 -0.00446 -0.00460 2.71325 D41 -1.42992 0.00027 0.00000 0.06976 0.06960 -1.36032 D42 1.63302 -0.00021 0.00000 0.09802 0.09844 1.73146 D43 -2.79866 -0.00041 0.00000 0.04716 0.04720 -2.75145 D44 -0.04797 -0.00009 0.00000 0.01365 0.01346 -0.03451 D45 2.08745 -0.00030 0.00000 0.08787 0.08765 2.17510 D46 1.62991 -0.00097 0.00000 0.00460 0.00562 1.63553 D47 -3.08424 -0.00083 0.00000 -0.03676 -0.03618 -3.12043 D48 0.81971 -0.00018 0.00000 -0.08163 -0.08247 0.73724 D49 2.10103 -0.00097 0.00000 0.00367 0.00442 2.10546 Item Value Threshold Converged? Maximum Force 0.020262 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.132442 0.001800 NO RMS Displacement 0.032698 0.001200 NO Predicted change in Energy=-4.667590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080572 0.296404 0.376588 2 6 0 1.412399 -0.029652 0.334975 3 6 0 0.534884 2.650104 0.289922 4 6 0 -0.344471 1.628406 0.339393 5 1 0 -0.651559 -0.479036 0.245218 6 1 0 -1.383732 1.819706 0.143547 7 6 0 2.009587 0.845785 -1.609124 8 1 0 3.029233 0.577409 -1.409967 9 1 0 1.432940 0.115314 -2.139237 10 6 0 1.624476 2.180937 -1.607989 11 1 0 2.344496 2.950473 -1.404495 12 1 0 0.764656 2.490342 -2.164975 13 1 0 0.188502 3.654173 0.131368 14 1 0 1.722961 -1.055003 0.264674 15 1 0 1.493872 2.577992 0.760636 16 1 0 2.152064 0.645998 0.707660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371790 0.000000 3 C 2.398712 2.820134 0.000000 4 C 1.398669 2.415734 1.348918 0.000000 5 H 1.074514 2.114220 3.346814 2.131779 0.000000 6 H 2.125781 3.357845 2.095728 1.074716 2.414669 7 C 2.822405 2.214169 3.006109 3.154489 3.503631 8 H 3.459096 2.455097 3.661621 3.942935 4.171804 9 H 2.862004 2.478541 3.623876 3.404738 3.222424 10 C 3.142237 2.950727 2.238168 2.823888 3.961082 11 H 3.916847 3.574312 2.497192 3.466922 4.843493 12 H 3.426497 3.608281 2.470797 2.871403 4.078223 13 H 3.368442 3.887152 1.073906 2.105010 4.219251 14 H 2.129851 1.073655 3.891014 3.388295 2.443453 15 H 2.711191 2.643414 1.070714 2.111555 3.770139 16 H 2.126712 1.068878 2.608873 2.708031 3.056118 6 7 8 9 10 6 H 0.000000 7 C 3.941445 0.000000 8 H 4.840555 1.073018 0.000000 9 H 4.006207 1.071041 1.814805 0.000000 10 C 3.499669 1.389584 2.140994 2.141427 0.000000 11 H 4.192225 2.140969 2.469884 3.067394 1.073324 12 H 3.224065 2.136210 3.059030 2.467392 1.070167 13 H 2.416058 3.772626 4.462281 4.384951 2.694033 14 H 4.234403 2.684449 2.678720 2.689339 3.740037 15 H 3.039145 2.980314 3.327340 3.804965 2.405223 16 H 3.767979 2.329743 2.293137 2.983888 2.827829 11 12 13 14 15 11 H 0.000000 12 H 1.812718 0.000000 13 H 2.739048 2.638115 0.000000 14 H 4.383636 4.403523 4.954662 0.000000 15 H 2.355864 3.016396 1.805031 3.673842 0.000000 16 H 3.131905 3.684907 3.638242 1.809357 2.041721 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 1.231369 0.787193 -0.288697 2 6 0 0.319392 1.429158 0.510044 3 6 0 0.559025 -1.380684 0.487241 4 6 0 1.332259 -0.607761 -0.302873 5 1 0 1.743255 1.345819 -1.050596 6 1 0 1.889832 -1.063882 -1.100419 7 6 0 -1.584137 0.593425 -0.251975 8 1 0 -2.116074 1.119398 0.517288 9 1 0 -1.468636 1.118857 -1.178101 10 6 0 -1.484134 -0.791965 -0.211547 11 1 0 -1.935705 -1.342776 0.591394 12 1 0 -1.322067 -1.343351 -1.114301 13 1 0 0.560485 -2.447889 0.367470 14 1 0 0.183061 2.491839 0.440342 15 1 0 0.237160 -1.040133 1.449976 16 1 0 -0.013950 0.985918 1.423784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4368700 3.6169952 2.3527771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5261183332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602192081 A.U. after 14 cycles Convg = 0.4824D-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 0.007618527 -0.005668445 0.002992188 2 6 -0.009184620 0.001968347 0.002764180 3 6 0.007913203 0.013413741 0.003068021 4 6 -0.010563681 -0.011253228 0.000249147 5 1 0.000404612 0.000101404 -0.000491182 6 1 -0.000052724 0.000125422 -0.000017172 7 6 -0.005809379 0.020923740 -0.001929524 8 1 0.000365224 0.000666322 -0.000809355 9 1 0.000785040 0.001517756 -0.001239877 10 6 0.006931103 -0.019404127 -0.005602152 11 1 0.000622674 -0.000602942 -0.000175561 12 1 0.000392804 -0.000259473 -0.000597644 13 1 0.000304827 0.000414801 -0.000340154 14 1 -0.000374081 -0.000145842 -0.000444113 15 1 0.000463633 0.000076425 -0.000945358 16 1 0.000182838 -0.001873901 0.003518557 ------------------------------------------------------------------- Cartesian Forces: Max 0.020923740 RMS 0.005848308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018322087 RMS 0.002616397 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10832 -0.00783 0.00564 0.00924 0.01040 Eigenvalues --- 0.01150 0.01249 0.01384 0.01523 0.01956 Eigenvalues --- 0.02278 0.02347 0.02707 0.02898 0.04141 Eigenvalues --- 0.04584 0.04931 0.05421 0.05834 0.06246 Eigenvalues --- 0.06423 0.07333 0.07452 0.08575 0.10297 Eigenvalues --- 0.11157 0.14667 0.17248 0.19235 0.23309 Eigenvalues --- 0.24200 0.28521 0.29789 0.30156 0.30372 Eigenvalues --- 0.30606 0.32072 0.32481 0.38330 0.40532 Eigenvalues --- 0.40816 0.40993 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R8 1 -0.41116 -0.39745 0.25429 -0.25245 0.24270 R16 A18 A29 D27 R10 1 0.23515 0.21441 0.16827 -0.16148 -0.15949 RFO step: Lambda0=5.220892919D-04 Lambda=-1.01120363D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.03748974 RMS(Int)= 0.00127202 Iteration 2 RMS(Cart)= 0.00111934 RMS(Int)= 0.00056585 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00056585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59231 -0.00733 0.00000 -0.00766 -0.00744 2.58487 R2 2.64310 0.00093 0.00000 -0.00100 -0.00081 2.64229 R3 2.03054 -0.00029 0.00000 -0.00010 -0.00010 2.03044 R4 4.18417 0.00481 0.00000 0.00426 0.00342 4.18759 R5 4.68376 0.00058 0.00000 0.06964 0.07003 4.75379 R6 2.02891 0.00006 0.00000 0.00077 0.00077 2.02969 R7 2.01989 0.00024 0.00000 0.00752 0.00852 2.02841 R8 2.54909 0.01459 0.00000 0.06225 0.06223 2.61132 R9 4.22952 0.00188 0.00000 -0.04004 -0.04012 4.18941 R10 4.66913 0.00157 0.00000 0.09929 0.09896 4.76809 R11 2.02939 0.00034 0.00000 0.00027 0.00027 2.02966 R12 2.02336 -0.00059 0.00000 -0.00448 -0.00447 2.01888 R13 2.03092 0.00008 0.00000 0.00020 0.00020 2.03112 R14 2.02771 0.00003 0.00000 0.00057 0.00057 2.02828 R15 2.02397 -0.00009 0.00000 -0.00124 -0.00125 2.02272 R16 2.62593 -0.01832 0.00000 -0.05292 -0.05306 2.57287 R17 4.40258 0.00220 0.00000 0.10464 0.10583 4.50840 R18 2.02829 -0.00005 0.00000 -0.00009 -0.00009 2.02819 R19 2.02232 -0.00034 0.00000 -0.00354 -0.00296 2.01937 R20 4.54521 0.00051 0.00000 0.02189 0.02227 4.56749 R21 5.34382 -0.00005 0.00000 0.17352 0.17217 5.51600 A1 2.11834 0.00007 0.00000 0.00721 0.00695 2.12529 A2 2.07862 -0.00011 0.00000 -0.00243 -0.00244 2.07617 A3 2.06799 -0.00017 0.00000 -0.00859 -0.00856 2.05942 A4 1.76656 0.00024 0.00000 -0.00125 -0.00225 1.76431 A5 1.59522 -0.00041 0.00000 0.02500 0.02429 1.61952 A6 2.10576 -0.00219 0.00000 -0.01639 -0.01643 2.08932 A7 2.10717 0.00365 0.00000 0.00260 0.00222 2.10939 A8 1.81531 0.00134 0.00000 0.00405 0.00375 1.81906 A9 1.55889 0.00123 0.00000 -0.01805 -0.01745 1.54144 A10 1.88111 -0.00133 0.00000 0.03898 0.03864 1.91975 A11 2.01124 -0.00144 0.00000 -0.00431 -0.00525 2.00598 A12 1.76164 -0.00129 0.00000 -0.01439 -0.01491 1.74673 A13 1.61890 -0.00066 0.00000 -0.02896 -0.02761 1.59129 A14 2.09823 0.00111 0.00000 -0.00101 -0.00075 2.09748 A15 2.11383 -0.00032 0.00000 -0.00764 -0.00771 2.10612 A16 1.80063 0.00035 0.00000 0.00462 0.00473 1.80536 A17 1.51452 0.00040 0.00000 0.02531 0.02507 1.53959 A18 1.92746 -0.00081 0.00000 0.02677 0.02556 1.95302 A19 2.00068 -0.00025 0.00000 0.00066 0.00018 2.00086 A20 2.12256 -0.00250 0.00000 -0.00870 -0.00919 2.11336 A21 2.05808 0.00135 0.00000 0.01507 0.01513 2.07321 A22 2.08161 0.00093 0.00000 -0.01033 -0.01012 2.07149 A23 1.56524 -0.00004 0.00000 -0.00655 -0.00648 1.55876 A24 1.88013 0.00352 0.00000 0.02192 0.02135 1.90149 A25 2.01851 0.00048 0.00000 0.00821 0.00742 2.02593 A26 2.09847 -0.00136 0.00000 -0.00543 -0.00568 2.09278 A27 1.30349 -0.00081 0.00000 -0.03233 -0.03116 1.27233 A28 2.10191 0.00031 0.00000 -0.02191 -0.02238 2.07953 A29 2.05628 -0.00248 0.00000 0.02434 0.02364 2.07992 A30 1.91455 0.00043 0.00000 0.00341 0.00160 1.91615 A31 1.58631 -0.00026 0.00000 -0.03356 -0.03347 1.55284 A32 1.05896 -0.00021 0.00000 -0.00707 -0.00666 1.05230 A33 2.09800 -0.00059 0.00000 -0.00592 -0.00637 2.09163 A34 2.09444 0.00050 0.00000 -0.01421 -0.01360 2.08083 A35 1.74616 0.00047 0.00000 -0.02291 -0.02406 1.72210 A36 2.01569 0.00001 0.00000 0.00283 0.00175 2.01744 A37 1.29882 -0.00033 0.00000 -0.01353 -0.01301 1.28581 A38 1.67977 0.00008 0.00000 0.02310 0.02321 1.70298 A39 2.00556 -0.00027 0.00000 0.07799 0.07812 2.08368 A40 2.39356 -0.00030 0.00000 0.01636 0.01506 2.40863 A41 0.78600 0.00026 0.00000 -0.00551 -0.00472 0.78127 A42 1.49922 -0.00100 0.00000 -0.08083 -0.08043 1.41879 D1 -1.04660 0.00186 0.00000 0.01622 0.01577 -1.03083 D2 -1.46228 0.00220 0.00000 0.01331 0.01380 -1.44847 D3 -3.03371 0.00106 0.00000 0.01989 0.02045 -3.01326 D4 0.48739 0.00131 0.00000 0.07673 0.07710 0.56449 D5 1.88778 0.00071 0.00000 -0.00620 -0.00693 1.88085 D6 1.47211 0.00104 0.00000 -0.00911 -0.00890 1.46321 D7 -0.09932 -0.00009 0.00000 -0.00253 -0.00225 -0.10158 D8 -2.86141 0.00015 0.00000 0.05431 0.05440 -2.80701 D9 -0.02508 0.00070 0.00000 0.01787 0.01766 -0.00742 D10 2.89639 -0.00025 0.00000 -0.00391 -0.00429 2.89210 D11 -2.96069 0.00184 0.00000 0.03946 0.03947 -2.92121 D12 -0.03922 0.00090 0.00000 0.01769 0.01752 -0.02170 D13 3.05821 0.00117 0.00000 -0.06638 -0.06630 2.99191 D14 0.93253 0.00196 0.00000 -0.06235 -0.06187 0.87066 D15 -1.02912 -0.00061 0.00000 -0.08349 -0.08403 -1.11315 D16 3.12839 0.00019 0.00000 -0.07945 -0.07960 3.04879 D17 -1.27641 -0.00295 0.00000 -0.03903 -0.03848 -1.31489 D18 0.51669 -0.00268 0.00000 0.02006 0.02069 0.53738 D19 2.22524 -0.00249 0.00000 0.01751 0.01805 2.24329 D20 1.03836 -0.00104 0.00000 0.00237 0.00257 1.04093 D21 -1.88022 -0.00013 0.00000 0.02131 0.02140 -1.85882 D22 1.46642 -0.00114 0.00000 -0.01500 -0.01537 1.45105 D23 -1.45216 -0.00023 0.00000 0.00395 0.00347 -1.44869 D24 3.00009 -0.00103 0.00000 -0.00256 -0.00242 2.99767 D25 0.08151 -0.00011 0.00000 0.01639 0.01641 0.09792 D26 -0.55702 0.00042 0.00000 -0.02485 -0.02489 -0.58192 D27 2.80758 0.00133 0.00000 -0.00591 -0.00606 2.80152 D28 -0.84872 0.00043 0.00000 -0.06414 -0.06433 -0.91304 D29 -2.98995 0.00108 0.00000 -0.04392 -0.04361 -3.03357 D30 -1.30285 0.00133 0.00000 0.00187 0.00281 -1.30004 D31 -3.02805 -0.00038 0.00000 -0.05883 -0.05914 -3.08719 D32 1.11390 0.00026 0.00000 -0.03861 -0.03843 1.07548 D33 2.80100 0.00051 0.00000 0.00718 0.00800 2.80900 D34 -0.05269 0.00134 0.00000 0.07699 0.07750 0.02481 D35 1.74758 0.00102 0.00000 0.03398 0.03348 1.78106 D36 -1.81866 0.00080 0.00000 -0.01186 -0.01200 -1.83066 D37 0.39096 0.00117 0.00000 0.06274 0.06209 0.45305 D38 -1.80396 -0.00032 0.00000 0.07316 0.07416 -1.72980 D39 -0.00369 -0.00064 0.00000 0.03015 0.03015 0.02645 D40 2.71325 -0.00085 0.00000 -0.01569 -0.01533 2.69792 D41 -1.36032 -0.00049 0.00000 0.05891 0.05876 -1.30156 D42 1.73146 0.00127 0.00000 0.12745 0.12805 1.85952 D43 -2.75145 0.00095 0.00000 0.08444 0.08404 -2.66742 D44 -0.03451 0.00074 0.00000 0.03859 0.03856 0.00405 D45 2.17510 0.00110 0.00000 0.11320 0.11265 2.28775 D46 1.63553 0.00044 0.00000 0.04223 0.04283 1.67836 D47 -3.12043 0.00007 0.00000 -0.01057 -0.01046 -3.13089 D48 0.73724 0.00033 0.00000 -0.08014 -0.08128 0.65596 D49 2.10546 0.00051 0.00000 0.04241 0.04271 2.14817 Item Value Threshold Converged? Maximum Force 0.018322 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.134974 0.001800 NO RMS Displacement 0.037580 0.001200 NO Predicted change in Energy=-3.519763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079934 0.293269 0.381425 2 6 0 1.404859 -0.043573 0.335249 3 6 0 0.569672 2.662069 0.287594 4 6 0 -0.342240 1.625971 0.354092 5 1 0 -0.657269 -0.472637 0.225249 6 1 0 -1.377954 1.836903 0.159037 7 6 0 2.010067 0.870463 -1.590581 8 1 0 3.034402 0.648834 -1.358996 9 1 0 1.490052 0.137774 -2.172357 10 6 0 1.584987 2.163595 -1.619098 11 1 0 2.281427 2.958919 -1.433765 12 1 0 0.738657 2.421460 -2.218383 13 1 0 0.231518 3.669902 0.134286 14 1 0 1.688850 -1.074901 0.238686 15 1 0 1.523809 2.579537 0.761067 16 1 0 2.150106 0.591768 0.774687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367853 0.000000 3 C 2.420715 2.832015 0.000000 4 C 1.398239 2.416626 1.381849 0.000000 5 H 1.074463 2.109163 3.366847 2.126029 0.000000 6 H 2.134877 3.363226 2.119121 1.074822 2.420278 7 C 2.819109 2.215979 2.968524 3.144185 3.495117 8 H 3.447372 2.450572 3.583193 3.910394 4.170847 9 H 2.921372 2.515598 3.642873 3.457596 3.275989 10 C 3.124964 2.953559 2.216939 2.810111 3.921613 11 H 3.904764 3.593430 2.445670 3.443373 4.812883 12 H 3.423757 3.611267 2.523167 2.901512 4.036799 13 H 3.389057 3.899617 1.074047 2.134284 4.237788 14 H 2.116807 1.074064 3.901269 3.381324 2.422226 15 H 2.730554 2.660108 1.068347 2.134726 3.789455 16 H 2.128232 1.073386 2.649751 2.730982 3.052245 6 7 8 9 10 6 H 0.000000 7 C 3.933682 0.000000 8 H 4.815062 1.073319 0.000000 9 H 4.067910 1.070379 1.818723 0.000000 10 C 3.470953 1.361505 2.112572 2.102155 0.000000 11 H 4.145722 2.111842 2.430855 3.021697 1.073275 12 H 3.236337 2.101478 3.025094 2.404565 1.068602 13 H 2.439447 3.738350 4.383253 4.402322 2.678656 14 H 4.229684 2.689580 2.708203 2.706146 3.734971 15 H 3.055188 2.947479 3.241014 3.816847 2.417010 16 H 3.791648 2.385744 2.310376 3.053989 2.918940 11 12 13 14 15 11 H 0.000000 12 H 1.812354 0.000000 13 H 2.677015 2.711245 0.000000 14 H 4.406807 4.377738 4.964662 0.000000 15 H 2.352702 3.085219 1.803265 3.695272 0.000000 16 H 3.240048 3.781326 3.683206 1.810481 2.084145 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 1.274245 0.717642 -0.298319 2 6 0 0.411084 1.419612 0.497426 3 6 0 0.452208 -1.412088 0.506894 4 6 0 1.298982 -0.680367 -0.303701 5 1 0 1.795110 1.234332 -1.083305 6 1 0 1.817093 -1.185800 -1.098272 7 6 0 -1.543252 0.661572 -0.221258 8 1 0 -2.025553 1.175055 0.588517 9 1 0 -1.480052 1.196305 -1.146341 10 6 0 -1.510306 -0.699426 -0.238405 11 1 0 -1.988112 -1.255135 0.545691 12 1 0 -1.418284 -1.207307 -1.174086 13 1 0 0.388334 -2.478663 0.397739 14 1 0 0.336091 2.485719 0.390625 15 1 0 0.165861 -1.044791 1.468384 16 1 0 0.111742 1.038610 1.455231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4235062 3.6302047 2.3637607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5595461853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602478018 A.U. after 13 cycles Convg = 0.5350D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002839825 0.002108858 0.000893170 2 6 -0.001022507 0.000716919 0.002553630 3 6 -0.012191355 -0.010382272 -0.000226415 4 6 0.010077013 0.008725622 -0.000010857 5 1 0.000208189 -0.000268256 -0.000255447 6 1 0.000329949 -0.000765074 0.000524652 7 6 0.004699236 -0.008868723 -0.000267247 8 1 0.000191538 -0.000983029 -0.001671868 9 1 0.000778825 -0.002658989 0.001642697 10 6 0.001245563 0.011378623 -0.000951169 11 1 -0.000205953 0.000878515 -0.000615329 12 1 -0.002286829 0.002461235 0.000758728 13 1 -0.000678366 -0.000209084 -0.000270441 14 1 0.000766604 0.000151444 -0.000583487 15 1 0.002277335 -0.000636747 -0.000467229 16 1 -0.001349416 -0.001649043 -0.001053389 ------------------------------------------------------------------- Cartesian Forces: Max 0.012191355 RMS 0.003898851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011640093 RMS 0.001826418 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10817 -0.00426 0.00585 0.00956 0.01128 Eigenvalues --- 0.01187 0.01334 0.01429 0.01529 0.01928 Eigenvalues --- 0.02278 0.02371 0.02691 0.02898 0.04140 Eigenvalues --- 0.04565 0.04915 0.05410 0.05775 0.06217 Eigenvalues --- 0.06372 0.07208 0.07431 0.08501 0.10248 Eigenvalues --- 0.11164 0.14718 0.17363 0.19409 0.23078 Eigenvalues --- 0.23866 0.28327 0.29750 0.30158 0.30369 Eigenvalues --- 0.30533 0.31883 0.33604 0.40366 0.40507 Eigenvalues --- 0.40961 0.41262 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 -0.41231 -0.39609 0.25612 -0.25524 0.23860 R8 A18 A29 D27 R10 1 0.23532 0.21136 0.17072 -0.16175 -0.15690 RFO step: Lambda0=5.484818354D-05 Lambda=-4.60633514D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.05995220 RMS(Int)= 0.00319358 Iteration 2 RMS(Cart)= 0.00307660 RMS(Int)= 0.00154014 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00154013 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58487 0.00069 0.00000 0.00256 0.00253 2.58739 R2 2.64229 -0.00112 0.00000 -0.03634 -0.03669 2.60560 R3 2.03044 0.00009 0.00000 0.00159 0.00159 2.03203 R4 4.18759 0.00042 0.00000 0.01105 0.00748 4.19508 R5 4.75379 0.00028 0.00000 -0.03594 -0.03327 4.72052 R6 2.02969 0.00011 0.00000 0.00113 0.00113 2.03081 R7 2.02841 -0.00187 0.00000 0.00486 0.00626 2.03467 R8 2.61132 -0.01164 0.00000 -0.04018 -0.04050 2.57082 R9 4.18941 0.00092 0.00000 -0.07609 -0.07744 4.11197 R10 4.76809 -0.00016 0.00000 0.03501 0.03560 4.80369 R11 2.02966 0.00006 0.00000 0.00140 0.00140 2.03105 R12 2.01888 0.00249 0.00000 0.01068 0.01089 2.02977 R13 2.03112 -0.00056 0.00000 -0.00199 -0.00199 2.02913 R14 2.02828 0.00003 0.00000 0.00182 0.00182 2.03010 R15 2.02272 0.00004 0.00000 0.00968 0.01131 2.03404 R16 2.57287 0.01116 0.00000 0.04567 0.04699 2.61986 R17 4.50840 -0.00066 0.00000 0.03460 0.03429 4.54269 R18 2.02819 0.00041 0.00000 0.00201 0.00201 2.03021 R19 2.01937 0.00205 0.00000 0.02096 0.02140 2.04076 R20 4.56749 -0.00086 0.00000 -0.05772 -0.05720 4.51029 R21 5.51600 0.00185 0.00000 0.15755 0.15668 5.67267 A1 2.12529 -0.00055 0.00000 -0.00257 -0.00233 2.12295 A2 2.07617 -0.00007 0.00000 -0.00824 -0.00811 2.06807 A3 2.05942 0.00071 0.00000 0.00881 0.00821 2.06763 A4 1.76431 0.00115 0.00000 0.02708 0.02473 1.78903 A5 1.61952 0.00201 0.00000 0.08673 0.08708 1.70660 A6 2.08932 0.00113 0.00000 -0.00135 -0.00155 2.08778 A7 2.10939 -0.00145 0.00000 0.01373 0.01535 2.12474 A8 1.81906 -0.00120 0.00000 -0.01354 -0.01301 1.80605 A9 1.54144 -0.00149 0.00000 -0.06798 -0.06563 1.47581 A10 1.91975 -0.00028 0.00000 0.00029 -0.00646 1.91329 A11 2.00598 0.00028 0.00000 -0.02361 -0.02523 1.98075 A12 1.74673 0.00222 0.00000 0.01522 0.01255 1.75928 A13 1.59129 0.00223 0.00000 -0.01598 -0.01771 1.57358 A14 2.09748 -0.00062 0.00000 -0.00872 -0.00870 2.08878 A15 2.10612 0.00063 0.00000 0.01049 0.01163 2.11776 A16 1.80536 -0.00052 0.00000 0.00542 0.00615 1.81150 A17 1.53959 -0.00112 0.00000 0.03024 0.03176 1.57136 A18 1.95302 -0.00107 0.00000 0.00892 0.00803 1.96104 A19 2.00086 -0.00014 0.00000 -0.01166 -0.01253 1.98834 A20 2.11336 0.00234 0.00000 0.00286 0.00266 2.11603 A21 2.07321 -0.00170 0.00000 -0.01235 -0.01236 2.06085 A22 2.07149 -0.00045 0.00000 0.01020 0.01010 2.08159 A23 1.55876 0.00096 0.00000 0.04221 0.04199 1.60075 A24 1.90149 -0.00236 0.00000 -0.01207 -0.01529 1.88619 A25 2.02593 -0.00184 0.00000 -0.04066 -0.04112 1.98481 A26 2.09278 0.00084 0.00000 -0.00991 -0.00955 2.08323 A27 1.27233 0.00145 0.00000 -0.01022 -0.00789 1.26444 A28 2.07953 0.00153 0.00000 0.04663 0.04741 2.12694 A29 2.07992 -0.00055 0.00000 -0.05103 -0.05535 2.02457 A30 1.91615 -0.00129 0.00000 -0.01036 -0.01343 1.90272 A31 1.55284 0.00124 0.00000 -0.00684 -0.00608 1.54676 A32 1.05230 -0.00085 0.00000 -0.01178 -0.01069 1.04160 A33 2.09163 0.00039 0.00000 -0.00537 -0.00549 2.08614 A34 2.08083 0.00100 0.00000 0.01177 0.01212 2.09296 A35 1.72210 -0.00097 0.00000 -0.05232 -0.05478 1.66732 A36 2.01744 -0.00092 0.00000 -0.02423 -0.02478 1.99267 A37 1.28581 0.00056 0.00000 0.02128 0.02320 1.30901 A38 1.70298 0.00076 0.00000 0.07626 0.07613 1.77911 A39 2.08368 -0.00061 0.00000 0.06782 0.06829 2.15197 A40 2.40863 -0.00075 0.00000 -0.02207 -0.02327 2.38535 A41 0.78127 -0.00072 0.00000 -0.01258 -0.01108 0.77019 A42 1.41879 0.00131 0.00000 -0.06459 -0.06803 1.35076 D1 -1.03083 -0.00068 0.00000 0.01941 0.01959 -1.01125 D2 -1.44847 -0.00104 0.00000 -0.01127 -0.00751 -1.45598 D3 -3.01326 -0.00052 0.00000 0.01766 0.01890 -2.99435 D4 0.56449 -0.00050 0.00000 0.05304 0.05448 0.61898 D5 1.88085 -0.00014 0.00000 0.01041 0.00963 1.89048 D6 1.46321 -0.00050 0.00000 -0.02027 -0.01746 1.44574 D7 -0.10158 0.00002 0.00000 0.00866 0.00895 -0.09263 D8 -2.80701 0.00004 0.00000 0.04404 0.04453 -2.76248 D9 -0.00742 -0.00001 0.00000 0.02705 0.02822 0.02081 D10 2.89210 0.00081 0.00000 0.03179 0.03147 2.92357 D11 -2.92121 -0.00045 0.00000 0.03811 0.04024 -2.88098 D12 -0.02170 0.00037 0.00000 0.04285 0.04349 0.02179 D13 2.99191 -0.00060 0.00000 -0.12277 -0.12257 2.86933 D14 0.87066 -0.00141 0.00000 -0.12642 -0.12572 0.74494 D15 -1.11315 0.00067 0.00000 -0.11783 -0.11881 -1.23197 D16 3.04879 -0.00014 0.00000 -0.12149 -0.12196 2.92683 D17 -1.31489 0.00094 0.00000 -0.01437 -0.01521 -1.33010 D18 0.53738 0.00252 0.00000 0.10519 0.10345 0.64083 D19 2.24329 0.00073 0.00000 0.01470 0.01351 2.25680 D20 1.04093 0.00031 0.00000 0.00928 0.00859 1.04952 D21 -1.85882 -0.00033 0.00000 0.00760 0.00835 -1.85047 D22 1.45105 0.00097 0.00000 -0.00275 -0.00527 1.44578 D23 -1.44869 0.00033 0.00000 -0.00443 -0.00551 -1.45420 D24 2.99767 0.00096 0.00000 0.02289 0.02114 3.01881 D25 0.09792 0.00032 0.00000 0.02120 0.02090 0.11882 D26 -0.58192 0.00056 0.00000 -0.00609 -0.00661 -0.58853 D27 2.80152 -0.00009 0.00000 -0.00778 -0.00685 2.79467 D28 -0.91304 0.00080 0.00000 -0.11125 -0.11196 -1.02500 D29 -3.03357 0.00012 0.00000 -0.10057 -0.10109 -3.13465 D30 -1.30004 0.00038 0.00000 -0.00706 -0.00730 -1.30735 D31 -3.08719 0.00076 0.00000 -0.11003 -0.11006 3.08593 D32 1.07548 0.00009 0.00000 -0.09935 -0.09919 0.97628 D33 2.80900 0.00034 0.00000 -0.00584 -0.00541 2.80359 D34 0.02481 -0.00085 0.00000 0.12911 0.12788 0.15269 D35 1.78106 0.00004 0.00000 0.11130 0.10921 1.89028 D36 -1.83066 0.00091 0.00000 0.06276 0.06143 -1.76922 D37 0.45305 -0.00006 0.00000 0.11579 0.11290 0.56595 D38 -1.72980 -0.00089 0.00000 0.08910 0.09019 -1.63961 D39 0.02645 0.00000 0.00000 0.07128 0.07152 0.09797 D40 2.69792 0.00087 0.00000 0.02275 0.02374 2.72166 D41 -1.30156 -0.00010 0.00000 0.07578 0.07521 -1.22635 D42 1.85952 -0.00174 0.00000 0.10906 0.10895 1.96847 D43 -2.66742 -0.00085 0.00000 0.09125 0.09028 -2.57713 D44 0.00405 0.00002 0.00000 0.04271 0.04250 0.04655 D45 2.28775 -0.00095 0.00000 0.09574 0.09397 2.38172 D46 1.67836 -0.00164 0.00000 0.00256 0.00395 1.68232 D47 -3.13089 -0.00080 0.00000 -0.05235 -0.05185 3.10045 D48 0.65596 0.00102 0.00000 -0.11445 -0.11260 0.54336 D49 2.14817 -0.00015 0.00000 0.02062 0.02226 2.17043 Item Value Threshold Converged? Maximum Force 0.011640 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.307170 0.001800 NO RMS Displacement 0.060345 0.001200 NO Predicted change in Energy=-1.961620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053812 0.318271 0.379079 2 6 0 1.370164 -0.054189 0.322777 3 6 0 0.599150 2.639972 0.279940 4 6 0 -0.323617 1.644401 0.369821 5 1 0 -0.698846 -0.430051 0.206462 6 1 0 -1.360422 1.873680 0.210296 7 6 0 2.054513 0.883620 -1.569394 8 1 0 3.085934 0.750756 -1.299948 9 1 0 1.652600 0.075443 -2.155806 10 6 0 1.527297 2.164405 -1.629819 11 1 0 2.175512 3.010660 -1.496105 12 1 0 0.662884 2.362529 -2.246076 13 1 0 0.274263 3.657503 0.160589 14 1 0 1.623922 -1.090584 0.194770 15 1 0 1.571237 2.542637 0.726355 16 1 0 2.142475 0.520298 0.805252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369190 0.000000 3 C 2.386947 2.802642 0.000000 4 C 1.378825 2.399232 1.360419 0.000000 5 H 1.075303 2.106088 3.333952 2.114435 0.000000 6 H 2.108991 3.344464 2.105226 1.073771 2.396848 7 C 2.849381 2.219939 2.936476 3.161462 3.529926 8 H 3.492842 2.495003 3.499897 3.900227 4.241242 9 H 3.006781 2.497989 3.690450 3.570133 3.371221 10 C 3.100814 2.959643 2.175960 2.773959 3.880573 11 H 3.907286 3.653794 2.403468 3.404994 4.795744 12 H 3.382513 3.597190 2.542005 2.886487 3.958251 13 H 3.353626 3.873495 1.074787 2.110408 4.202041 14 H 2.117567 1.074660 3.869685 3.362096 2.414889 15 H 2.714956 2.635681 1.074110 2.127067 3.776300 16 H 2.141251 1.076699 2.674103 2.744962 3.055294 6 7 8 9 10 6 H 0.000000 7 C 3.976091 0.000000 8 H 4.828238 1.074283 0.000000 9 H 4.232068 1.076365 1.800830 0.000000 10 C 3.436491 1.386369 2.129922 2.157806 0.000000 11 H 4.087463 2.131739 2.444281 3.053545 1.074341 12 H 3.219705 2.140491 3.060088 2.493681 1.079924 13 H 2.420060 3.722440 4.299749 4.482929 2.646696 14 H 4.206354 2.682380 2.786072 2.624053 3.732750 15 H 3.050975 2.873388 3.100169 3.794802 2.386744 16 H 3.802093 2.403889 2.318425 3.034096 3.001850 11 12 13 14 15 11 H 0.000000 12 H 1.808473 0.000000 13 H 2.603418 2.760438 0.000000 14 H 4.470292 4.336509 4.936303 0.000000 15 H 2.350217 3.113340 1.801432 3.672282 0.000000 16 H 3.391052 3.859223 3.707811 1.799035 2.102949 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 1.285177 0.686744 -0.311981 2 6 0 0.427359 1.423471 0.460070 3 6 0 0.426729 -1.378488 0.521927 4 6 0 1.291957 -0.691481 -0.271888 5 1 0 1.802822 1.178664 -1.115930 6 1 0 1.832873 -1.216677 -1.036454 7 6 0 -1.560859 0.667546 -0.175301 8 1 0 -2.036723 1.102314 0.684126 9 1 0 -1.565182 1.305940 -1.041902 10 6 0 -1.481901 -0.712362 -0.283187 11 1 0 -1.975007 -1.329459 0.444992 12 1 0 -1.379080 -1.171626 -1.255164 13 1 0 0.375079 -2.449660 0.450584 14 1 0 0.352682 2.484492 0.306602 15 1 0 0.111347 -0.989535 1.472171 16 1 0 0.150423 1.112965 1.453133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761477 3.6434912 2.3758665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0690932890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601800899 A.U. after 13 cycles Convg = 0.9176D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376917 -0.009737131 -0.000063560 2 6 0.010460533 -0.001402800 -0.002261781 3 6 0.010842182 0.012749641 -0.004502232 4 6 -0.011974683 -0.003441133 0.001215225 5 1 0.000100813 0.000336304 0.000652143 6 1 -0.000424794 0.001227475 0.000170398 7 6 -0.002925140 -0.001753543 0.004862857 8 1 0.000482643 0.001577882 -0.000774274 9 1 -0.002334868 0.005120627 0.001971724 10 6 -0.000499787 -0.000601672 -0.002083268 11 1 0.001070725 -0.001026520 -0.000738397 12 1 0.003466137 -0.002115967 0.005086013 13 1 0.000083634 0.000132294 -0.000589064 14 1 -0.000421838 -0.000223713 -0.000302122 15 1 -0.002219408 -0.000778454 -0.000706696 16 1 -0.004329231 -0.000063289 -0.001936966 ------------------------------------------------------------------- Cartesian Forces: Max 0.012749641 RMS 0.004148311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013734236 RMS 0.002058487 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10820 -0.00126 0.00610 0.00972 0.01113 Eigenvalues --- 0.01197 0.01335 0.01437 0.01528 0.01933 Eigenvalues --- 0.02272 0.02371 0.02685 0.02912 0.04150 Eigenvalues --- 0.04547 0.04913 0.05459 0.05765 0.06287 Eigenvalues --- 0.06423 0.07108 0.07424 0.08451 0.10222 Eigenvalues --- 0.11299 0.14762 0.17184 0.19402 0.22909 Eigenvalues --- 0.23836 0.28265 0.29749 0.30157 0.30361 Eigenvalues --- 0.30494 0.31780 0.34202 0.40421 0.40586 Eigenvalues --- 0.40956 0.41615 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 -0.42178 -0.38991 0.25772 -0.25582 0.23617 R8 A18 A29 D27 R10 1 0.23053 0.20753 0.16582 -0.16132 -0.15160 RFO step: Lambda0=1.259386934D-04 Lambda=-2.57797350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.05346725 RMS(Int)= 0.00229092 Iteration 2 RMS(Cart)= 0.00235651 RMS(Int)= 0.00094891 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00094891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58739 0.00433 0.00000 0.00384 0.00362 2.59102 R2 2.60560 0.00886 0.00000 0.05863 0.05925 2.66485 R3 2.03203 -0.00041 0.00000 -0.00355 -0.00355 2.02847 R4 4.19508 -0.00049 0.00000 -0.01198 -0.01274 4.18233 R5 4.72052 -0.00206 0.00000 -0.03826 -0.03748 4.68304 R6 2.03081 0.00015 0.00000 -0.00018 -0.00018 2.03063 R7 2.03467 -0.00209 0.00000 -0.01355 -0.01343 2.02124 R8 2.57082 0.01373 0.00000 0.02290 0.02377 2.59459 R9 4.11197 -0.00049 0.00000 0.02015 0.01798 4.12995 R10 4.80369 -0.00269 0.00000 0.00621 0.00789 4.81158 R11 2.03105 0.00017 0.00000 -0.00009 -0.00009 2.03096 R12 2.02977 -0.00173 0.00000 -0.01273 -0.01197 2.01781 R13 2.02913 0.00065 0.00000 0.00091 0.00091 2.03004 R14 2.03010 0.00007 0.00000 -0.00006 -0.00006 2.03004 R15 2.03404 -0.00209 0.00000 -0.01697 -0.01739 2.01665 R16 2.61986 -0.00382 0.00000 -0.01674 -0.01689 2.60296 R17 4.54269 -0.00210 0.00000 0.03760 0.03860 4.58129 R18 2.03021 -0.00025 0.00000 -0.00210 -0.00210 2.02811 R19 2.04076 -0.00417 0.00000 -0.02522 -0.02511 2.01565 R20 4.51029 -0.00042 0.00000 -0.07915 -0.07892 4.43138 R21 5.67267 0.00045 0.00000 0.12638 0.12477 5.79744 A1 2.12295 -0.00104 0.00000 -0.01405 -0.01549 2.10746 A2 2.06807 0.00076 0.00000 0.01660 0.01723 2.08529 A3 2.06763 0.00009 0.00000 -0.00205 -0.00138 2.06625 A4 1.78903 -0.00021 0.00000 0.03135 0.03021 1.81925 A5 1.70660 -0.00215 0.00000 0.04216 0.04141 1.74801 A6 2.08778 -0.00132 0.00000 -0.00673 -0.00596 2.08182 A7 2.12474 0.00085 0.00000 -0.03072 -0.03044 2.09430 A8 1.80605 0.00060 0.00000 -0.03307 -0.03295 1.77310 A9 1.47581 0.00178 0.00000 -0.04344 -0.04322 1.43259 A10 1.91329 0.00004 0.00000 0.02638 0.02686 1.94015 A11 1.98075 0.00062 0.00000 0.02499 0.02386 2.00461 A12 1.75928 -0.00061 0.00000 0.00315 0.00248 1.76176 A13 1.57358 -0.00047 0.00000 -0.03609 -0.03505 1.53854 A14 2.08878 0.00074 0.00000 0.00392 0.00419 2.09297 A15 2.11776 -0.00162 0.00000 0.00054 0.00072 2.11848 A16 1.81150 -0.00003 0.00000 0.01687 0.01643 1.82793 A17 1.57136 0.00074 0.00000 0.06208 0.06273 1.63409 A18 1.96104 -0.00015 0.00000 -0.04866 -0.05107 1.90997 A19 1.98834 0.00094 0.00000 0.00778 0.00681 1.99515 A20 2.11603 -0.00229 0.00000 -0.00745 -0.00782 2.10820 A21 2.06085 0.00199 0.00000 0.00876 0.00880 2.06965 A22 2.08159 0.00010 0.00000 -0.00244 -0.00216 2.07942 A23 1.60075 -0.00055 0.00000 0.04510 0.04536 1.64611 A24 1.88619 0.00314 0.00000 0.01883 0.01716 1.90336 A25 1.98481 0.00353 0.00000 0.04978 0.04898 2.03378 A26 2.08323 -0.00134 0.00000 -0.00946 -0.00990 2.07333 A27 1.26444 -0.00014 0.00000 0.02790 0.02905 1.29349 A28 2.12694 -0.00299 0.00000 -0.05933 -0.05940 2.06754 A29 2.02457 0.00018 0.00000 -0.01845 -0.01825 2.00632 A30 1.90272 0.00068 0.00000 -0.02151 -0.02494 1.87779 A31 1.54676 -0.00022 0.00000 0.01437 0.01551 1.56227 A32 1.04160 0.00175 0.00000 -0.01972 -0.01865 1.02295 A33 2.08614 -0.00036 0.00000 0.00641 0.00674 2.09287 A34 2.09296 -0.00071 0.00000 -0.01144 -0.01226 2.08070 A35 1.66732 0.00021 0.00000 -0.05958 -0.06150 1.60582 A36 1.99267 0.00092 0.00000 0.01042 0.01099 2.00366 A37 1.30901 0.00048 0.00000 0.05331 0.05522 1.36423 A38 1.77911 0.00063 0.00000 0.09614 0.09586 1.87497 A39 2.15197 -0.00025 0.00000 0.01382 0.01183 2.16379 A40 2.38535 -0.00043 0.00000 -0.10164 -0.10128 2.28407 A41 0.77019 0.00142 0.00000 -0.01931 -0.01747 0.75272 A42 1.35076 0.00131 0.00000 -0.05140 -0.05303 1.29773 D1 -1.01125 0.00126 0.00000 0.01959 0.02019 -0.99105 D2 -1.45598 0.00201 0.00000 0.01452 0.01518 -1.44081 D3 -2.99435 0.00131 0.00000 0.04175 0.04283 -2.95153 D4 0.61898 0.00080 0.00000 0.06588 0.06589 0.68487 D5 1.89048 0.00032 0.00000 0.02186 0.02183 1.91231 D6 1.44574 0.00107 0.00000 0.01679 0.01681 1.46255 D7 -0.09263 0.00037 0.00000 0.04403 0.04446 -0.04816 D8 -2.76248 -0.00014 0.00000 0.06816 0.06752 -2.69496 D9 0.02081 -0.00005 0.00000 0.02941 0.02882 0.04963 D10 2.92357 -0.00099 0.00000 0.02376 0.02300 2.94657 D11 -2.88098 0.00080 0.00000 0.02466 0.02470 -2.85627 D12 0.02179 -0.00014 0.00000 0.01901 0.01888 0.04066 D13 2.86933 0.00131 0.00000 -0.08455 -0.08450 2.78484 D14 0.74494 0.00223 0.00000 -0.09696 -0.09787 0.64707 D15 -1.23197 -0.00001 0.00000 -0.09254 -0.09260 -1.32457 D16 2.92683 0.00092 0.00000 -0.10494 -0.10598 2.82085 D17 -1.33010 -0.00108 0.00000 -0.05692 -0.05469 -1.38479 D18 0.64083 -0.00337 0.00000 0.00147 0.00269 0.64352 D19 2.25680 -0.00107 0.00000 -0.02734 -0.02597 2.23083 D20 1.04952 -0.00093 0.00000 -0.01865 -0.01804 1.03148 D21 -1.85047 -0.00023 0.00000 -0.01442 -0.01364 -1.86411 D22 1.44578 -0.00165 0.00000 -0.04477 -0.04623 1.39956 D23 -1.45420 -0.00095 0.00000 -0.04054 -0.04183 -1.49603 D24 3.01881 -0.00106 0.00000 0.00613 0.00601 3.02483 D25 0.11882 -0.00036 0.00000 0.01037 0.01041 0.12924 D26 -0.58853 -0.00065 0.00000 0.03858 0.03803 -0.55050 D27 2.79467 0.00006 0.00000 0.04281 0.04243 2.83710 D28 -1.02500 0.00000 0.00000 -0.08938 -0.08895 -1.11395 D29 -3.13465 0.00035 0.00000 -0.09799 -0.09748 3.05105 D30 -1.30735 0.00091 0.00000 0.00942 0.01006 -1.29728 D31 3.08593 -0.00054 0.00000 -0.10181 -0.10145 2.98449 D32 0.97628 -0.00020 0.00000 -0.11043 -0.10998 0.86630 D33 2.80359 0.00036 0.00000 -0.00301 -0.00244 2.80115 D34 0.15269 0.00014 0.00000 0.11120 0.11152 0.26421 D35 1.89028 0.00014 0.00000 0.11816 0.11766 2.00794 D36 -1.76922 0.00010 0.00000 0.13279 0.13271 -1.63651 D37 0.56595 -0.00054 0.00000 0.09047 0.08953 0.65548 D38 -1.63961 -0.00060 0.00000 0.04754 0.04854 -1.59107 D39 0.09797 -0.00060 0.00000 0.05450 0.05469 0.15266 D40 2.72166 -0.00065 0.00000 0.06913 0.06974 2.79140 D41 -1.22635 -0.00128 0.00000 0.02681 0.02656 -1.19979 D42 1.96847 0.00048 0.00000 0.08174 0.08197 2.05044 D43 -2.57713 0.00048 0.00000 0.08870 0.08812 -2.48902 D44 0.04655 0.00043 0.00000 0.10334 0.10317 0.14972 D45 2.38172 -0.00020 0.00000 0.06101 0.05999 2.44171 D46 1.68232 0.00254 0.00000 0.06822 0.06837 1.75069 D47 3.10045 0.00242 0.00000 0.01942 0.01764 3.11809 D48 0.54336 -0.00040 0.00000 -0.01986 -0.01775 0.52561 D49 2.17043 0.00101 0.00000 0.08385 0.08390 2.25433 Item Value Threshold Converged? Maximum Force 0.013734 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.218039 0.001800 NO RMS Displacement 0.053482 0.001200 NO Predicted change in Energy=-1.374679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033539 0.300169 0.375318 2 6 0 1.351225 -0.072693 0.307387 3 6 0 0.621701 2.645651 0.281455 4 6 0 -0.330347 1.662493 0.391597 5 1 0 -0.732101 -0.430459 0.195841 6 1 0 -1.365294 1.919596 0.261966 7 6 0 2.099886 0.906672 -1.530707 8 1 0 3.131925 0.849728 -1.238018 9 1 0 1.731032 0.108022 -2.134815 10 6 0 1.511856 2.146447 -1.651089 11 1 0 2.114419 3.032597 -1.592103 12 1 0 0.623850 2.247148 -2.233344 13 1 0 0.322366 3.673545 0.187144 14 1 0 1.597205 -1.101672 0.119282 15 1 0 1.609252 2.508636 0.663707 16 1 0 2.090364 0.473472 0.854570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371108 0.000000 3 C 2.419923 2.814653 0.000000 4 C 1.410179 2.417777 1.372998 0.000000 5 H 1.073422 2.116763 3.361929 2.140135 0.000000 6 H 2.142924 3.369087 2.115581 1.074253 2.434762 7 C 2.875859 2.213196 2.914277 3.189443 3.576176 8 H 3.536222 2.531804 3.440257 3.911977 4.315731 9 H 3.036309 2.478157 3.675396 3.612260 3.433503 10 C 3.114561 2.964121 2.185477 2.792936 3.884192 11 H 3.958152 3.719322 2.426552 3.433530 4.826197 12 H 3.308219 3.516540 2.546179 2.853529 3.861234 13 H 3.390943 3.886812 1.074738 2.124185 4.237314 14 H 2.115600 1.074564 3.875608 3.380861 2.425294 15 H 2.728253 2.618550 1.067777 2.133552 3.786703 16 H 2.119020 1.069595 2.683989 2.736413 3.036005 6 7 8 9 10 6 H 0.000000 7 C 4.030776 0.000000 8 H 4.859994 1.074251 0.000000 9 H 4.314347 1.067165 1.821229 0.000000 10 C 3.462547 1.377430 2.115829 2.106467 0.000000 11 H 4.096919 2.126861 2.434258 2.999110 1.073230 12 H 3.207890 2.114061 3.038733 2.410688 1.066638 13 H 2.435186 3.710280 4.230680 4.482052 2.669460 14 H 4.233771 2.647376 2.829416 2.561684 3.700240 15 H 3.058805 2.760881 2.947383 3.689106 2.344983 16 H 3.792627 2.424314 2.367561 3.033001 3.067873 11 12 13 14 15 11 H 0.000000 12 H 1.802752 0.000000 13 H 2.605377 2.825645 0.000000 14 H 4.504279 4.206764 4.942926 0.000000 15 H 2.370318 3.071205 1.800055 3.651147 0.000000 16 H 3.540609 3.851208 3.716415 1.806913 2.099951 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 1.308331 0.685512 -0.317588 2 6 0 0.440168 1.428272 0.440394 3 6 0 0.390938 -1.384292 0.537006 4 6 0 1.303290 -0.722911 -0.247413 5 1 0 1.840041 1.154425 -1.123591 6 1 0 1.862077 -1.275968 -0.979469 7 6 0 -1.561308 0.674435 -0.128869 8 1 0 -2.040920 1.038810 0.760636 9 1 0 -1.586684 1.316258 -0.981078 10 6 0 -1.488074 -0.685750 -0.333432 11 1 0 -2.025014 -1.353791 0.312508 12 1 0 -1.320098 -1.055596 -1.319695 13 1 0 0.328182 -2.456496 0.498249 14 1 0 0.338622 2.479888 0.244232 15 1 0 0.020514 -0.954634 1.441621 16 1 0 0.223206 1.135507 1.446003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4665228 3.6080646 2.3564728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4363903332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600721656 A.U. after 13 cycles Convg = 0.5072D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005330136 0.017473933 -0.001416398 2 6 0.001213864 -0.003437981 -0.002499389 3 6 -0.000817466 0.001297283 -0.004873723 4 6 0.004765992 -0.016365221 -0.000285941 5 1 -0.000541772 -0.000031539 -0.000813314 6 1 0.000174191 -0.000216255 0.000509367 7 6 -0.002765951 0.000878917 0.002822905 8 1 0.000039154 -0.002161782 -0.001512617 9 1 -0.000091399 -0.005345068 0.001538099 10 6 0.003385667 0.004558141 0.003539817 11 1 -0.000090152 0.000694576 0.002101904 12 1 -0.003583539 0.001071621 -0.001544955 13 1 -0.000464225 -0.000240476 -0.000558894 14 1 0.000767611 -0.000081280 0.002059844 15 1 0.000540807 -0.000268403 0.003420522 16 1 0.002797354 0.002173533 -0.002487226 ------------------------------------------------------------------- Cartesian Forces: Max 0.017473933 RMS 0.004158042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014199611 RMS 0.001797445 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10681 -0.00116 0.00630 0.00991 0.01136 Eigenvalues --- 0.01191 0.01333 0.01427 0.01566 0.02039 Eigenvalues --- 0.02274 0.02422 0.02695 0.02943 0.04153 Eigenvalues --- 0.04572 0.04934 0.05592 0.05803 0.06361 Eigenvalues --- 0.06516 0.07129 0.07516 0.08593 0.10241 Eigenvalues --- 0.11370 0.15194 0.17165 0.19738 0.22991 Eigenvalues --- 0.24317 0.28192 0.29781 0.30160 0.30370 Eigenvalues --- 0.30471 0.31904 0.34646 0.40419 0.40618 Eigenvalues --- 0.40949 0.41569 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 -0.42039 -0.39278 0.25785 -0.24453 0.23073 R8 A18 A29 D27 D43 1 0.22917 0.19208 0.16440 -0.15468 0.14776 RFO step: Lambda0=5.224969627D-04 Lambda=-3.93456071D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.06602570 RMS(Int)= 0.00329923 Iteration 2 RMS(Cart)= 0.00343174 RMS(Int)= 0.00148061 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00148061 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59102 0.00309 0.00000 0.00325 0.00325 2.59427 R2 2.66485 -0.01420 0.00000 -0.00442 -0.00423 2.66062 R3 2.02847 0.00054 0.00000 0.00009 0.00009 2.02856 R4 4.18233 -0.00195 0.00000 -0.00252 -0.00507 4.17727 R5 4.68304 -0.00148 0.00000 0.03817 0.03997 4.72300 R6 2.03063 -0.00011 0.00000 -0.00040 -0.00040 2.03024 R7 2.02124 0.00210 0.00000 -0.00591 -0.00480 2.01644 R8 2.59459 0.00109 0.00000 0.00233 0.00253 2.59712 R9 4.12995 -0.00242 0.00000 0.01159 0.00878 4.13873 R10 4.81158 -0.00093 0.00000 -0.03482 -0.03279 4.77879 R11 2.03096 -0.00005 0.00000 -0.00046 -0.00046 2.03050 R12 2.01781 0.00175 0.00000 0.00164 0.00239 2.02019 R13 2.03004 -0.00028 0.00000 0.00002 0.00002 2.03006 R14 2.03004 -0.00026 0.00000 -0.00170 -0.00170 2.02834 R15 2.01665 0.00311 0.00000 -0.00463 -0.00360 2.01305 R16 2.60296 0.00349 0.00000 0.00403 0.00528 2.60825 R17 4.58129 -0.00114 0.00000 -0.04796 -0.04682 4.53447 R18 2.02811 0.00064 0.00000 -0.00074 -0.00074 2.02737 R19 2.01565 0.00351 0.00000 0.00010 0.00023 2.01588 R20 4.43138 0.00091 0.00000 0.05484 0.05526 4.48664 R21 5.79744 -0.00071 0.00000 -0.15837 -0.16074 5.63670 A1 2.10746 0.00201 0.00000 0.00092 0.00032 2.10779 A2 2.08529 -0.00078 0.00000 -0.00146 -0.00103 2.08426 A3 2.06625 -0.00107 0.00000 0.00067 0.00060 2.06685 A4 1.81925 -0.00133 0.00000 -0.02061 -0.02369 1.79555 A5 1.74801 -0.00010 0.00000 -0.07463 -0.07541 1.67260 A6 2.08182 0.00116 0.00000 0.00488 0.00526 2.08708 A7 2.09430 -0.00089 0.00000 -0.00330 -0.00158 2.09272 A8 1.77310 0.00080 0.00000 0.02097 0.02174 1.79484 A9 1.43259 -0.00045 0.00000 0.06356 0.06576 1.49835 A10 1.94015 0.00031 0.00000 0.00018 -0.00395 1.93620 A11 2.00461 0.00000 0.00000 0.00948 0.00737 2.01197 A12 1.76176 -0.00065 0.00000 0.00882 0.00646 1.76822 A13 1.53854 -0.00060 0.00000 0.04721 0.04658 1.58512 A14 2.09297 0.00080 0.00000 -0.00185 -0.00144 2.09154 A15 2.11848 -0.00099 0.00000 -0.00373 -0.00294 2.11554 A16 1.82793 -0.00003 0.00000 -0.01562 -0.01527 1.81266 A17 1.63409 -0.00074 0.00000 -0.06146 -0.05996 1.57413 A18 1.90997 0.00218 0.00000 0.02746 0.02537 1.93534 A19 1.99515 -0.00010 0.00000 -0.00118 -0.00224 1.99291 A20 2.10820 0.00198 0.00000 0.00546 0.00498 2.11319 A21 2.06965 -0.00107 0.00000 -0.00133 -0.00128 2.06837 A22 2.07942 -0.00072 0.00000 -0.00255 -0.00240 2.07702 A23 1.64611 -0.00033 0.00000 -0.04426 -0.04416 1.60195 A24 1.90336 -0.00062 0.00000 0.00659 0.00290 1.90626 A25 2.03378 -0.00292 0.00000 0.00711 0.00603 2.03981 A26 2.07333 0.00076 0.00000 0.00826 0.00883 2.08216 A27 1.29349 -0.00048 0.00000 -0.00422 -0.00112 1.29237 A28 2.06754 0.00270 0.00000 -0.00819 -0.00710 2.06044 A29 2.00632 -0.00043 0.00000 0.05553 0.05282 2.05914 A30 1.87779 -0.00046 0.00000 0.02372 0.01890 1.89668 A31 1.56227 0.00012 0.00000 0.00647 0.00779 1.57007 A32 1.02295 -0.00028 0.00000 0.00966 0.01136 1.03431 A33 2.09287 0.00107 0.00000 -0.00146 -0.00158 2.09130 A34 2.08070 -0.00043 0.00000 -0.00221 -0.00192 2.07878 A35 1.60582 -0.00017 0.00000 0.06989 0.06687 1.67269 A36 2.00366 -0.00030 0.00000 0.00142 0.00173 2.00539 A37 1.36423 -0.00016 0.00000 -0.04181 -0.03928 1.32494 A38 1.87497 -0.00046 0.00000 -0.09408 -0.09398 1.78099 A39 2.16379 0.00006 0.00000 -0.03224 -0.03304 2.13075 A40 2.28407 0.00041 0.00000 0.08257 0.08210 2.36617 A41 0.75272 -0.00053 0.00000 0.01037 0.01266 0.76537 A42 1.29773 0.00004 0.00000 0.08026 0.07773 1.37546 D1 -0.99105 -0.00036 0.00000 -0.01783 -0.01737 -1.00843 D2 -1.44081 -0.00142 0.00000 0.00112 0.00408 -1.43673 D3 -2.95153 -0.00101 0.00000 -0.03192 -0.03032 -2.98185 D4 0.68487 -0.00161 0.00000 -0.05948 -0.05799 0.62687 D5 1.91231 0.00025 0.00000 -0.01713 -0.01784 1.89447 D6 1.46255 -0.00081 0.00000 0.00183 0.00361 1.46616 D7 -0.04816 -0.00039 0.00000 -0.03122 -0.03078 -0.07895 D8 -2.69496 -0.00100 0.00000 -0.05878 -0.05846 -2.75342 D9 0.04963 -0.00017 0.00000 -0.03636 -0.03593 0.01370 D10 2.94657 0.00063 0.00000 -0.02939 -0.03013 2.91644 D11 -2.85627 -0.00081 0.00000 -0.03677 -0.03525 -2.89152 D12 0.04066 -0.00001 0.00000 -0.02980 -0.02945 0.01121 D13 2.78484 0.00000 0.00000 0.12896 0.12867 2.91351 D14 0.64707 -0.00050 0.00000 0.13806 0.13779 0.78485 D15 -1.32457 0.00108 0.00000 0.13509 0.13397 -1.19059 D16 2.82085 0.00058 0.00000 0.14419 0.14309 2.96393 D17 -1.38479 0.00250 0.00000 0.03170 0.03187 -1.35292 D18 0.64352 0.00199 0.00000 -0.07189 -0.07281 0.57071 D19 2.23083 0.00160 0.00000 0.00635 0.00577 2.23660 D20 1.03148 0.00064 0.00000 0.00860 0.00830 1.03978 D21 -1.86411 -0.00011 0.00000 0.00141 0.00231 -1.86180 D22 1.39956 0.00172 0.00000 0.03837 0.03565 1.43521 D23 -1.49603 0.00097 0.00000 0.03118 0.02966 -1.46637 D24 3.02483 0.00051 0.00000 -0.00541 -0.00677 3.01806 D25 0.12924 -0.00024 0.00000 -0.01260 -0.01276 0.11648 D26 -0.55050 -0.00029 0.00000 -0.02391 -0.02469 -0.57519 D27 2.83710 -0.00104 0.00000 -0.03109 -0.03068 2.80642 D28 -1.11395 0.00216 0.00000 0.12370 0.12330 -0.99065 D29 3.05105 0.00107 0.00000 0.11855 0.11833 -3.11381 D30 -1.29728 0.00051 0.00000 -0.00055 -0.00008 -1.29736 D31 2.98449 0.00158 0.00000 0.12832 0.12840 3.11288 D32 0.86630 0.00048 0.00000 0.12317 0.12342 0.98973 D33 2.80115 -0.00008 0.00000 0.00407 0.00502 2.80617 D34 0.26421 -0.00130 0.00000 -0.14661 -0.14710 0.11711 D35 2.00794 -0.00101 0.00000 -0.12411 -0.12599 1.88195 D36 -1.63651 -0.00034 0.00000 -0.12870 -0.12938 -1.76589 D37 0.65548 -0.00062 0.00000 -0.11650 -0.11905 0.53644 D38 -1.59107 -0.00087 0.00000 -0.09985 -0.09826 -1.68933 D39 0.15266 -0.00057 0.00000 -0.07735 -0.07715 0.07551 D40 2.79140 0.00009 0.00000 -0.08193 -0.08053 2.71086 D41 -1.19979 -0.00019 0.00000 -0.06974 -0.07020 -1.27000 D42 2.05044 -0.00119 0.00000 -0.11723 -0.11684 1.93360 D43 -2.48902 -0.00089 0.00000 -0.09473 -0.09573 -2.58474 D44 0.14972 -0.00023 0.00000 -0.09931 -0.09911 0.05061 D45 2.44171 -0.00051 0.00000 -0.08712 -0.08878 2.35293 D46 1.75069 -0.00132 0.00000 -0.03610 -0.03526 1.71542 D47 3.11809 -0.00099 0.00000 0.04102 0.04005 -3.12505 D48 0.52561 -0.00008 0.00000 0.07540 0.07786 0.60347 D49 2.25433 -0.00074 0.00000 -0.04753 -0.04671 2.20763 Item Value Threshold Converged? Maximum Force 0.014200 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.285996 0.001800 NO RMS Displacement 0.065836 0.001200 NO Predicted change in Energy=-2.284975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055519 0.288340 0.386325 2 6 0 1.382597 -0.057693 0.324764 3 6 0 0.591508 2.648312 0.276921 4 6 0 -0.337808 1.640130 0.370396 5 1 0 -0.693483 -0.463639 0.225507 6 1 0 -1.374480 1.870621 0.208439 7 6 0 2.049117 0.879792 -1.562892 8 1 0 3.081735 0.724483 -1.314564 9 1 0 1.579689 0.132474 -2.159491 10 6 0 1.556689 2.167472 -1.629348 11 1 0 2.221203 3.000048 -1.502003 12 1 0 0.700033 2.364869 -2.233625 13 1 0 0.266686 3.664850 0.151718 14 1 0 1.656378 -1.087721 0.189400 15 1 0 1.562097 2.549338 0.713963 16 1 0 2.113397 0.547678 0.812682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372830 0.000000 3 C 2.422545 2.819676 0.000000 4 C 1.407941 2.417536 1.374336 0.000000 5 H 1.073470 2.117723 3.367207 2.138537 0.000000 6 H 2.140129 3.366511 2.115325 1.074264 2.431628 7 C 2.850210 2.210514 2.938911 3.164353 3.539073 8 H 3.498746 2.487221 3.526354 3.920558 4.246849 9 H 2.971291 2.499307 3.638962 3.514278 3.348265 10 C 3.138086 2.966516 2.190124 2.804672 3.927659 11 H 3.950864 3.659251 2.438072 3.450187 4.845287 12 H 3.404630 3.588879 2.528825 2.895390 3.998708 13 H 3.391232 3.890055 1.074492 2.124317 4.239315 14 H 2.120158 1.074354 3.885814 3.383890 2.431590 15 H 2.736647 2.642027 1.069039 2.134090 3.795295 16 H 2.117521 1.067055 2.648744 2.719830 3.040742 6 7 8 9 10 6 H 0.000000 7 C 3.979996 0.000000 8 H 4.846753 1.073353 0.000000 9 H 4.165977 1.065259 1.822229 0.000000 10 C 3.472367 1.380225 2.122986 2.103045 0.000000 11 H 4.138858 2.128099 2.440050 3.011114 1.072836 12 H 3.242153 2.115505 3.034476 2.400599 1.066760 13 H 2.432262 3.724714 4.326689 4.420785 2.660534 14 H 4.235357 2.663809 2.752751 2.648027 3.730155 15 H 3.056092 2.865073 3.123190 3.754768 2.374228 16 H 3.778964 2.399538 2.343953 3.048123 2.982811 11 12 13 14 15 11 H 0.000000 12 H 1.803519 0.000000 13 H 2.645163 2.750927 0.000000 14 H 4.459790 4.325045 4.951726 0.000000 15 H 2.355433 3.076598 1.799604 3.675902 0.000000 16 H 3.373945 3.818346 3.682930 1.808834 2.078538 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 1.317242 0.672877 -0.305270 2 6 0 0.461050 1.412794 0.471983 3 6 0 0.381807 -1.405426 0.515911 4 6 0 1.282105 -0.734331 -0.276485 5 1 0 1.861389 1.154317 -1.095497 6 1 0 1.809371 -1.276115 -1.039705 7 6 0 -1.530163 0.713427 -0.185536 8 1 0 -2.008964 1.183154 0.652434 9 1 0 -1.484744 1.273708 -1.090412 10 6 0 -1.521682 -0.663949 -0.273762 11 1 0 -2.050421 -1.248467 0.454078 12 1 0 -1.423388 -1.121915 -1.232188 13 1 0 0.293908 -2.473525 0.438633 14 1 0 0.399789 2.475860 0.329241 15 1 0 0.067229 -1.007015 1.456737 16 1 0 0.193674 1.067644 1.445630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440440 3.6165338 2.3538803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3398337546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602337003 A.U. after 13 cycles Convg = 0.7028D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003007655 0.014621145 -0.001651717 2 6 -0.003277865 -0.001386398 -0.003261996 3 6 -0.002016523 -0.000626506 -0.004036526 4 6 0.005158468 -0.012459020 0.000651527 5 1 -0.000410965 -0.000134878 -0.000422382 6 1 0.000037145 -0.000284908 0.000494979 7 6 -0.002264951 0.005087832 0.004000308 8 1 0.000064731 -0.001712479 -0.001717097 9 1 0.000122005 -0.006495133 -0.000036158 10 6 0.004287444 0.000693584 0.003834274 11 1 0.000495042 0.000623522 0.000882159 12 1 -0.003787006 0.001460103 -0.000630752 13 1 -0.000499454 -0.000113460 -0.000495442 14 1 0.000904424 0.000253725 0.000966252 15 1 0.000671084 -0.000796608 0.001474163 16 1 0.003524074 0.001269477 -0.000051592 ------------------------------------------------------------------- Cartesian Forces: Max 0.014621145 RMS 0.003591472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012492792 RMS 0.001570914 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 18 19 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 --- -0.10440 -0.00011 0.00492 0.00910 0.01145 Eigenvalues --- 0.01166 0.01229 0.01389 0.01567 0.02104 Eigenvalues --- 0.02281 0.02464 0.02747 0.02837 0.04128 Eigenvalues --- 0.04652 0.04924 0.05564 0.05911 0.06389 Eigenvalues --- 0.06773 0.07218 0.07598 0.08594 0.10260 Eigenvalues --- 0.11457 0.15310 0.17511 0.19871 0.23239 Eigenvalues --- 0.25071 0.28983 0.29891 0.30167 0.30423 Eigenvalues --- 0.30611 0.31928 0.35553 0.40600 0.40856 Eigenvalues --- 0.40998 0.41792 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R8 1 -0.41591 -0.40002 0.25457 -0.23653 0.23449 R16 A18 A29 D27 R10 1 0.22987 0.19961 0.16731 -0.15377 -0.15347 RFO step: Lambda0=1.720935761D-04 Lambda=-2.73727839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.04956238 RMS(Int)= 0.00209239 Iteration 2 RMS(Cart)= 0.00178596 RMS(Int)= 0.00109123 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00109123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59427 0.00061 0.00000 -0.00027 -0.00035 2.59392 R2 2.66062 -0.01249 0.00000 -0.03848 -0.03832 2.62230 R3 2.02856 0.00044 0.00000 0.00167 0.00167 2.03024 R4 4.17727 -0.00156 0.00000 -0.11003 -0.11166 4.06561 R5 4.72300 -0.00121 0.00000 -0.04370 -0.04275 4.68025 R6 2.03024 -0.00013 0.00000 -0.00061 -0.00061 2.02963 R7 2.01644 0.00274 0.00000 0.01843 0.01940 2.03584 R8 2.59712 -0.00069 0.00000 -0.01238 -0.01212 2.58499 R9 4.13873 -0.00185 0.00000 0.09076 0.09071 4.22945 R10 4.77879 -0.00087 0.00000 -0.11580 -0.11727 4.66151 R11 2.03050 0.00010 0.00000 -0.00138 -0.00138 2.02911 R12 2.02019 0.00168 0.00000 -0.00059 -0.00001 2.02018 R13 2.03006 -0.00017 0.00000 0.00015 0.00015 2.03021 R14 2.02834 -0.00009 0.00000 0.00122 0.00122 2.02956 R15 2.01305 0.00418 0.00000 0.02510 0.02540 2.03845 R16 2.60825 0.00060 0.00000 -0.00731 -0.00636 2.60188 R17 4.53447 -0.00010 0.00000 0.00722 0.00807 4.54254 R18 2.02737 0.00090 0.00000 0.00215 0.00215 2.02952 R19 2.01588 0.00349 0.00000 0.00570 0.00734 2.02322 R20 4.48664 -0.00027 0.00000 -0.05829 -0.05774 4.42890 R21 5.63670 -0.00096 0.00000 -0.09291 -0.09425 5.54245 A1 2.10779 0.00179 0.00000 0.01012 0.01003 2.11782 A2 2.08426 -0.00072 0.00000 -0.00481 -0.00523 2.07903 A3 2.06685 -0.00091 0.00000 0.00368 0.00326 2.07011 A4 1.79555 -0.00079 0.00000 -0.00091 -0.00209 1.79347 A5 1.67260 0.00041 0.00000 -0.03722 -0.03784 1.63476 A6 2.08708 0.00114 0.00000 0.00463 0.00423 2.09131 A7 2.09272 -0.00056 0.00000 -0.02649 -0.02635 2.06637 A8 1.79484 0.00044 0.00000 0.00788 0.00834 1.80318 A9 1.49835 -0.00113 0.00000 0.02933 0.03061 1.52896 A10 1.93620 0.00081 0.00000 0.07420 0.07341 2.00961 A11 2.01197 -0.00055 0.00000 -0.00539 -0.00707 2.00491 A12 1.76822 -0.00007 0.00000 -0.00022 -0.00249 1.76572 A13 1.58512 -0.00005 0.00000 0.01864 0.02039 1.60551 A14 2.09154 0.00038 0.00000 0.01289 0.01260 2.10414 A15 2.11554 -0.00070 0.00000 0.00106 0.00110 2.11664 A16 1.81266 0.00003 0.00000 0.02738 0.02795 1.84061 A17 1.57413 -0.00073 0.00000 -0.00002 -0.00018 1.57395 A18 1.93534 0.00126 0.00000 -0.06047 -0.06255 1.87279 A19 1.99291 0.00014 0.00000 0.00471 0.00392 1.99683 A20 2.11319 0.00137 0.00000 0.00188 0.00231 2.11550 A21 2.06837 -0.00088 0.00000 0.00419 0.00375 2.07212 A22 2.07702 -0.00036 0.00000 -0.00129 -0.00158 2.07544 A23 1.60195 0.00024 0.00000 -0.00600 -0.00610 1.59585 A24 1.90626 -0.00056 0.00000 0.00370 0.00159 1.90785 A25 2.03981 -0.00322 0.00000 -0.02257 -0.02388 2.01593 A26 2.08216 0.00058 0.00000 0.00524 0.00536 2.08752 A27 1.29237 -0.00015 0.00000 0.03114 0.03333 1.32570 A28 2.06044 0.00298 0.00000 0.00525 0.00661 2.06705 A29 2.05914 -0.00075 0.00000 0.04303 0.04126 2.10041 A30 1.89668 -0.00065 0.00000 0.00551 0.00199 1.89867 A31 1.57007 0.00056 0.00000 0.04197 0.04237 1.61244 A32 1.03431 -0.00056 0.00000 0.00180 0.00170 1.03601 A33 2.09130 0.00053 0.00000 0.00071 -0.00044 2.09086 A34 2.07878 0.00004 0.00000 0.01152 0.01240 2.09118 A35 1.67269 -0.00049 0.00000 0.04029 0.03911 1.71180 A36 2.00539 -0.00026 0.00000 0.02170 0.01940 2.02479 A37 1.32494 0.00019 0.00000 0.00623 0.00731 1.33225 A38 1.78099 -0.00043 0.00000 -0.04714 -0.04760 1.73339 A39 2.13075 -0.00013 0.00000 -0.11555 -0.11560 2.01515 A40 2.36617 0.00016 0.00000 -0.02607 -0.02892 2.33725 A41 0.76537 -0.00090 0.00000 -0.00139 -0.00021 0.76517 A42 1.37546 -0.00078 0.00000 -0.00670 -0.00848 1.36698 D1 -1.00843 -0.00027 0.00000 -0.04671 -0.04665 -1.05508 D2 -1.43673 -0.00179 0.00000 -0.04499 -0.04360 -1.48034 D3 -2.98185 -0.00082 0.00000 -0.05818 -0.05770 -3.03954 D4 0.62687 -0.00075 0.00000 0.00863 0.00878 0.63565 D5 1.89447 0.00039 0.00000 -0.00280 -0.00325 1.89122 D6 1.46616 -0.00113 0.00000 -0.00108 -0.00020 1.46596 D7 -0.07895 -0.00015 0.00000 -0.01427 -0.01429 -0.09324 D8 -2.75342 -0.00008 0.00000 0.05254 0.05218 -2.70124 D9 0.01370 0.00016 0.00000 0.00142 0.00128 0.01498 D10 2.91644 0.00071 0.00000 0.02406 0.02361 2.94005 D11 -2.89152 -0.00052 0.00000 -0.04091 -0.04077 -2.93229 D12 0.01121 0.00003 0.00000 -0.01827 -0.01843 -0.00722 D13 2.91351 -0.00039 0.00000 0.10408 0.10376 3.01728 D14 0.78485 -0.00098 0.00000 0.10002 0.10015 0.88500 D15 -1.19059 0.00074 0.00000 0.11230 0.11125 -1.07935 D16 2.96393 0.00014 0.00000 0.10824 0.10763 3.07157 D17 -1.35292 0.00130 0.00000 -0.03582 -0.03605 -1.38896 D18 0.57071 0.00210 0.00000 -0.04504 -0.04836 0.52234 D19 2.23660 0.00092 0.00000 0.02535 0.02398 2.26058 D20 1.03978 0.00020 0.00000 -0.04486 -0.04474 0.99504 D21 -1.86180 -0.00028 0.00000 -0.06835 -0.06783 -1.92963 D22 1.43521 0.00122 0.00000 -0.01592 -0.01753 1.41768 D23 -1.46637 0.00074 0.00000 -0.03941 -0.04062 -1.50699 D24 3.01806 0.00036 0.00000 -0.00498 -0.00542 3.01264 D25 0.11648 -0.00012 0.00000 -0.02847 -0.02851 0.08797 D26 -0.57519 -0.00006 0.00000 0.04416 0.04383 -0.53136 D27 2.80642 -0.00055 0.00000 0.02067 0.02074 2.82715 D28 -0.99065 0.00153 0.00000 0.11015 0.10896 -0.88169 D29 -3.11381 0.00088 0.00000 0.09161 0.09144 -3.02236 D30 -1.29736 0.00012 0.00000 0.01030 0.01016 -1.28720 D31 3.11288 0.00114 0.00000 0.08454 0.08393 -3.08637 D32 0.98973 0.00048 0.00000 0.06600 0.06641 1.05614 D33 2.80617 -0.00028 0.00000 -0.01531 -0.01487 2.79130 D34 0.11711 -0.00068 0.00000 -0.11473 -0.11411 0.00300 D35 1.88195 -0.00018 0.00000 -0.05878 -0.06017 1.82178 D36 -1.76589 0.00044 0.00000 0.02149 0.02014 -1.74575 D37 0.53644 -0.00011 0.00000 -0.08870 -0.09048 0.44595 D38 -1.68933 -0.00090 0.00000 -0.11227 -0.11020 -1.79952 D39 0.07551 -0.00039 0.00000 -0.05632 -0.05625 0.01926 D40 2.71086 0.00023 0.00000 0.02395 0.02405 2.73492 D41 -1.27000 -0.00032 0.00000 -0.08623 -0.08657 -1.35656 D42 1.93360 -0.00079 0.00000 -0.07914 -0.07763 1.85598 D43 -2.58474 -0.00029 0.00000 -0.02319 -0.02368 -2.60842 D44 0.05061 0.00033 0.00000 0.05708 0.05663 0.10723 D45 2.35293 -0.00021 0.00000 -0.05311 -0.05400 2.29893 D46 1.71542 -0.00171 0.00000 0.00266 0.00351 1.71893 D47 -3.12505 -0.00093 0.00000 0.08309 0.08343 -3.04162 D48 0.60347 0.00030 0.00000 0.18315 0.18080 0.78427 D49 2.20763 -0.00098 0.00000 0.00605 0.00591 2.21354 Item Value Threshold Converged? Maximum Force 0.012493 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.206806 0.001800 NO RMS Displacement 0.049664 0.001200 NO Predicted change in Energy=-1.513734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073376 0.303763 0.358635 2 6 0 1.406527 -0.017808 0.299851 3 6 0 0.543619 2.656906 0.283891 4 6 0 -0.351090 1.624914 0.359334 5 1 0 -0.657918 -0.471440 0.222588 6 1 0 -1.395727 1.831668 0.217231 7 6 0 2.022547 0.849829 -1.570004 8 1 0 3.052245 0.621043 -1.367892 9 1 0 1.495205 0.125798 -2.171073 10 6 0 1.614582 2.163962 -1.618543 11 1 0 2.330640 2.950845 -1.471930 12 1 0 0.732430 2.427669 -2.164933 13 1 0 0.202034 3.668072 0.166306 14 1 0 1.704480 -1.045388 0.205798 15 1 0 1.529099 2.567729 0.688505 16 1 0 2.108828 0.611788 0.820430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372645 0.000000 3 C 2.400833 2.810509 0.000000 4 C 1.387664 2.406509 1.367920 0.000000 5 H 1.074355 2.115108 3.351715 2.123097 0.000000 6 H 2.124325 3.358573 2.108679 1.074341 2.418408 7 C 2.795908 2.151426 2.981557 3.155511 3.484828 8 H 3.457632 2.428556 3.628544 3.946360 4.181920 9 H 2.907351 2.476682 3.652242 3.472623 3.274484 10 C 3.121681 2.912669 2.238127 2.840147 3.936923 11 H 3.931062 3.578560 2.522449 3.507605 4.849217 12 H 3.363588 3.536937 2.466767 2.861880 4.004767 13 H 3.372257 3.879993 1.073761 2.125488 4.228267 14 H 2.122279 1.074032 3.880809 3.373344 2.431177 15 H 2.711732 2.617456 1.069035 2.128936 3.773151 16 H 2.109786 1.077321 2.630639 2.700042 3.030789 6 7 8 9 10 6 H 0.000000 7 C 3.980303 0.000000 8 H 4.874699 1.073998 0.000000 9 H 4.119645 1.078700 1.820643 0.000000 10 C 3.541532 1.376857 2.123746 2.115100 0.000000 11 H 4.241654 2.125749 2.441212 3.027812 1.073974 12 H 3.249457 2.123187 3.046427 2.424969 1.070643 13 H 2.434710 3.777768 4.445430 4.436590 2.728246 14 H 4.229524 2.616580 2.658940 2.658005 3.692727 15 H 3.052621 2.880197 3.215327 3.760500 2.343674 16 H 3.759503 2.403807 2.383040 3.092218 2.932936 11 12 13 14 15 11 H 0.000000 12 H 1.818857 0.000000 13 H 2.780143 2.693436 0.000000 14 H 4.379124 4.315944 4.947283 0.000000 15 H 2.335963 2.965874 1.801262 3.649436 0.000000 16 H 3.282576 3.755568 3.661230 1.813148 2.044308 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 1.192994 0.827718 -0.292077 2 6 0 0.238476 1.423017 0.494477 3 6 0 0.599735 -1.364168 0.487458 4 6 0 1.376219 -0.547791 -0.288303 5 1 0 1.682763 1.409844 -1.050691 6 1 0 1.996038 -0.988185 -1.047306 7 6 0 -1.586673 0.535636 -0.219680 8 1 0 -2.151846 0.999905 0.566771 9 1 0 -1.572068 1.067999 -1.157747 10 6 0 -1.449060 -0.834160 -0.241064 11 1 0 -1.921680 -1.429929 0.517295 12 1 0 -1.232974 -1.333137 -1.163346 13 1 0 0.668828 -2.431771 0.395741 14 1 0 0.053040 2.477032 0.403867 15 1 0 0.195627 -1.025891 1.417566 16 1 0 0.052127 1.012621 1.472982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4899599 3.6335421 2.3676082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0413381738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602067910 A.U. after 14 cycles Convg = 0.4742D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005070816 -0.004461219 0.002318690 2 6 0.003300782 0.003266714 0.003310912 3 6 0.007331061 0.002629591 -0.004598467 4 6 -0.001782139 -0.000271862 -0.000058068 5 1 -0.000150064 0.000209934 -0.001883678 6 1 -0.000103781 -0.000315771 0.000201011 7 6 -0.003633584 -0.006303963 -0.000546267 8 1 0.000420699 0.000198674 -0.002207810 9 1 0.003174208 0.001154227 0.005369194 10 6 -0.004483371 0.005261571 0.002838996 11 1 -0.001631787 0.000627207 0.001020250 12 1 0.002803414 0.000757909 -0.003376577 13 1 -0.000695563 -0.000037458 -0.000903326 14 1 0.000432016 0.000069505 -0.000452451 15 1 -0.000782332 0.000311549 0.003994834 16 1 0.000871258 -0.003096607 -0.005027243 ------------------------------------------------------------------- Cartesian Forces: Max 0.007331061 RMS 0.002903575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004509419 RMS 0.001232764 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 18 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 --- -0.10495 0.00274 0.00828 0.01071 0.01138 Eigenvalues --- 0.01166 0.01337 0.01437 0.01638 0.02120 Eigenvalues --- 0.02304 0.02472 0.02738 0.02861 0.04080 Eigenvalues --- 0.04662 0.04924 0.05541 0.05936 0.06370 Eigenvalues --- 0.06892 0.07168 0.07685 0.08629 0.10362 Eigenvalues --- 0.11585 0.15326 0.17694 0.19956 0.23493 Eigenvalues --- 0.25657 0.28971 0.29939 0.30175 0.30449 Eigenvalues --- 0.30591 0.32253 0.36030 0.40617 0.40925 Eigenvalues --- 0.41167 0.41913 Eigenvectors required to have negative eigenvalues: R4 R9 R1 R8 R2 1 0.41222 0.40881 -0.25307 -0.23766 0.23121 R16 A18 A29 R10 D27 1 -0.23005 -0.19710 -0.16446 0.16420 0.15464 RFO step: Lambda0=1.939453277D-04 Lambda=-2.19377845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02018096 RMS(Int)= 0.00076626 Iteration 2 RMS(Cart)= 0.00061136 RMS(Int)= 0.00040056 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00040056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59392 0.00384 0.00000 -0.00288 -0.00299 2.59093 R2 2.62230 0.00247 0.00000 0.01100 0.01101 2.63332 R3 2.03024 0.00019 0.00000 -0.00005 -0.00005 2.03019 R4 4.06561 0.00050 0.00000 0.08574 0.08496 4.15057 R5 4.68025 -0.00230 0.00000 0.01045 0.01083 4.69108 R6 2.02963 0.00009 0.00000 0.00036 0.00036 2.02998 R7 2.03584 -0.00228 0.00000 -0.01169 -0.01118 2.02466 R8 2.58499 0.00451 0.00000 0.00557 0.00568 2.59067 R9 4.22945 -0.00274 0.00000 -0.05326 -0.05295 4.17650 R10 4.66151 -0.00029 0.00000 0.03420 0.03391 4.69543 R11 2.02911 0.00028 0.00000 0.00083 0.00083 2.02994 R12 2.02018 -0.00002 0.00000 0.00244 0.00280 2.02298 R13 2.03021 0.00001 0.00000 -0.00010 -0.00010 2.03011 R14 2.02956 -0.00005 0.00000 -0.00053 -0.00053 2.02903 R15 2.03845 -0.00390 0.00000 -0.01446 -0.01460 2.02385 R16 2.60188 0.00414 0.00000 0.00262 0.00198 2.60386 R17 4.54254 -0.00184 0.00000 -0.04348 -0.04346 4.49908 R18 2.02952 -0.00049 0.00000 -0.00072 -0.00072 2.02879 R19 2.02322 -0.00101 0.00000 0.00090 0.00112 2.02435 R20 4.42890 0.00163 0.00000 0.06466 0.06455 4.49345 R21 5.54245 0.00149 0.00000 -0.02700 -0.02671 5.51574 A1 2.11782 -0.00217 0.00000 -0.00346 -0.00407 2.11375 A2 2.07903 0.00116 0.00000 0.00103 0.00109 2.08012 A3 2.07011 0.00086 0.00000 -0.00259 -0.00244 2.06767 A4 1.79347 -0.00010 0.00000 -0.01256 -0.01181 1.78166 A5 1.63476 0.00042 0.00000 -0.00267 -0.00201 1.63275 A6 2.09131 -0.00042 0.00000 0.00459 0.00409 2.09539 A7 2.06637 0.00168 0.00000 0.03585 0.03436 2.10072 A8 1.80318 -0.00029 0.00000 0.00300 0.00244 1.80562 A9 1.52896 -0.00031 0.00000 -0.00126 -0.00153 1.52743 A10 2.00961 -0.00155 0.00000 -0.06939 -0.06912 1.94049 A11 2.00491 -0.00065 0.00000 -0.00375 -0.00473 2.00018 A12 1.76572 -0.00022 0.00000 0.00457 0.00471 1.77043 A13 1.60551 0.00017 0.00000 0.00801 0.00863 1.61414 A14 2.10414 -0.00009 0.00000 -0.00859 -0.00876 2.09538 A15 2.11664 -0.00089 0.00000 -0.00732 -0.00779 2.10884 A16 1.84061 -0.00050 0.00000 -0.02461 -0.02482 1.81579 A17 1.57395 -0.00075 0.00000 -0.02987 -0.03008 1.54387 A18 1.87279 0.00192 0.00000 0.05444 0.05415 1.92693 A19 1.99683 0.00047 0.00000 0.00264 0.00243 1.99926 A20 2.11550 0.00083 0.00000 0.00211 0.00186 2.11736 A21 2.07212 -0.00069 0.00000 -0.00463 -0.00452 2.06760 A22 2.07544 -0.00011 0.00000 0.00158 0.00172 2.07716 A23 1.59585 0.00044 0.00000 -0.00018 -0.00027 1.59558 A24 1.90785 0.00013 0.00000 -0.00530 -0.00548 1.90237 A25 2.01593 -0.00105 0.00000 -0.00835 -0.00859 2.00734 A26 2.08752 -0.00114 0.00000 0.00013 -0.00007 2.08744 A27 1.32570 0.00018 0.00000 -0.01139 -0.01105 1.31465 A28 2.06705 0.00202 0.00000 0.02623 0.02586 2.09291 A29 2.10041 -0.00101 0.00000 -0.03537 -0.03581 2.06460 A30 1.89867 0.00000 0.00000 0.00504 0.00463 1.90330 A31 1.61244 -0.00080 0.00000 -0.01923 -0.01920 1.59324 A32 1.03601 0.00075 0.00000 0.01080 0.01021 1.04622 A33 2.09086 0.00038 0.00000 0.00081 0.00048 2.09135 A34 2.09118 0.00048 0.00000 0.00184 0.00205 2.09323 A35 1.71180 -0.00035 0.00000 0.00061 0.00085 1.71265 A36 2.02479 -0.00119 0.00000 -0.01589 -0.01629 2.00850 A37 1.33225 -0.00036 0.00000 -0.01390 -0.01387 1.31838 A38 1.73339 0.00041 0.00000 -0.00919 -0.00881 1.72458 A39 2.01515 0.00136 0.00000 0.04099 0.04018 2.05533 A40 2.33725 0.00163 0.00000 0.04836 0.04791 2.38516 A41 0.76517 0.00066 0.00000 0.00802 0.00840 0.77357 A42 1.36698 0.00131 0.00000 0.04788 0.04742 1.41440 D1 -1.05508 -0.00001 0.00000 0.02424 0.02399 -1.03108 D2 -1.48034 0.00051 0.00000 0.02457 0.02478 -1.45556 D3 -3.03954 0.00065 0.00000 0.02729 0.02748 -3.01206 D4 0.63565 -0.00039 0.00000 -0.04646 -0.04702 0.58863 D5 1.89122 -0.00077 0.00000 -0.00591 -0.00615 1.88507 D6 1.46596 -0.00025 0.00000 -0.00558 -0.00537 1.46059 D7 -0.09324 -0.00011 0.00000 -0.00286 -0.00266 -0.09591 D8 -2.70124 -0.00115 0.00000 -0.07662 -0.07717 -2.77840 D9 0.01498 -0.00016 0.00000 -0.01550 -0.01570 -0.00073 D10 2.94005 -0.00004 0.00000 -0.02039 -0.02042 2.91963 D11 -2.93229 0.00056 0.00000 0.01411 0.01384 -2.91845 D12 -0.00722 0.00068 0.00000 0.00922 0.00913 0.00191 D13 3.01728 0.00039 0.00000 -0.00817 -0.00796 3.00932 D14 0.88500 0.00141 0.00000 -0.00691 -0.00640 0.87860 D15 -1.07935 -0.00026 0.00000 -0.00735 -0.00760 -1.08695 D16 3.07157 0.00076 0.00000 -0.00609 -0.00605 3.06552 D17 -1.38896 0.00076 0.00000 0.04842 0.04987 -1.33910 D18 0.52234 0.00134 0.00000 0.01826 0.01820 0.54055 D19 2.26058 -0.00025 0.00000 -0.02351 -0.02261 2.23797 D20 0.99504 0.00090 0.00000 0.03208 0.03232 1.02735 D21 -1.92963 0.00084 0.00000 0.03773 0.03781 -1.89182 D22 1.41768 0.00083 0.00000 0.03046 0.03049 1.44817 D23 -1.50699 0.00078 0.00000 0.03611 0.03599 -1.47101 D24 3.01264 0.00005 0.00000 0.00006 0.00029 3.01293 D25 0.08797 0.00000 0.00000 0.00571 0.00578 0.09375 D26 -0.53136 -0.00134 0.00000 -0.03833 -0.03829 -0.56966 D27 2.82715 -0.00140 0.00000 -0.03268 -0.03280 2.79435 D28 -0.88169 -0.00032 0.00000 -0.01352 -0.01381 -0.89550 D29 -3.02236 -0.00038 0.00000 -0.00747 -0.00734 -3.02970 D30 -1.28720 0.00053 0.00000 -0.00736 -0.00693 -1.29413 D31 -3.08637 0.00012 0.00000 0.00499 0.00464 -3.08173 D32 1.05614 0.00005 0.00000 0.01104 0.01112 1.06726 D33 2.79130 0.00096 0.00000 0.01115 0.01152 2.80283 D34 0.00300 0.00008 0.00000 0.00800 0.00809 0.01108 D35 1.82178 -0.00074 0.00000 -0.01231 -0.01261 1.80917 D36 -1.74575 -0.00189 0.00000 -0.05120 -0.05156 -1.79731 D37 0.44595 -0.00014 0.00000 0.00335 0.00289 0.44885 D38 -1.79952 0.00001 0.00000 0.01169 0.01211 -1.78741 D39 0.01926 -0.00081 0.00000 -0.00862 -0.00859 0.01067 D40 2.73492 -0.00197 0.00000 -0.04751 -0.04754 2.68738 D41 -1.35656 -0.00021 0.00000 0.00704 0.00692 -1.34965 D42 1.85598 0.00066 0.00000 -0.02403 -0.02379 1.83219 D43 -2.60842 -0.00016 0.00000 -0.04434 -0.04449 -2.65291 D44 0.10723 -0.00131 0.00000 -0.08323 -0.08344 0.02380 D45 2.29893 0.00044 0.00000 -0.02868 -0.02898 2.26995 D46 1.71893 0.00022 0.00000 -0.04069 -0.04033 1.67860 D47 -3.04162 -0.00082 0.00000 -0.05574 -0.05568 -3.09729 D48 0.78427 -0.00150 0.00000 -0.07773 -0.07867 0.70560 D49 2.21354 -0.00022 0.00000 -0.05133 -0.05109 2.16245 Item Value Threshold Converged? Maximum Force 0.004509 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.076148 0.001800 NO RMS Displacement 0.020191 0.001200 NO Predicted change in Energy=-1.096120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069073 0.294102 0.379594 2 6 0 1.399034 -0.034724 0.325851 3 6 0 0.559652 2.651152 0.275818 4 6 0 -0.345280 1.624326 0.354326 5 1 0 -0.666934 -0.474429 0.231821 6 1 0 -1.386105 1.833374 0.189764 7 6 0 2.017838 0.862913 -1.580833 8 1 0 3.049124 0.640056 -1.381701 9 1 0 1.495867 0.120745 -2.149797 10 6 0 1.599481 2.175315 -1.615453 11 1 0 2.307486 2.965894 -1.453250 12 1 0 0.739862 2.447246 -2.193949 13 1 0 0.217824 3.660208 0.138475 14 1 0 1.695590 -1.062379 0.226212 15 1 0 1.525920 2.566660 0.728801 16 1 0 2.132445 0.598892 0.782514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371062 0.000000 3 C 2.409797 2.814426 0.000000 4 C 1.393492 2.407465 1.370926 0.000000 5 H 1.074329 2.114333 3.357932 2.126791 0.000000 6 H 2.126719 3.356383 2.112377 1.074290 2.417629 7 C 2.822145 2.196386 2.961631 3.147843 3.504596 8 H 3.478872 2.468574 3.604073 3.937582 4.201740 9 H 2.909230 2.482414 3.628094 3.452711 3.271704 10 C 3.140275 2.948408 2.210107 2.822360 3.945909 11 H 3.938056 3.604746 2.478641 3.479124 4.849996 12 H 3.421858 3.597787 2.484713 2.889366 4.049644 13 H 3.378008 3.883670 1.074200 2.123322 4.229271 14 H 2.123470 1.074220 3.883700 3.376381 2.434592 15 H 2.721924 2.635464 1.070517 2.128289 3.782039 16 H 2.124323 1.071402 2.634803 2.715508 3.048247 6 7 8 9 10 6 H 0.000000 7 C 3.957731 0.000000 8 H 4.854355 1.073717 0.000000 9 H 4.088081 1.070974 1.808939 0.000000 10 C 3.505632 1.377904 2.124411 2.125445 0.000000 11 H 4.198179 2.126665 2.442267 3.039536 1.073590 12 H 3.252485 2.125852 3.042757 2.446651 1.071238 13 H 2.431572 3.744453 4.410047 4.404246 2.681445 14 H 4.228895 2.660075 2.704759 2.661783 3.726074 15 H 3.050927 2.911897 3.238236 3.777530 2.377833 16 H 3.775645 2.380809 2.350707 3.038471 2.918802 11 12 13 14 15 11 H 0.000000 12 H 1.809717 0.000000 13 H 2.717047 2.680298 0.000000 14 H 4.407039 4.368989 4.949174 0.000000 15 H 2.351931 3.028962 1.804286 3.667602 0.000000 16 H 3.260671 3.770283 3.667727 1.805584 2.059823 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 1.277754 0.723842 -0.292941 2 6 0 0.390956 1.412891 0.493578 3 6 0 0.458522 -1.400723 0.495858 4 6 0 1.309941 -0.669278 -0.291233 5 1 0 1.808145 1.247392 -1.066739 6 1 0 1.865463 -1.169554 -1.062735 7 6 0 -1.542857 0.659687 -0.225561 8 1 0 -2.064893 1.171730 0.560670 9 1 0 -1.462336 1.203513 -1.144667 10 6 0 -1.511484 -0.717811 -0.237135 11 1 0 -2.016387 -1.269896 0.532846 12 1 0 -1.384678 -1.241838 -1.162806 13 1 0 0.417657 -2.469450 0.395576 14 1 0 0.297409 2.478262 0.392670 15 1 0 0.137124 -1.030693 1.447587 16 1 0 0.105496 1.028881 1.452198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4610290 3.6263148 2.3605312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6955377711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603172435 A.U. after 14 cycles Convg = 0.5067D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054578 0.001053398 0.000134543 2 6 0.001483105 0.000080080 -0.000617438 3 6 0.001349940 0.000127919 -0.001855929 4 6 -0.000043360 -0.000970619 0.000807036 5 1 0.000121058 -0.000023801 -0.000321916 6 1 -0.000032145 0.000022125 -0.000147968 7 6 -0.000385765 -0.000522971 0.001192098 8 1 0.000256894 0.000104243 -0.000236100 9 1 -0.000338404 -0.000029745 0.000399266 10 6 -0.001706345 0.000896557 0.000678694 11 1 0.000091573 -0.000014888 0.000379006 12 1 0.000617405 -0.000163752 -0.000390256 13 1 -0.000154409 -0.000041349 -0.000450624 14 1 -0.000101019 -0.000066591 -0.000175553 15 1 -0.000255223 0.000199513 0.000816850 16 1 0.000151275 -0.000650121 -0.000211709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855929 RMS 0.000653897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000891575 RMS 0.000238281 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 17 18 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 --- -0.10069 0.00192 0.00826 0.00956 0.01173 Eigenvalues --- 0.01222 0.01291 0.01435 0.01593 0.02138 Eigenvalues --- 0.02259 0.02302 0.02505 0.02943 0.04048 Eigenvalues --- 0.04599 0.04915 0.05534 0.05901 0.06278 Eigenvalues --- 0.06797 0.07259 0.07663 0.08617 0.10327 Eigenvalues --- 0.11516 0.15353 0.17912 0.19897 0.23524 Eigenvalues --- 0.25543 0.29241 0.29924 0.30172 0.30444 Eigenvalues --- 0.30704 0.32050 0.36006 0.40669 0.40908 Eigenvalues --- 0.41129 0.42426 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R16 R2 1 -0.42118 -0.40725 0.25005 0.23218 -0.23110 R8 A18 R10 A29 D27 1 0.23055 0.20608 -0.17231 0.16290 -0.15707 RFO step: Lambda0=3.279070728D-05 Lambda=-1.25640231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01115373 RMS(Int)= 0.00010192 Iteration 2 RMS(Cart)= 0.00009658 RMS(Int)= 0.00003226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59093 0.00087 0.00000 -0.00437 -0.00438 2.58655 R2 2.63332 -0.00051 0.00000 0.00175 0.00176 2.63508 R3 2.03019 -0.00002 0.00000 -0.00035 -0.00035 2.02984 R4 4.15057 -0.00062 0.00000 0.01632 0.01629 4.16686 R5 4.69108 -0.00043 0.00000 0.00722 0.00723 4.69832 R6 2.02998 0.00005 0.00000 0.00027 0.00027 2.03025 R7 2.02466 -0.00024 0.00000 0.00066 0.00066 2.02532 R8 2.59067 0.00054 0.00000 -0.00535 -0.00534 2.58533 R9 4.17650 -0.00089 0.00000 -0.00850 -0.00858 4.16792 R10 4.69543 -0.00040 0.00000 0.00364 0.00369 4.69911 R11 2.02994 0.00007 0.00000 0.00021 0.00021 2.03016 R12 2.02298 0.00001 0.00000 0.00163 0.00167 2.02465 R13 2.03011 0.00006 0.00000 0.00013 0.00013 2.03024 R14 2.02903 0.00018 0.00000 0.00068 0.00068 2.02971 R15 2.02385 0.00010 0.00000 0.00126 0.00128 2.02512 R16 2.60386 0.00018 0.00000 -0.00365 -0.00365 2.60021 R17 4.49908 -0.00033 0.00000 0.01065 0.01068 4.50976 R18 2.02879 0.00011 0.00000 0.00071 0.00071 2.02950 R19 2.02435 -0.00029 0.00000 -0.00023 -0.00021 2.02414 R20 4.49345 0.00017 0.00000 0.01131 0.01131 4.50476 R21 5.51574 0.00038 0.00000 0.00484 0.00481 5.52055 A1 2.11375 0.00013 0.00000 0.00334 0.00332 2.11707 A2 2.08012 -0.00019 0.00000 -0.00538 -0.00539 2.07473 A3 2.06767 0.00002 0.00000 0.00000 -0.00002 2.06765 A4 1.78166 -0.00032 0.00000 -0.00659 -0.00660 1.77505 A5 1.63275 -0.00033 0.00000 -0.01355 -0.01354 1.61920 A6 2.09539 0.00007 0.00000 -0.00273 -0.00276 2.09264 A7 2.10072 -0.00001 0.00000 0.00789 0.00790 2.10862 A8 1.80562 0.00004 0.00000 0.00013 0.00011 1.80574 A9 1.52743 -0.00001 0.00000 0.00473 0.00474 1.53216 A10 1.94049 0.00024 0.00000 -0.00138 -0.00138 1.93911 A11 2.00018 -0.00001 0.00000 -0.00081 -0.00085 1.99934 A12 1.77043 -0.00008 0.00000 0.00569 0.00566 1.77609 A13 1.61414 -0.00003 0.00000 0.01398 0.01397 1.62811 A14 2.09538 0.00004 0.00000 -0.00194 -0.00193 2.09345 A15 2.10884 -0.00016 0.00000 0.00069 0.00067 2.10951 A16 1.81579 -0.00018 0.00000 -0.01238 -0.01241 1.80338 A17 1.54387 -0.00020 0.00000 -0.02020 -0.02015 1.52372 A18 1.92693 0.00048 0.00000 0.00694 0.00683 1.93376 A19 1.99926 0.00001 0.00000 0.00016 0.00015 1.99941 A20 2.11736 0.00008 0.00000 -0.00032 -0.00033 2.11703 A21 2.06760 -0.00004 0.00000 -0.00141 -0.00143 2.06617 A22 2.07716 -0.00008 0.00000 -0.00024 -0.00026 2.07691 A23 1.59558 -0.00010 0.00000 -0.00362 -0.00360 1.59198 A24 1.90237 0.00024 0.00000 0.00073 0.00067 1.90304 A25 2.00734 0.00012 0.00000 0.00721 0.00720 2.01454 A26 2.08744 -0.00001 0.00000 0.00056 0.00056 2.08800 A27 1.31465 -0.00011 0.00000 -0.00091 -0.00091 1.31374 A28 2.09291 -0.00020 0.00000 -0.00394 -0.00395 2.08897 A29 2.06460 0.00003 0.00000 -0.00423 -0.00425 2.06034 A30 1.90330 0.00001 0.00000 0.00060 0.00050 1.90380 A31 1.59324 -0.00009 0.00000 -0.00351 -0.00349 1.58975 A32 1.04622 0.00026 0.00000 0.00467 0.00467 1.05089 A33 2.09135 -0.00001 0.00000 -0.00387 -0.00388 2.08747 A34 2.09323 -0.00008 0.00000 0.00184 0.00181 2.09504 A35 1.71265 0.00000 0.00000 0.00849 0.00845 1.72110 A36 2.00850 0.00000 0.00000 0.00057 0.00060 2.00910 A37 1.31838 -0.00009 0.00000 -0.01219 -0.01212 1.30626 A38 1.72458 -0.00001 0.00000 -0.01917 -0.01919 1.70538 A39 2.05533 0.00030 0.00000 0.00334 0.00324 2.05857 A40 2.38516 0.00033 0.00000 0.02125 0.02127 2.40643 A41 0.77357 0.00025 0.00000 0.00609 0.00614 0.77971 A42 1.41440 -0.00015 0.00000 0.00441 0.00436 1.41876 D1 -1.03108 0.00012 0.00000 0.00428 0.00430 -1.02678 D2 -1.45556 0.00007 0.00000 0.00771 0.00777 -1.44779 D3 -3.01206 0.00027 0.00000 0.01021 0.01023 -3.00184 D4 0.58863 0.00013 0.00000 -0.00040 -0.00041 0.58821 D5 1.88507 -0.00009 0.00000 -0.00621 -0.00621 1.87886 D6 1.46059 -0.00014 0.00000 -0.00278 -0.00274 1.45785 D7 -0.09591 0.00006 0.00000 -0.00028 -0.00028 -0.09619 D8 -2.77840 -0.00008 0.00000 -0.01089 -0.01092 -2.78933 D9 -0.00073 0.00005 0.00000 -0.00330 -0.00333 -0.00405 D10 2.91963 -0.00019 0.00000 -0.01355 -0.01358 2.90606 D11 -2.91845 0.00028 0.00000 0.00780 0.00782 -2.91063 D12 0.00191 0.00005 0.00000 -0.00244 -0.00243 -0.00052 D13 3.00932 -0.00008 0.00000 0.01223 0.01223 3.02155 D14 0.87860 -0.00009 0.00000 0.01297 0.01298 0.89158 D15 -1.08695 -0.00013 0.00000 0.00631 0.00630 -1.08065 D16 3.06552 -0.00014 0.00000 0.00705 0.00705 3.07256 D17 -1.33910 0.00026 0.00000 0.00603 0.00609 -1.33300 D18 0.54055 0.00000 0.00000 -0.00795 -0.00791 0.53263 D19 2.23797 0.00011 0.00000 -0.00340 -0.00338 2.23459 D20 1.02735 -0.00001 0.00000 0.00175 0.00177 1.02912 D21 -1.89182 0.00023 0.00000 0.01219 0.01222 -1.87960 D22 1.44817 -0.00002 0.00000 0.00480 0.00474 1.45291 D23 -1.47101 0.00021 0.00000 0.01524 0.01520 -1.45581 D24 3.01293 -0.00027 0.00000 -0.01055 -0.01057 3.00236 D25 0.09375 -0.00004 0.00000 -0.00011 -0.00011 0.09364 D26 -0.56966 -0.00053 0.00000 -0.01339 -0.01343 -0.58309 D27 2.79435 -0.00030 0.00000 -0.00295 -0.00298 2.79137 D28 -0.89550 0.00005 0.00000 0.01661 0.01659 -0.87891 D29 -3.02970 0.00010 0.00000 0.02215 0.02215 -3.00755 D30 -1.29413 0.00012 0.00000 0.00166 0.00166 -1.29247 D31 -3.08173 0.00011 0.00000 0.02148 0.02147 -3.06026 D32 1.06726 0.00016 0.00000 0.02702 0.02703 1.09429 D33 2.80283 0.00019 0.00000 0.00653 0.00655 2.80937 D34 0.01108 -0.00005 0.00000 -0.01883 -0.01881 -0.00773 D35 1.80917 -0.00016 0.00000 -0.02470 -0.02472 1.78445 D36 -1.79731 -0.00039 0.00000 -0.02811 -0.02812 -1.82543 D37 0.44885 -0.00005 0.00000 -0.01527 -0.01532 0.43352 D38 -1.78741 -0.00009 0.00000 -0.01507 -0.01503 -1.80245 D39 0.01067 -0.00020 0.00000 -0.02094 -0.02094 -0.01026 D40 2.68738 -0.00043 0.00000 -0.02435 -0.02434 2.66304 D41 -1.34965 -0.00009 0.00000 -0.01151 -0.01154 -1.36119 D42 1.83219 0.00007 0.00000 -0.02600 -0.02597 1.80621 D43 -2.65291 -0.00004 0.00000 -0.03188 -0.03188 -2.68479 D44 0.02380 -0.00027 0.00000 -0.03528 -0.03528 -0.01148 D45 2.26995 0.00007 0.00000 -0.02245 -0.02249 2.24746 D46 1.67860 0.00007 0.00000 -0.01446 -0.01443 1.66416 D47 -3.09729 0.00002 0.00000 -0.00636 -0.00644 -3.10373 D48 0.70560 -0.00050 0.00000 -0.00500 -0.00495 0.70065 D49 2.16245 -0.00004 0.00000 -0.01605 -0.01600 2.14645 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.053707 0.001800 NO RMS Displacement 0.011160 0.001200 NO Predicted change in Energy=-4.734651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075185 0.292787 0.387662 2 6 0 1.402772 -0.035978 0.333881 3 6 0 0.556387 2.649287 0.271615 4 6 0 -0.343766 1.622371 0.354474 5 1 0 -0.656749 -0.478601 0.235948 6 1 0 -1.383770 1.825871 0.177772 7 6 0 2.009287 0.865010 -1.585080 8 1 0 3.040362 0.631993 -1.394739 9 1 0 1.467447 0.129998 -2.145972 10 6 0 1.602580 2.179220 -1.612275 11 1 0 2.318177 2.959835 -1.433486 12 1 0 0.754486 2.465950 -2.200356 13 1 0 0.210309 3.654732 0.118455 14 1 0 1.696075 -1.064404 0.231093 15 1 0 1.518685 2.575603 0.736860 16 1 0 2.143411 0.595678 0.782339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368746 0.000000 3 C 2.407927 2.816184 0.000000 4 C 1.394422 2.408513 1.368100 0.000000 5 H 1.074144 2.108822 3.355094 2.127461 0.000000 6 H 2.126723 3.354947 2.109746 1.074358 2.417134 7 C 2.821329 2.205006 2.956667 3.142026 3.497024 8 H 3.476246 2.473058 3.607817 3.936104 4.190607 9 H 2.895547 2.486242 3.608542 3.429271 3.249022 10 C 3.145046 2.955427 2.205567 2.822489 3.947722 11 H 3.932014 3.596727 2.471379 3.474414 4.843556 12 H 3.447016 3.619706 2.486664 2.906018 4.074008 13 H 3.375411 3.884548 1.074312 2.119716 4.224930 14 H 2.119850 1.074361 3.884846 3.375637 2.424658 15 H 2.723395 2.645030 1.071401 2.126874 3.783066 16 H 2.127221 1.071751 2.645146 2.724557 3.048526 6 7 8 9 10 6 H 0.000000 7 C 3.942555 0.000000 8 H 4.844697 1.074078 0.000000 9 H 4.050335 1.071650 1.813950 0.000000 10 C 3.499631 1.375972 2.123312 2.121887 0.000000 11 H 4.193619 2.122896 2.437602 3.039631 1.073967 12 H 3.261493 2.125111 3.039350 2.442937 1.071129 13 H 2.426796 3.731072 4.408617 4.373988 2.666642 14 H 4.223976 2.668187 2.707065 2.670076 3.732003 15 H 3.049414 2.925444 3.261416 3.780784 2.383819 16 H 3.784162 2.386463 2.354891 3.041183 2.921350 11 12 13 14 15 11 H 0.000000 12 H 1.810288 0.000000 13 H 2.708230 2.661995 0.000000 14 H 4.399128 4.388841 4.948780 0.000000 15 H 2.344615 3.036982 1.805212 3.679255 0.000000 16 H 3.244944 3.784640 3.679054 1.805506 2.076645 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 -1.295541 -0.694702 -0.289686 2 6 0 -0.429187 -1.406823 0.495031 3 6 0 -0.424355 1.409355 0.492675 4 6 0 -1.291380 0.699711 -0.292417 5 1 0 -1.831713 -1.206629 -1.067011 6 1 0 -1.824629 1.210488 -1.072800 7 6 0 1.525226 -0.691539 -0.233451 8 1 0 2.036919 -1.228043 0.543708 9 1 0 1.415942 -1.217722 -1.160608 10 6 0 1.530314 0.684410 -0.227218 11 1 0 2.038006 1.209503 0.560139 12 1 0 1.435986 1.225095 -1.147043 13 1 0 -0.349540 2.475237 0.381112 14 1 0 -0.361458 -2.473526 0.386360 15 1 0 -0.123581 1.039884 1.452324 16 1 0 -0.126392 -1.036758 1.454206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4589963 3.6283674 2.3606144 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7357564269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603186307 A.U. after 14 cycles Convg = 0.3845D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001765479 0.001083376 -0.000225066 2 6 0.002742436 -0.000598771 -0.000019610 3 6 0.001926983 0.002507448 -0.000698941 4 6 -0.001303746 -0.002530542 0.000359972 5 1 -0.000377664 0.000062235 -0.000025355 6 1 -0.000063423 -0.000051561 0.000034862 7 6 -0.000572350 -0.001059681 0.000098173 8 1 -0.000408726 -0.000395308 0.000034209 9 1 0.000862208 0.000007416 0.000313004 10 6 -0.000096877 0.001408396 0.000527523 11 1 -0.000079237 0.000058772 -0.000270436 12 1 -0.000060967 -0.000155098 0.000419339 13 1 -0.000003603 0.000050459 0.000027297 14 1 0.000070862 0.000003571 -0.000063566 15 1 -0.000464537 -0.000004637 -0.000113006 16 1 -0.000405879 -0.000386075 -0.000398398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742436 RMS 0.000877918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002456935 RMS 0.000380840 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 17 18 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 --- -0.10215 -0.00073 0.00698 0.00962 0.01160 Eigenvalues --- 0.01197 0.01290 0.01422 0.01604 0.02055 Eigenvalues --- 0.02167 0.02315 0.02506 0.03074 0.04075 Eigenvalues --- 0.04576 0.04962 0.05517 0.05896 0.06337 Eigenvalues --- 0.06786 0.07266 0.07697 0.08605 0.10309 Eigenvalues --- 0.11479 0.15327 0.17927 0.20072 0.23533 Eigenvalues --- 0.25530 0.29246 0.29926 0.30173 0.30444 Eigenvalues --- 0.30711 0.31997 0.36144 0.40685 0.40904 Eigenvalues --- 0.41122 0.42717 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R16 R2 1 -0.44345 -0.39077 0.24673 0.23283 -0.22894 R8 A18 R10 D27 D26 1 0.22263 0.20986 -0.18746 -0.16460 -0.15933 RFO step: Lambda0=3.283795850D-05 Lambda=-7.70045999D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.07108831 RMS(Int)= 0.00394659 Iteration 2 RMS(Cart)= 0.00425593 RMS(Int)= 0.00181116 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00181115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00181115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58655 0.00223 0.00000 0.02613 0.02620 2.61275 R2 2.63508 -0.00050 0.00000 0.00368 0.00418 2.63925 R3 2.02984 0.00022 0.00000 0.00306 0.00306 2.03290 R4 4.16686 -0.00020 0.00000 0.02600 0.02436 4.19121 R5 4.69832 -0.00032 0.00000 0.05427 0.05650 4.75481 R6 2.03025 0.00002 0.00000 -0.00027 -0.00027 2.02997 R7 2.02532 -0.00037 0.00000 -0.01586 -0.01555 2.00977 R8 2.58533 0.00246 0.00000 0.02618 0.02663 2.61197 R9 4.16792 -0.00012 0.00000 0.06954 0.06559 4.23351 R10 4.69911 -0.00031 0.00000 -0.04148 -0.03913 4.65998 R11 2.03016 0.00004 0.00000 -0.00099 -0.00099 2.02916 R12 2.02465 -0.00036 0.00000 -0.00405 -0.00288 2.02178 R13 2.03024 0.00005 0.00000 -0.00004 -0.00004 2.03020 R14 2.02971 -0.00030 0.00000 -0.00575 -0.00575 2.02396 R15 2.02512 -0.00046 0.00000 -0.01395 -0.01377 2.01136 R16 2.60021 0.00122 0.00000 0.01283 0.01369 2.61390 R17 4.50976 -0.00027 0.00000 0.00397 0.00490 4.51466 R18 2.02950 -0.00006 0.00000 -0.00351 -0.00351 2.02599 R19 2.02414 -0.00007 0.00000 -0.00204 -0.00096 2.02318 R20 4.50476 -0.00007 0.00000 0.04108 0.04144 4.54621 R21 5.52055 0.00043 0.00000 -0.12686 -0.12950 5.39105 A1 2.11707 0.00013 0.00000 0.00578 0.00507 2.12214 A2 2.07473 0.00025 0.00000 0.00584 0.00625 2.08099 A3 2.06765 -0.00037 0.00000 -0.01372 -0.01382 2.05383 A4 1.77505 -0.00014 0.00000 -0.03951 -0.04301 1.73204 A5 1.61920 0.00007 0.00000 -0.08116 -0.08189 1.53731 A6 2.09264 0.00009 0.00000 0.00447 0.00457 2.09721 A7 2.10862 -0.00015 0.00000 0.00610 0.00819 2.11681 A8 1.80574 -0.00001 0.00000 0.00528 0.00694 1.81268 A9 1.53216 -0.00010 0.00000 0.04812 0.04951 1.58167 A10 1.93911 -0.00007 0.00000 -0.00454 -0.00719 1.93192 A11 1.99934 0.00012 0.00000 0.00825 0.00537 2.00471 A12 1.77609 -0.00019 0.00000 0.00017 -0.00287 1.77322 A13 1.62811 -0.00015 0.00000 0.05248 0.05134 1.67945 A14 2.09345 0.00017 0.00000 0.00370 0.00400 2.09745 A15 2.10951 -0.00028 0.00000 -0.01034 -0.00911 2.10040 A16 1.80338 0.00010 0.00000 -0.01230 -0.01200 1.79138 A17 1.52372 0.00011 0.00000 -0.05950 -0.05697 1.46675 A18 1.93376 0.00013 0.00000 -0.01856 -0.02093 1.91283 A19 1.99941 0.00010 0.00000 0.01595 0.01466 2.01406 A20 2.11703 -0.00001 0.00000 0.00910 0.00902 2.12605 A21 2.06617 -0.00008 0.00000 -0.00811 -0.00839 2.05778 A22 2.07691 0.00009 0.00000 -0.00183 -0.00180 2.07510 A23 1.59198 -0.00022 0.00000 -0.05290 -0.05146 1.54052 A24 1.90304 0.00004 0.00000 -0.00558 -0.01078 1.89226 A25 2.01454 -0.00053 0.00000 -0.03414 -0.03557 1.97898 A26 2.08800 0.00014 0.00000 0.01996 0.02008 2.10808 A27 1.31374 -0.00006 0.00000 0.01002 0.01279 1.32652 A28 2.08897 0.00041 0.00000 0.02791 0.02914 2.11811 A29 2.06034 -0.00004 0.00000 0.02871 0.02719 2.08753 A30 1.90380 0.00024 0.00000 0.00959 0.00338 1.90718 A31 1.58975 -0.00013 0.00000 0.01458 0.01577 1.60552 A32 1.05089 0.00038 0.00000 0.02153 0.02353 1.07442 A33 2.08747 0.00010 0.00000 0.00296 0.00303 2.09050 A34 2.09504 -0.00007 0.00000 0.00074 0.00060 2.09564 A35 1.72110 0.00019 0.00000 0.06904 0.06437 1.78547 A36 2.00910 -0.00004 0.00000 0.01154 0.01161 2.02071 A37 1.30626 0.00001 0.00000 -0.03084 -0.02718 1.27908 A38 1.70538 0.00018 0.00000 -0.10098 -0.10152 1.60386 A39 2.05857 -0.00015 0.00000 -0.07701 -0.07605 1.98252 A40 2.40643 0.00000 0.00000 0.05475 0.05287 2.45930 A41 0.77971 0.00038 0.00000 0.02380 0.02632 0.80602 A42 1.41876 0.00022 0.00000 0.07278 0.06975 1.48851 D1 -1.02678 0.00002 0.00000 -0.02975 -0.02773 -1.05451 D2 -1.44779 0.00002 0.00000 -0.00111 0.00180 -1.44600 D3 -3.00184 0.00010 0.00000 -0.01022 -0.00808 -3.00992 D4 0.58821 -0.00007 0.00000 -0.06063 -0.05917 0.52904 D5 1.87886 -0.00002 0.00000 -0.04191 -0.04156 1.83730 D6 1.45785 -0.00002 0.00000 -0.01328 -0.01203 1.44582 D7 -0.09619 0.00006 0.00000 -0.02239 -0.02191 -0.11810 D8 -2.78933 -0.00011 0.00000 -0.07279 -0.07300 -2.86233 D9 -0.00405 0.00000 0.00000 -0.02194 -0.02166 -0.02571 D10 2.90606 -0.00003 0.00000 -0.02641 -0.02772 2.87834 D11 -2.91063 -0.00004 0.00000 -0.01238 -0.01062 -2.92125 D12 -0.00052 -0.00007 0.00000 -0.01684 -0.01668 -0.01720 D13 3.02155 0.00012 0.00000 0.15717 0.15678 -3.10486 D14 0.89158 0.00005 0.00000 0.15909 0.15783 1.04941 D15 -1.08065 0.00015 0.00000 0.14709 0.14633 -0.93432 D16 3.07256 0.00008 0.00000 0.14901 0.14738 -3.06324 D17 -1.33300 0.00028 0.00000 0.03161 0.03279 -1.30022 D18 0.53263 0.00022 0.00000 -0.07393 -0.07331 0.45932 D19 2.23459 0.00012 0.00000 -0.01538 -0.01553 2.21906 D20 1.02912 -0.00014 0.00000 -0.01328 -0.01365 1.01547 D21 -1.87960 -0.00009 0.00000 -0.00799 -0.00670 -1.88630 D22 1.45291 -0.00012 0.00000 0.01163 0.00732 1.46023 D23 -1.45581 -0.00006 0.00000 0.01692 0.01427 -1.44154 D24 3.00236 -0.00007 0.00000 -0.02674 -0.02879 2.97358 D25 0.09364 -0.00001 0.00000 -0.02145 -0.02183 0.07181 D26 -0.58309 -0.00007 0.00000 0.00144 0.00036 -0.58273 D27 2.79137 -0.00001 0.00000 0.00673 0.00732 2.79869 D28 -0.87891 0.00014 0.00000 0.15582 0.15472 -0.72419 D29 -3.00755 0.00003 0.00000 0.14421 0.14382 -2.86373 D30 -1.29247 0.00029 0.00000 0.01791 0.01834 -1.27412 D31 -3.06026 -0.00001 0.00000 0.15680 0.15648 -2.90378 D32 1.09429 -0.00012 0.00000 0.14519 0.14558 1.23987 D33 2.80937 0.00014 0.00000 0.01889 0.02010 2.82947 D34 -0.00773 -0.00010 0.00000 -0.17617 -0.17542 -0.18315 D35 1.78445 -0.00006 0.00000 -0.15023 -0.15192 1.63253 D36 -1.82543 -0.00010 0.00000 -0.11057 -0.11052 -1.93595 D37 0.43352 -0.00018 0.00000 -0.15269 -0.15574 0.27779 D38 -1.80245 0.00008 0.00000 -0.11611 -0.11346 -1.91590 D39 -0.01026 0.00012 0.00000 -0.09017 -0.08996 -0.10022 D40 2.66304 0.00008 0.00000 -0.05051 -0.04856 2.61449 D41 -1.36119 0.00000 0.00000 -0.09263 -0.09377 -1.45496 D42 1.80621 0.00019 0.00000 -0.14003 -0.13906 1.66716 D43 -2.68479 0.00023 0.00000 -0.11409 -0.11556 -2.80035 D44 -0.01148 0.00018 0.00000 -0.07443 -0.07415 -0.08564 D45 2.24746 0.00010 0.00000 -0.11655 -0.11937 2.12809 D46 1.66416 0.00033 0.00000 -0.03856 -0.03783 1.62634 D47 -3.10373 0.00014 0.00000 0.04067 0.03926 -3.06447 D48 0.70065 -0.00013 0.00000 0.12450 0.12784 0.82849 D49 2.14645 0.00006 0.00000 -0.05477 -0.05343 2.09303 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.264117 0.001800 NO RMS Displacement 0.071006 0.001200 NO Predicted change in Energy=-3.067767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100205 0.281781 0.399474 2 6 0 1.448982 -0.019535 0.359317 3 6 0 0.514237 2.671063 0.272138 4 6 0 -0.356918 1.600228 0.341881 5 1 0 -0.618379 -0.503459 0.243573 6 1 0 -1.397379 1.762764 0.129234 7 6 0 1.948046 0.844509 -1.621446 8 1 0 2.950750 0.493426 -1.485652 9 1 0 1.327682 0.158090 -2.147611 10 6 0 1.661702 2.197457 -1.592764 11 1 0 2.432093 2.899530 -1.341753 12 1 0 0.847746 2.585883 -2.169675 13 1 0 0.141197 3.658307 0.074127 14 1 0 1.771711 -1.041282 0.283035 15 1 0 1.462639 2.629298 0.765523 16 1 0 2.176566 0.651293 0.748793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382608 0.000000 3 C 2.428230 2.849678 0.000000 4 C 1.396632 2.425946 1.382195 0.000000 5 H 1.075765 2.126396 3.370641 2.122151 0.000000 6 H 2.123464 3.366200 2.121251 1.074335 2.399100 7 C 2.795585 2.217895 2.996292 3.120676 3.447006 8 H 3.424048 2.433587 3.710596 3.937710 4.089338 9 H 2.830132 2.516138 3.582166 3.333949 3.153183 10 C 3.174444 2.961574 2.240276 2.859083 3.983195 11 H 3.914356 3.518677 2.516945 3.507334 4.837248 12 H 3.531038 3.680420 2.465956 2.954767 4.185370 13 H 3.392411 3.913841 1.073787 2.134361 4.233906 14 H 2.134944 1.074216 3.919549 3.392949 2.450172 15 H 2.738805 2.679833 1.069878 2.132896 3.797003 16 H 2.137718 1.063523 2.658948 2.735799 3.066010 6 7 8 9 10 6 H 0.000000 7 C 3.885864 0.000000 8 H 4.808878 1.071035 0.000000 9 H 3.896789 1.064365 1.784654 0.000000 10 C 3.537260 1.383214 2.139355 2.139730 0.000000 11 H 4.256865 2.129704 2.465573 3.063433 1.072108 12 H 3.317091 2.131572 3.044486 2.474875 1.070620 13 H 2.441994 3.749283 4.510318 4.312237 2.687851 14 H 4.234320 2.685954 2.621777 2.746579 3.744349 15 H 3.055396 3.019720 3.441542 3.822491 2.405749 16 H 3.793719 2.389055 2.370027 3.058269 2.852822 11 12 13 14 15 11 H 0.000000 12 H 1.814934 0.000000 13 H 2.797975 2.585334 0.000000 14 H 4.313472 4.475023 4.978790 0.000000 15 H 2.335269 2.999228 1.811932 3.715034 0.000000 16 H 3.080624 3.745111 3.693241 1.801569 2.102968 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 -1.286495 -0.716574 -0.274140 2 6 0 -0.410300 -1.407966 0.541865 3 6 0 -0.455503 1.440435 0.469543 4 6 0 -1.297387 0.679284 -0.319342 5 1 0 -1.809307 -1.245753 -1.051254 6 1 0 -1.812533 1.151879 -1.135108 7 6 0 1.508766 -0.685956 -0.303678 8 1 0 2.017085 -1.325137 0.389268 9 1 0 1.335877 -1.141433 -1.250000 10 6 0 1.557507 0.689422 -0.164969 11 1 0 2.030996 1.121437 0.694442 12 1 0 1.498701 1.318215 -1.029486 13 1 0 -0.373512 2.498631 0.306699 14 1 0 -0.336535 -2.477307 0.471098 15 1 0 -0.179651 1.103845 1.446913 16 1 0 -0.070647 -0.996244 1.461757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796077 3.6058007 2.3435023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7085265080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601710785 A.U. after 14 cycles Convg = 0.7177D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011960704 -0.001133029 0.000179958 2 6 -0.018530074 -0.000182858 -0.003393098 3 6 -0.008874085 -0.013466210 0.000424697 4 6 0.008593758 0.010476516 -0.000769152 5 1 0.001926878 -0.000412653 0.001192013 6 1 -0.000054803 0.000617368 0.000178583 7 6 0.003749552 0.011005341 0.002985725 8 1 0.003155247 0.002265635 0.001717182 9 1 -0.005356382 -0.000247443 -0.003664568 10 6 -0.000521630 -0.012983244 -0.001490868 11 1 0.001266308 0.000566907 -0.001430435 12 1 0.000055271 -0.000006100 0.000322265 13 1 -0.000148779 -0.000047992 0.001032185 14 1 -0.000718008 -0.000148404 -0.000225566 15 1 0.000773123 0.000632156 -0.000251439 16 1 0.002722921 0.003064010 0.003192518 ------------------------------------------------------------------- Cartesian Forces: Max 0.018530074 RMS 0.005320275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014378668 RMS 0.002416207 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 16 17 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 --- -0.10029 -0.00314 0.00534 0.00839 0.01187 Eigenvalues --- 0.01237 0.01303 0.01425 0.01606 0.02050 Eigenvalues --- 0.02179 0.02307 0.02502 0.03079 0.04068 Eigenvalues --- 0.04560 0.05013 0.05534 0.05894 0.06304 Eigenvalues --- 0.06810 0.07258 0.07924 0.08607 0.10278 Eigenvalues --- 0.11436 0.15469 0.18231 0.20712 0.23646 Eigenvalues --- 0.25687 0.29469 0.29967 0.30176 0.30477 Eigenvalues --- 0.30865 0.32112 0.36400 0.40706 0.40880 Eigenvalues --- 0.41126 0.43506 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 -0.44216 -0.39668 0.23352 -0.22806 0.22461 R8 A18 R10 R5 R17 1 0.21884 0.21517 -0.20773 -0.19306 -0.18189 RFO step: Lambda0=8.593633176D-04 Lambda=-4.28955127D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.03762905 RMS(Int)= 0.00154286 Iteration 2 RMS(Cart)= 0.00134154 RMS(Int)= 0.00077272 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00077272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61275 -0.01438 0.00000 -0.03580 -0.03617 2.57658 R2 2.63925 -0.00022 0.00000 -0.00751 -0.00783 2.63142 R3 2.03290 -0.00116 0.00000 -0.00271 -0.00271 2.03019 R4 4.19121 0.00028 0.00000 -0.06487 -0.06611 4.12510 R5 4.75481 0.00117 0.00000 0.05738 0.05886 4.81367 R6 2.02997 -0.00006 0.00000 0.00145 0.00145 2.03142 R7 2.00977 0.00359 0.00000 0.02205 0.02286 2.03262 R8 2.61197 -0.01371 0.00000 -0.04128 -0.04125 2.57072 R9 4.23351 0.00016 0.00000 -0.05556 -0.05711 4.17640 R10 4.65998 0.00096 0.00000 0.01723 0.01799 4.67797 R11 2.02916 -0.00018 0.00000 0.00049 0.00049 2.02966 R12 2.02178 0.00025 0.00000 0.00975 0.01089 2.03266 R13 2.03020 0.00011 0.00000 0.00211 0.00211 2.03231 R14 2.02396 0.00243 0.00000 0.00890 0.00890 2.03286 R15 2.01136 0.00459 0.00000 0.02467 0.02440 2.03576 R16 2.61390 -0.01096 0.00000 -0.01592 -0.01641 2.59748 R17 4.51466 0.00099 0.00000 0.13101 0.13020 4.64486 R18 2.02599 0.00095 0.00000 0.00466 0.00466 2.03065 R19 2.02318 -0.00037 0.00000 0.00457 0.00509 2.02827 R20 4.54621 -0.00028 0.00000 -0.02312 -0.02324 4.52296 R21 5.39105 -0.00250 0.00000 0.12103 0.12172 5.51278 A1 2.12214 0.00045 0.00000 -0.00399 -0.00483 2.11731 A2 2.08099 -0.00170 0.00000 -0.00695 -0.00665 2.07434 A3 2.05383 0.00128 0.00000 0.00635 0.00656 2.06039 A4 1.73204 0.00054 0.00000 -0.00682 -0.00729 1.72475 A5 1.53731 -0.00052 0.00000 -0.03021 -0.02948 1.50784 A6 2.09721 0.00009 0.00000 -0.01114 -0.01174 2.08546 A7 2.11681 0.00022 0.00000 -0.00477 -0.00682 2.10999 A8 1.81268 0.00045 0.00000 -0.00265 -0.00300 1.80967 A9 1.58167 0.00062 0.00000 0.01586 0.01581 1.59749 A10 1.93192 0.00069 0.00000 0.09801 0.09721 2.02913 A11 2.00471 -0.00059 0.00000 -0.01588 -0.01721 1.98750 A12 1.77322 0.00054 0.00000 0.02668 0.02610 1.79932 A13 1.67945 0.00050 0.00000 0.06074 0.05966 1.73911 A14 2.09745 -0.00077 0.00000 -0.01720 -0.01755 2.07990 A15 2.10040 0.00147 0.00000 0.01985 0.01924 2.11964 A16 1.79138 0.00035 0.00000 0.01085 0.01058 1.80196 A17 1.46675 0.00035 0.00000 -0.01642 -0.01469 1.45206 A18 1.91283 -0.00066 0.00000 -0.00574 -0.00786 1.90497 A19 2.01406 -0.00091 0.00000 -0.02216 -0.02233 1.99173 A20 2.12605 0.00064 0.00000 0.00712 0.00678 2.13282 A21 2.05778 0.00032 0.00000 -0.00199 -0.00198 2.05581 A22 2.07510 -0.00097 0.00000 -0.00766 -0.00749 2.06761 A23 1.54052 0.00090 0.00000 0.00211 0.00234 1.54286 A24 1.89226 0.00104 0.00000 0.01877 0.01814 1.91040 A25 1.97898 0.00325 0.00000 0.03569 0.03391 2.01289 A26 2.10808 -0.00056 0.00000 -0.01839 -0.01936 2.08872 A27 1.32652 -0.00028 0.00000 0.01254 0.01346 1.33998 A28 2.11811 -0.00294 0.00000 -0.04725 -0.04794 2.07016 A29 2.08753 0.00012 0.00000 0.05634 0.05558 2.14311 A30 1.90718 -0.00131 0.00000 -0.02318 -0.02408 1.88309 A31 1.60552 0.00102 0.00000 0.02226 0.02206 1.62758 A32 1.07442 -0.00203 0.00000 -0.00432 -0.00417 1.07025 A33 2.09050 -0.00018 0.00000 -0.01859 -0.01928 2.07122 A34 2.09564 0.00017 0.00000 0.01343 0.01322 2.10886 A35 1.78547 -0.00068 0.00000 0.01359 0.01315 1.79862 A36 2.02071 -0.00006 0.00000 -0.00847 -0.00819 2.01252 A37 1.27908 0.00048 0.00000 -0.01562 -0.01455 1.26453 A38 1.60386 -0.00014 0.00000 -0.04632 -0.04555 1.55831 A39 1.98252 0.00037 0.00000 0.02163 0.02025 2.00278 A40 2.45930 -0.00050 0.00000 0.07014 0.06893 2.52823 A41 0.80602 -0.00163 0.00000 0.00867 0.00936 0.81538 A42 1.48851 -0.00217 0.00000 -0.07965 -0.07997 1.40854 D1 -1.05451 0.00079 0.00000 0.00446 0.00420 -1.05031 D2 -1.44600 0.00024 0.00000 0.01823 0.01945 -1.42655 D3 -3.00992 -0.00018 0.00000 0.01702 0.01750 -2.99241 D4 0.52904 0.00077 0.00000 0.11438 0.11462 0.64366 D5 1.83730 0.00108 0.00000 -0.01613 -0.01674 1.82056 D6 1.44582 0.00052 0.00000 -0.00237 -0.00150 1.44432 D7 -0.11810 0.00011 0.00000 -0.00358 -0.00344 -0.12154 D8 -2.86233 0.00106 0.00000 0.09379 0.09367 -2.76866 D9 -0.02571 0.00042 0.00000 0.01150 0.01141 -0.01430 D10 2.87834 0.00022 0.00000 -0.00178 -0.00233 2.87601 D11 -2.92125 0.00055 0.00000 0.03359 0.03399 -2.88726 D12 -0.01720 0.00035 0.00000 0.02031 0.02025 0.00305 D13 -3.10486 -0.00175 0.00000 0.02990 0.03003 -3.07483 D14 1.04941 -0.00166 0.00000 0.04552 0.04668 1.09609 D15 -0.93432 -0.00126 0.00000 0.01395 0.01324 -0.92108 D16 -3.06324 -0.00118 0.00000 0.02957 0.02989 -3.03335 D17 -1.30022 -0.00170 0.00000 -0.07191 -0.07062 -1.37083 D18 0.45932 -0.00178 0.00000 -0.04505 -0.04426 0.41506 D19 2.21906 -0.00094 0.00000 0.01978 0.02042 2.23949 D20 1.01547 -0.00002 0.00000 -0.02441 -0.02411 0.99136 D21 -1.88630 0.00002 0.00000 -0.01177 -0.01103 -1.89733 D22 1.46023 -0.00018 0.00000 -0.01447 -0.01544 1.44479 D23 -1.44154 -0.00014 0.00000 -0.00183 -0.00236 -1.44389 D24 2.97358 0.00046 0.00000 0.00019 -0.00076 2.97282 D25 0.07181 0.00049 0.00000 0.01283 0.01232 0.08413 D26 -0.58273 -0.00034 0.00000 -0.05907 -0.05982 -0.64255 D27 2.79869 -0.00030 0.00000 -0.04643 -0.04674 2.75195 D28 -0.72419 -0.00024 0.00000 0.06257 0.06112 -0.66307 D29 -2.86373 -0.00014 0.00000 0.07927 0.07908 -2.78465 D30 -1.27412 -0.00090 0.00000 0.01443 0.01491 -1.25922 D31 -2.90378 0.00024 0.00000 0.06601 0.06484 -2.83894 D32 1.23987 0.00034 0.00000 0.08271 0.08280 1.32267 D33 2.82947 -0.00043 0.00000 0.01787 0.01863 2.84810 D34 -0.18315 0.00152 0.00000 -0.05918 -0.05899 -0.24214 D35 1.63253 0.00182 0.00000 -0.05626 -0.05684 1.57569 D36 -1.93595 0.00164 0.00000 -0.09452 -0.09504 -2.03098 D37 0.27779 0.00165 0.00000 -0.04369 -0.04495 0.23283 D38 -1.91590 -0.00004 0.00000 -0.06615 -0.06504 -1.98094 D39 -0.10022 0.00026 0.00000 -0.06323 -0.06288 -0.16310 D40 2.61449 0.00008 0.00000 -0.10149 -0.10108 2.51341 D41 -1.45496 0.00009 0.00000 -0.05067 -0.05100 -1.50596 D42 1.66716 -0.00016 0.00000 0.00554 0.00559 1.67274 D43 -2.80035 0.00014 0.00000 0.00847 0.00774 -2.79261 D44 -0.08564 -0.00004 0.00000 -0.02979 -0.03046 -0.11610 D45 2.12809 -0.00003 0.00000 0.02103 0.01962 2.14772 D46 1.62634 -0.00165 0.00000 0.01001 0.00980 1.63614 D47 -3.06447 -0.00046 0.00000 0.06029 0.05980 -3.00467 D48 0.82849 0.00061 0.00000 0.06738 0.06820 0.89669 D49 2.09303 -0.00051 0.00000 0.02901 0.02887 2.12190 Item Value Threshold Converged? Maximum Force 0.014379 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.159233 0.001800 NO RMS Displacement 0.037589 0.001200 NO Predicted change in Energy=-1.808312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126044 0.278675 0.408076 2 6 0 1.458586 -0.005454 0.356624 3 6 0 0.506002 2.652787 0.241406 4 6 0 -0.337320 1.590180 0.342726 5 1 0 -0.579845 -0.515138 0.247562 6 1 0 -1.381784 1.743275 0.137171 7 6 0 1.906398 0.843421 -1.603982 8 1 0 2.912568 0.477562 -1.499118 9 1 0 1.243420 0.212445 -2.172189 10 6 0 1.668758 2.197072 -1.581961 11 1 0 2.471571 2.857099 -1.308889 12 1 0 0.907606 2.632054 -2.201186 13 1 0 0.099778 3.625901 0.037414 14 1 0 1.778644 -1.028038 0.270176 15 1 0 1.451364 2.669825 0.754242 16 1 0 2.179089 0.637687 0.830121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363467 0.000000 3 C 2.410094 2.826117 0.000000 4 C 1.392488 2.402399 1.360364 0.000000 5 H 1.074330 2.104014 3.348858 2.121377 0.000000 6 H 2.119431 3.342740 2.098049 1.075451 2.399109 7 C 2.745355 2.182911 2.939451 3.062938 3.384568 8 H 3.382552 2.406480 3.681384 3.897702 4.029056 9 H 2.812594 2.547287 3.510627 3.274400 3.115906 10 C 3.165511 2.941667 2.210056 2.845538 3.969818 11 H 3.885580 3.463276 2.511697 3.496110 4.806835 12 H 3.599650 3.715161 2.475474 3.017752 4.256019 13 H 3.367788 3.890371 1.074049 2.104383 4.201697 14 H 2.111303 1.074983 3.894729 3.367140 2.413721 15 H 2.755703 2.704675 1.075640 2.129405 3.811368 16 H 2.126500 1.075618 2.684480 2.734431 3.046325 6 7 8 9 10 6 H 0.000000 7 C 3.827988 0.000000 8 H 4.766647 1.075745 0.000000 9 H 3.816842 1.077279 1.819166 0.000000 10 C 3.530885 1.374529 2.123827 2.113771 0.000000 11 H 4.263805 2.112202 2.427521 3.041026 1.074575 12 H 3.391039 2.133881 3.025658 2.442974 1.073314 13 H 2.397760 3.701385 4.492744 4.223973 2.669386 14 H 4.205493 2.651631 2.585152 2.791131 3.720728 15 H 3.044010 3.017288 3.466809 3.827004 2.393449 16 H 3.792403 2.457956 2.447241 3.173354 2.917235 11 12 13 14 15 11 H 0.000000 12 H 1.814615 0.000000 13 H 2.833547 2.579079 0.000000 14 H 4.250633 4.501401 4.952970 0.000000 15 H 2.309200 3.005272 1.804081 3.743744 0.000000 16 H 3.096240 3.844866 3.725767 1.802369 2.159844 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 -1.322969 -0.629897 -0.265895 2 6 0 -0.501998 -1.366879 0.535296 3 6 0 -0.342265 1.453312 0.446155 4 6 0 -1.233779 0.758991 -0.311281 5 1 0 -1.867751 -1.126974 -1.047119 6 1 0 -1.718299 1.266158 -1.126522 7 6 0 1.418149 -0.773601 -0.316851 8 1 0 1.895300 -1.468491 0.351491 9 1 0 1.236782 -1.142396 -1.312655 10 6 0 1.600654 0.576995 -0.138211 11 1 0 2.092057 0.917190 0.754819 12 1 0 1.669478 1.238877 -0.980338 13 1 0 -0.204299 2.502462 0.262224 14 1 0 -0.499147 -2.438256 0.447375 15 1 0 -0.098614 1.146969 1.448048 16 1 0 -0.212259 -1.009066 1.507395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438411 3.6759820 2.3857426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2232772130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600927791 A.U. after 13 cycles Convg = 0.3912D-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 -0.011216522 0.005159749 -0.000286232 2 6 0.010057168 -0.002913105 -0.000919713 3 6 0.011032495 0.010981743 -0.000002001 4 6 -0.010276244 -0.010682125 0.000537908 5 1 -0.000304199 -0.000221755 0.000796144 6 1 0.000182534 -0.000347482 0.000282043 7 6 0.003769129 -0.007146605 -0.001690225 8 1 -0.001487151 0.000111838 -0.000072454 9 1 0.003445906 0.000061224 0.003592087 10 6 -0.002109263 0.005467343 0.005065858 11 1 -0.000428893 0.001081478 -0.002063333 12 1 -0.000142152 -0.001606785 0.002307619 13 1 0.000513733 0.000891627 0.000475791 14 1 0.000084038 0.000007498 -0.000544448 15 1 -0.002060083 -0.001703102 -0.002426967 16 1 -0.001060497 0.000858459 -0.005052077 ------------------------------------------------------------------- Cartesian Forces: Max 0.011216522 RMS 0.004418272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013091503 RMS 0.002012641 Search for a saddle point. Step number 26 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 25 26 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 0 Eigenvalues --- -0.10808 0.00039 0.00603 0.00848 0.01181 Eigenvalues --- 0.01244 0.01405 0.01533 0.01609 0.02036 Eigenvalues --- 0.02146 0.02307 0.02506 0.03083 0.04049 Eigenvalues --- 0.04526 0.04951 0.05487 0.05892 0.06268 Eigenvalues --- 0.06727 0.07099 0.08030 0.08519 0.10267 Eigenvalues --- 0.11348 0.15457 0.18207 0.22868 0.23478 Eigenvalues --- 0.25433 0.29084 0.30046 0.30179 0.30480 Eigenvalues --- 0.30691 0.32004 0.37231 0.40698 0.40868 Eigenvalues --- 0.41205 0.43437 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 -0.43504 -0.40547 0.22877 -0.22462 0.22100 R8 A18 R10 D27 D26 1 0.21340 0.19576 -0.19117 -0.16930 -0.16217 RFO step: Lambda0=4.340651058D-04 Lambda=-3.75588438D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.06105704 RMS(Int)= 0.00320682 Iteration 2 RMS(Cart)= 0.00320672 RMS(Int)= 0.00161672 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00161671 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00161671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57658 0.01233 0.00000 0.00739 0.00707 2.58365 R2 2.63142 -0.00175 0.00000 -0.00252 -0.00265 2.62877 R3 2.03019 0.00024 0.00000 0.00012 0.00012 2.03031 R4 4.12510 0.00016 0.00000 0.02216 0.02190 4.14701 R5 4.81367 -0.00190 0.00000 -0.09355 -0.09190 4.72177 R6 2.03142 0.00006 0.00000 -0.00139 -0.00139 2.03003 R7 2.03262 -0.00071 0.00000 -0.00631 -0.00605 2.02657 R8 2.57072 0.01309 0.00000 0.01099 0.01117 2.58189 R9 4.17640 0.00062 0.00000 -0.00621 -0.01115 4.16525 R10 4.67797 -0.00135 0.00000 -0.02126 -0.01819 4.65978 R11 2.02966 0.00052 0.00000 0.00000 0.00000 2.02966 R12 2.03266 -0.00213 0.00000 -0.00796 -0.00565 2.02702 R13 2.03231 -0.00028 0.00000 -0.00105 -0.00105 2.03126 R14 2.03286 -0.00144 0.00000 -0.00197 -0.00197 2.03089 R15 2.03576 -0.00272 0.00000 -0.00838 -0.00812 2.02764 R16 2.59748 0.00639 0.00000 -0.00069 0.00041 2.59789 R17 4.64486 -0.00177 0.00000 -0.14761 -0.14857 4.49629 R18 2.03065 -0.00018 0.00000 -0.00060 -0.00060 2.03006 R19 2.02827 -0.00097 0.00000 -0.00514 -0.00443 2.02384 R20 4.52296 -0.00132 0.00000 0.00442 0.00423 4.52719 R21 5.51278 -0.00122 0.00000 -0.06909 -0.06994 5.44284 A1 2.11731 0.00000 0.00000 0.00168 0.00125 2.11855 A2 2.07434 0.00005 0.00000 -0.00001 0.00006 2.07440 A3 2.06039 0.00004 0.00000 0.00528 0.00498 2.06537 A4 1.72475 0.00129 0.00000 0.03208 0.02940 1.75415 A5 1.50784 0.00194 0.00000 0.06215 0.06227 1.57011 A6 2.08546 0.00022 0.00000 0.01183 0.01141 2.09688 A7 2.10999 -0.00053 0.00000 -0.00504 -0.00402 2.10597 A8 1.80967 -0.00068 0.00000 0.00098 0.00185 1.81152 A9 1.59749 -0.00077 0.00000 -0.03264 -0.03221 1.56528 A10 2.02913 -0.00132 0.00000 -0.08229 -0.08391 1.94522 A11 1.98750 0.00038 0.00000 0.01810 0.01615 2.00364 A12 1.79932 0.00041 0.00000 -0.01592 -0.01813 1.78118 A13 1.73911 -0.00034 0.00000 -0.07535 -0.07775 1.66136 A14 2.07990 -0.00017 0.00000 0.01109 0.01115 2.09105 A15 2.11964 -0.00131 0.00000 -0.01328 -0.01214 2.10750 A16 1.80196 0.00007 0.00000 -0.00094 -0.00133 1.80064 A17 1.45206 0.00060 0.00000 0.03828 0.04196 1.49402 A18 1.90497 0.00002 0.00000 0.03951 0.03647 1.94144 A19 1.99173 0.00152 0.00000 0.00645 0.00564 1.99736 A20 2.13282 -0.00208 0.00000 -0.01012 -0.00985 2.12297 A21 2.05581 0.00058 0.00000 0.00706 0.00653 2.06234 A22 2.06761 0.00148 0.00000 0.00673 0.00658 2.07419 A23 1.54286 0.00081 0.00000 0.02442 0.02509 1.56795 A24 1.91040 -0.00152 0.00000 -0.00004 -0.00357 1.90683 A25 2.01289 -0.00122 0.00000 0.00437 0.00324 2.01613 A26 2.08872 0.00014 0.00000 0.00476 0.00473 2.09345 A27 1.33998 0.00082 0.00000 -0.01974 -0.01902 1.32096 A28 2.07016 0.00151 0.00000 0.01011 0.01081 2.08097 A29 2.14311 -0.00035 0.00000 -0.04985 -0.05145 2.09166 A30 1.88309 0.00176 0.00000 0.02134 0.01748 1.90057 A31 1.62758 -0.00062 0.00000 -0.01857 -0.01848 1.60910 A32 1.07025 0.00112 0.00000 -0.01101 -0.00936 1.06089 A33 2.07122 -0.00023 0.00000 0.01629 0.01618 2.08740 A34 2.10886 -0.00022 0.00000 -0.01269 -0.01395 2.09492 A35 1.79862 0.00036 0.00000 -0.04320 -0.04546 1.75316 A36 2.01252 0.00028 0.00000 -0.00257 -0.00106 2.01145 A37 1.26453 0.00057 0.00000 0.03022 0.03380 1.29833 A38 1.55831 0.00056 0.00000 0.09839 0.09856 1.65687 A39 2.00278 -0.00045 0.00000 0.02511 0.02427 2.02705 A40 2.52823 -0.00058 0.00000 -0.08370 -0.08554 2.44269 A41 0.81538 0.00038 0.00000 -0.02438 -0.02236 0.79302 A42 1.40854 0.00163 0.00000 0.04275 0.04048 1.44902 D1 -1.05031 -0.00022 0.00000 0.01405 0.01553 -1.03478 D2 -1.42655 -0.00014 0.00000 -0.01629 -0.01353 -1.44008 D3 -2.99241 -0.00034 0.00000 -0.01311 -0.01168 -3.00410 D4 0.64366 -0.00059 0.00000 -0.07552 -0.07422 0.56944 D5 1.82056 0.00017 0.00000 0.04449 0.04457 1.86513 D6 1.44432 0.00025 0.00000 0.01414 0.01551 1.45983 D7 -0.12154 0.00005 0.00000 0.01732 0.01735 -0.10419 D8 -2.76866 -0.00020 0.00000 -0.04508 -0.04519 -2.81384 D9 -0.01430 -0.00030 0.00000 -0.00124 -0.00107 -0.01537 D10 2.87601 -0.00016 0.00000 0.01666 0.01532 2.89133 D11 -2.88726 -0.00069 0.00000 -0.03065 -0.02922 -2.91648 D12 0.00305 -0.00055 0.00000 -0.01275 -0.01284 -0.00979 D13 -3.07483 -0.00033 0.00000 -0.10934 -0.10946 3.09890 D14 1.09609 -0.00052 0.00000 -0.12411 -0.12395 0.97214 D15 -0.92108 0.00018 0.00000 -0.08352 -0.08420 -1.00529 D16 -3.03335 -0.00001 0.00000 -0.09829 -0.09870 -3.13205 D17 -1.37083 0.00033 0.00000 0.04789 0.04854 -1.32229 D18 0.41506 0.00162 0.00000 0.06791 0.06770 0.48276 D19 2.23949 0.00011 0.00000 -0.01005 -0.00998 2.22951 D20 0.99136 -0.00041 0.00000 0.03033 0.03024 1.02160 D21 -1.89733 -0.00043 0.00000 0.01229 0.01378 -1.88355 D22 1.44479 -0.00060 0.00000 0.01908 0.01507 1.45986 D23 -1.44389 -0.00062 0.00000 0.00105 -0.00140 -1.44529 D24 2.97282 -0.00012 0.00000 0.02335 0.02111 2.99392 D25 0.08413 -0.00014 0.00000 0.00531 0.00464 0.08877 D26 -0.64255 0.00036 0.00000 0.03553 0.03409 -0.60845 D27 2.75195 0.00034 0.00000 0.01749 0.01763 2.76958 D28 -0.66307 -0.00154 0.00000 -0.13102 -0.13287 -0.79594 D29 -2.78465 -0.00150 0.00000 -0.14665 -0.14727 -2.93192 D30 -1.25922 -0.00043 0.00000 -0.02490 -0.02469 -1.28391 D31 -2.83894 -0.00156 0.00000 -0.13590 -0.13674 -2.97568 D32 1.32267 -0.00152 0.00000 -0.15153 -0.15114 1.17153 D33 2.84810 -0.00045 0.00000 -0.02978 -0.02856 2.81954 D34 -0.24214 0.00068 0.00000 0.14131 0.14230 -0.09985 D35 1.57569 0.00095 0.00000 0.13985 0.13864 1.71433 D36 -2.03098 0.00060 0.00000 0.14186 0.14131 -1.88967 D37 0.23283 0.00014 0.00000 0.12536 0.12224 0.35507 D38 -1.98094 0.00059 0.00000 0.10895 0.11124 -1.86969 D39 -0.16310 0.00085 0.00000 0.10749 0.10759 -0.05551 D40 2.51341 0.00050 0.00000 0.10950 0.11026 2.62366 D41 -1.50596 0.00005 0.00000 0.09300 0.09119 -1.41478 D42 1.67274 0.00003 0.00000 0.06669 0.06811 1.74085 D43 -2.79261 0.00029 0.00000 0.06522 0.06445 -2.72816 D44 -0.11610 -0.00006 0.00000 0.06723 0.06712 -0.04898 D45 2.14772 -0.00052 0.00000 0.05073 0.04805 2.19576 D46 1.63614 0.00120 0.00000 0.01222 0.01159 1.64772 D47 -3.00467 0.00012 0.00000 -0.06245 -0.06421 -3.06888 D48 0.89669 -0.00081 0.00000 -0.13460 -0.12905 0.76764 D49 2.12190 -0.00027 0.00000 0.00475 0.00422 2.12612 Item Value Threshold Converged? Maximum Force 0.013092 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.245754 0.001800 NO RMS Displacement 0.061129 0.001200 NO Predicted change in Energy=-2.398118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093934 0.287843 0.391473 2 6 0 1.423756 -0.025861 0.342200 3 6 0 0.538741 2.650266 0.261742 4 6 0 -0.341197 1.608227 0.342856 5 1 0 -0.628853 -0.493094 0.243020 6 1 0 -1.382357 1.792489 0.149383 7 6 0 1.971257 0.854958 -1.591770 8 1 0 2.993087 0.562820 -1.432077 9 1 0 1.373467 0.159707 -2.149048 10 6 0 1.630942 2.186908 -1.595861 11 1 0 2.381395 2.926949 -1.388031 12 1 0 0.805008 2.527255 -2.186603 13 1 0 0.173379 3.645390 0.089043 14 1 0 1.733309 -1.050725 0.253668 15 1 0 1.488382 2.606138 0.758547 16 1 0 2.156628 0.630082 0.769651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367210 0.000000 3 C 2.407431 2.819819 0.000000 4 C 1.391085 2.405266 1.366277 0.000000 5 H 1.074394 2.107450 3.353258 2.123268 0.000000 6 H 2.121792 3.349305 2.106899 1.074895 2.408407 7 C 2.789124 2.194502 2.951395 3.107673 3.456048 8 H 3.435991 2.440780 3.640092 3.919275 4.127876 9 H 2.847432 2.498656 3.565327 3.353784 3.187072 10 C 3.149339 2.948788 2.204153 2.825390 3.958607 11 H 3.919693 3.553851 2.488710 3.485327 4.839278 12 H 3.488132 3.646380 2.465851 2.925159 4.132981 13 H 3.372075 3.886594 1.074051 2.116421 4.218333 14 H 2.120921 1.074247 3.889008 3.373656 2.427112 15 H 2.730150 2.665509 1.072652 2.125085 3.788627 16 H 2.124819 1.072417 2.637550 2.716258 3.049225 6 7 8 9 10 6 H 0.000000 7 C 3.893238 0.000000 8 H 4.812236 1.074702 0.000000 9 H 3.942503 1.072980 1.816512 0.000000 10 C 3.504485 1.374744 2.126012 2.117039 0.000000 11 H 4.220956 2.121996 2.442379 3.041824 1.074259 12 H 3.283486 2.123802 3.035787 2.435126 1.070971 13 H 2.420165 3.720753 4.445987 4.312684 2.662811 14 H 4.219255 2.663435 2.651849 2.714346 3.730081 15 H 3.045366 2.970486 3.352331 3.801623 2.395687 16 H 3.776287 2.379336 2.356225 3.058333 2.880226 11 12 13 14 15 11 H 0.000000 12 H 1.811758 0.000000 13 H 2.751952 2.612995 0.000000 14 H 4.351675 4.429289 4.951159 0.000000 15 H 2.346954 3.024423 1.804858 3.699667 0.000000 16 H 3.159384 3.763719 3.672681 1.808466 2.086018 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 -1.302713 -0.673851 -0.278974 2 6 0 -0.451708 -1.393455 0.513000 3 6 0 -0.398289 1.425614 0.475999 4 6 0 -1.268969 0.716626 -0.302440 5 1 0 -1.847906 -1.183853 -1.051622 6 1 0 -1.782919 1.223210 -1.099075 7 6 0 1.485988 -0.720943 -0.267320 8 1 0 1.987648 -1.323477 0.467714 9 1 0 1.334614 -1.187027 -1.221855 10 6 0 1.553512 0.650121 -0.192864 11 1 0 2.065763 1.112211 0.630607 12 1 0 1.500505 1.238644 -1.086066 13 1 0 -0.300570 2.486244 0.337791 14 1 0 -0.406466 -2.463035 0.423781 15 1 0 -0.131231 1.079211 1.455420 16 1 0 -0.126367 -1.006799 1.458901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4554136 3.6580910 2.3747252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1056610817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602896996 A.U. after 13 cycles Convg = 0.9427D-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 -0.003913741 -0.000660619 0.000490703 2 6 0.004694690 0.001077697 -0.001435647 3 6 0.004509224 0.004082099 0.000178339 4 6 -0.005143400 -0.002257825 0.000345439 5 1 -0.000210233 -0.000032863 0.000349602 6 1 0.000115793 -0.000077852 0.000078240 7 6 0.001158635 -0.003890755 -0.000585596 8 1 -0.000812132 0.000112225 -0.000598017 9 1 0.002044881 -0.000023829 0.000699337 10 6 -0.001400886 0.003056987 0.002086461 11 1 -0.000182558 0.000057383 -0.000713669 12 1 0.000072271 -0.000061255 0.000127892 13 1 0.000048131 0.000305905 0.000086907 14 1 0.000009300 0.000042784 -0.000017642 15 1 -0.000446272 -0.000260657 -0.001285091 16 1 -0.000543704 -0.001469424 0.000192741 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143400 RMS 0.001787824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005318599 RMS 0.000865935 Search for a saddle point. Step number 27 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 16 17 18 23 24 25 26 27 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 0 0 Eigenvalues --- -0.09199 0.00008 0.00683 0.00861 0.01186 Eigenvalues --- 0.01265 0.01401 0.01518 0.01624 0.02054 Eigenvalues --- 0.02183 0.02317 0.02514 0.03143 0.04034 Eigenvalues --- 0.04569 0.04992 0.05516 0.05884 0.06442 Eigenvalues --- 0.06865 0.07251 0.08300 0.08660 0.10335 Eigenvalues --- 0.11449 0.15577 0.18448 0.23035 0.23874 Eigenvalues --- 0.25701 0.29432 0.30081 0.30192 0.30518 Eigenvalues --- 0.30911 0.32232 0.37693 0.40720 0.40921 Eigenvalues --- 0.41684 0.44281 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R16 R2 1 -0.43918 -0.42452 0.21535 0.21530 -0.21023 R10 R8 A18 R5 D27 1 -0.20173 0.19666 0.19305 -0.17505 -0.16516 RFO step: Lambda0=6.399031599D-05 Lambda=-1.65862269D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.05408688 RMS(Int)= 0.00239149 Iteration 2 RMS(Cart)= 0.00234311 RMS(Int)= 0.00108069 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00108068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58365 0.00494 0.00000 0.00382 0.00396 2.58762 R2 2.62877 0.00127 0.00000 0.02139 0.02139 2.65016 R3 2.03031 0.00012 0.00000 -0.00136 -0.00136 2.02895 R4 4.14701 0.00006 0.00000 -0.01661 -0.01822 4.12879 R5 4.72177 -0.00032 0.00000 -0.02364 -0.02178 4.69999 R6 2.03003 -0.00004 0.00000 0.00141 0.00141 2.03145 R7 2.02657 -0.00091 0.00000 -0.00109 0.00060 2.02718 R8 2.58189 0.00532 0.00000 0.00332 0.00318 2.58507 R9 4.16525 0.00024 0.00000 0.00043 -0.00128 4.16397 R10 4.65978 -0.00023 0.00000 0.04773 0.04884 4.70862 R11 2.02966 0.00025 0.00000 0.00141 0.00141 2.03107 R12 2.02702 -0.00060 0.00000 -0.00221 -0.00145 2.02557 R13 2.03126 -0.00014 0.00000 -0.00118 -0.00118 2.03008 R14 2.03089 -0.00089 0.00000 -0.00168 -0.00168 2.02921 R15 2.02764 -0.00129 0.00000 -0.00256 -0.00234 2.02530 R16 2.59789 0.00334 0.00000 0.00947 0.00971 2.60760 R17 4.49629 -0.00012 0.00000 0.08401 0.08385 4.58014 R18 2.03006 -0.00023 0.00000 -0.00138 -0.00138 2.02867 R19 2.02384 0.00012 0.00000 -0.00087 -0.00069 2.02315 R20 4.52719 -0.00080 0.00000 -0.07684 -0.07667 4.45052 R21 5.44284 0.00055 0.00000 0.17951 0.17834 5.62118 A1 2.11855 -0.00029 0.00000 -0.00904 -0.00916 2.10940 A2 2.07440 0.00028 0.00000 0.00858 0.00874 2.08315 A3 2.06537 0.00002 0.00000 0.00023 0.00006 2.06543 A4 1.75415 0.00076 0.00000 0.03803 0.03620 1.79035 A5 1.57011 0.00109 0.00000 0.07754 0.07662 1.64673 A6 2.09688 -0.00021 0.00000 -0.01458 -0.01506 2.08182 A7 2.10597 0.00019 0.00000 0.01011 0.00909 2.11506 A8 1.81152 -0.00036 0.00000 -0.00992 -0.00940 1.80212 A9 1.56528 -0.00045 0.00000 -0.05114 -0.04950 1.51578 A10 1.94522 -0.00023 0.00000 0.04712 0.04320 1.98841 A11 2.00364 -0.00019 0.00000 -0.02877 -0.03076 1.97289 A12 1.78118 0.00028 0.00000 0.00106 -0.00043 1.78075 A13 1.66136 0.00006 0.00000 -0.03254 -0.03303 1.62833 A14 2.09105 -0.00020 0.00000 -0.00421 -0.00404 2.08701 A15 2.10750 -0.00021 0.00000 0.01217 0.01259 2.12010 A16 1.80064 0.00007 0.00000 0.00583 0.00611 1.80674 A17 1.49402 0.00015 0.00000 0.03534 0.03622 1.53024 A18 1.94144 -0.00026 0.00000 -0.03439 -0.03545 1.90599 A19 1.99736 0.00044 0.00000 0.00704 0.00603 2.00339 A20 2.12297 -0.00104 0.00000 -0.00969 -0.01016 2.11281 A21 2.06234 0.00040 0.00000 0.00809 0.00822 2.07055 A22 2.07419 0.00061 0.00000 0.00047 0.00063 2.07482 A23 1.56795 0.00050 0.00000 0.04337 0.04335 1.61130 A24 1.90683 -0.00079 0.00000 -0.00303 -0.00523 1.90160 A25 2.01613 -0.00077 0.00000 -0.01814 -0.01853 1.99760 A26 2.09345 -0.00017 0.00000 -0.01522 -0.01513 2.07832 A27 1.32096 0.00048 0.00000 -0.00182 0.00032 1.32128 A28 2.08097 0.00096 0.00000 0.01604 0.01605 2.09702 A29 2.09166 -0.00013 0.00000 -0.02088 -0.02369 2.06797 A30 1.90057 0.00087 0.00000 0.00627 0.00344 1.90402 A31 1.60910 -0.00029 0.00000 -0.01796 -0.01748 1.59163 A32 1.06089 0.00067 0.00000 -0.01301 -0.01184 1.04905 A33 2.08740 -0.00031 0.00000 -0.00702 -0.00717 2.08024 A34 2.09492 0.00014 0.00000 0.00338 0.00358 2.09850 A35 1.75316 0.00041 0.00000 -0.03713 -0.03931 1.71385 A36 2.01145 0.00002 0.00000 -0.00305 -0.00292 2.00853 A37 1.29833 0.00002 0.00000 0.00704 0.00876 1.30709 A38 1.65687 0.00017 0.00000 0.06185 0.06225 1.71912 A39 2.02705 -0.00023 0.00000 0.04454 0.04470 2.07175 A40 2.44269 -0.00002 0.00000 -0.04162 -0.04262 2.40007 A41 0.79302 0.00047 0.00000 -0.01541 -0.01348 0.77954 A42 1.44902 0.00036 0.00000 -0.09204 -0.09343 1.35559 D1 -1.03478 -0.00018 0.00000 -0.00136 -0.00142 -1.03620 D2 -1.44008 -0.00007 0.00000 -0.02354 -0.02215 -1.46222 D3 -3.00410 -0.00018 0.00000 -0.00949 -0.00835 -3.01245 D4 0.56944 0.00042 0.00000 0.08635 0.08775 0.65718 D5 1.86513 -0.00012 0.00000 -0.00233 -0.00306 1.86207 D6 1.45983 0.00000 0.00000 -0.02451 -0.02378 1.43605 D7 -0.10419 -0.00011 0.00000 -0.01047 -0.00999 -0.11418 D8 -2.81384 0.00049 0.00000 0.08537 0.08611 -2.72773 D9 -0.01537 -0.00005 0.00000 0.02914 0.02953 0.01416 D10 2.89133 -0.00012 0.00000 0.02373 0.02337 2.91470 D11 -2.91648 -0.00015 0.00000 0.02898 0.02997 -2.88652 D12 -0.00979 -0.00022 0.00000 0.02357 0.02381 0.01402 D13 3.09890 0.00001 0.00000 -0.09643 -0.09604 3.00286 D14 0.97214 0.00016 0.00000 -0.09709 -0.09657 0.87557 D15 -1.00529 -0.00004 0.00000 -0.10017 -0.10093 -1.10622 D16 -3.13205 0.00011 0.00000 -0.10083 -0.10146 3.04967 D17 -1.32229 -0.00029 0.00000 -0.05871 -0.05872 -1.38102 D18 0.48276 0.00105 0.00000 0.07953 0.08125 0.56402 D19 2.22951 0.00029 0.00000 0.02961 0.02894 2.25845 D20 1.02160 -0.00032 0.00000 -0.00963 -0.00983 1.01177 D21 -1.88355 -0.00023 0.00000 -0.00517 -0.00464 -1.88819 D22 1.45986 -0.00031 0.00000 -0.02558 -0.02718 1.43268 D23 -1.44529 -0.00022 0.00000 -0.02111 -0.02199 -1.46728 D24 2.99392 -0.00012 0.00000 -0.00361 -0.00446 2.98946 D25 0.08877 -0.00003 0.00000 0.00085 0.00073 0.08950 D26 -0.60845 0.00006 0.00000 0.03549 0.03514 -0.57331 D27 2.76958 0.00015 0.00000 0.03995 0.04033 2.80991 D28 -0.79594 -0.00068 0.00000 -0.10060 -0.10138 -0.89732 D29 -2.93192 -0.00045 0.00000 -0.08689 -0.08703 -3.01895 D30 -1.28391 -0.00009 0.00000 -0.00595 -0.00506 -1.28897 D31 -2.97568 -0.00061 0.00000 -0.09886 -0.09929 -3.07497 D32 1.17153 -0.00037 0.00000 -0.08514 -0.08494 1.08659 D33 2.81954 -0.00001 0.00000 -0.00420 -0.00297 2.81657 D34 -0.09985 0.00020 0.00000 0.11571 0.11557 0.01572 D35 1.71433 0.00026 0.00000 0.09398 0.09256 1.80690 D36 -1.88967 -0.00011 0.00000 0.07690 0.07625 -1.81342 D37 0.35507 0.00004 0.00000 0.10643 0.10406 0.45914 D38 -1.86969 0.00017 0.00000 0.07081 0.07228 -1.79742 D39 -0.05551 0.00024 0.00000 0.04907 0.04928 -0.00624 D40 2.62366 -0.00013 0.00000 0.03200 0.03296 2.65663 D41 -1.41478 0.00001 0.00000 0.06153 0.06078 -1.35400 D42 1.74085 0.00033 0.00000 0.11672 0.11729 1.85814 D43 -2.72816 0.00039 0.00000 0.09498 0.09429 -2.63387 D44 -0.04898 0.00003 0.00000 0.07791 0.07798 0.02900 D45 2.19576 0.00017 0.00000 0.10744 0.10579 2.30156 D46 1.64772 0.00054 0.00000 0.03195 0.03262 1.68034 D47 -3.06888 0.00017 0.00000 -0.02445 -0.02481 -3.09369 D48 0.76764 -0.00019 0.00000 -0.07404 -0.07244 0.69521 D49 2.12612 0.00005 0.00000 0.04577 0.04659 2.17270 Item Value Threshold Converged? Maximum Force 0.005319 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.261796 0.001800 NO RMS Displacement 0.054034 0.001200 NO Predicted change in Energy=-9.274225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070534 0.291855 0.384452 2 6 0 1.400202 -0.029075 0.321289 3 6 0 0.557139 2.651576 0.273678 4 6 0 -0.347952 1.630271 0.368847 5 1 0 -0.664086 -0.473799 0.220497 6 1 0 -1.388535 1.842438 0.206888 7 6 0 2.015329 0.862609 -1.576112 8 1 0 3.051855 0.654630 -1.387887 9 1 0 1.512004 0.117274 -2.159011 10 6 0 1.590617 2.174982 -1.613145 11 1 0 2.303106 2.960712 -1.447469 12 1 0 0.740621 2.450092 -2.203071 13 1 0 0.208574 3.656937 0.122226 14 1 0 1.687877 -1.059312 0.214193 15 1 0 1.534557 2.575330 0.707014 16 1 0 2.139036 0.562833 0.825801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369308 0.000000 3 C 2.411916 2.810500 0.000000 4 C 1.402403 2.410754 1.367958 0.000000 5 H 1.073673 2.114054 3.355918 2.132853 0.000000 6 H 2.136521 3.360462 2.108273 1.074272 2.426925 7 C 2.819893 2.184860 2.957776 3.155514 3.491856 8 H 3.487272 2.473195 3.601694 3.949263 4.203388 9 H 2.928740 2.487128 3.640388 3.484058 3.278231 10 C 3.138027 2.938735 2.203478 2.825430 3.932172 11 H 3.932316 3.589229 2.471095 3.478101 4.835515 12 H 3.435444 3.599126 2.491695 2.910646 4.049200 13 H 3.378106 3.878955 1.074796 2.116109 4.223053 14 H 2.114341 1.074995 3.879793 3.376740 2.423756 15 H 2.731606 2.636240 1.071886 2.133385 3.790504 16 H 2.132351 1.072736 2.677702 2.744693 3.049343 6 7 8 9 10 6 H 0.000000 7 C 3.965532 0.000000 8 H 4.865313 1.073811 0.000000 9 H 4.121504 1.071742 1.804031 0.000000 10 C 3.506916 1.379882 2.120714 2.130331 0.000000 11 H 4.197100 2.121650 2.425323 3.035996 1.073527 12 H 3.272683 2.130272 3.038093 2.457439 1.070603 13 H 2.418746 3.735905 4.402106 4.408195 2.667910 14 H 4.229009 2.646922 2.713797 2.654691 3.716084 15 H 3.054787 2.894342 3.221785 3.775798 2.355113 16 H 3.803183 2.423706 2.396263 3.082335 2.974599 11 12 13 14 15 11 H 0.000000 12 H 1.809151 0.000000 13 H 2.708457 2.673304 0.000000 14 H 4.393201 4.365360 4.943662 0.000000 15 H 2.319695 3.019042 1.808337 3.671103 0.000000 16 H 3.308247 3.832932 3.714187 1.791357 2.104674 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 1.270442 0.739828 -0.293704 2 6 0 0.370585 1.413680 0.488078 3 6 0 0.470961 -1.395021 0.494072 4 6 0 1.324704 -0.661487 -0.283334 5 1 0 1.781245 1.263870 -1.079347 6 1 0 1.884841 -1.160691 -1.052165 7 6 0 -1.546975 0.645075 -0.223133 8 1 0 -2.086332 1.140289 0.562314 9 1 0 -1.495682 1.195343 -1.141396 10 6 0 -1.499432 -0.733909 -0.237911 11 1 0 -1.997206 -1.283279 0.538538 12 1 0 -1.384455 -1.259478 -1.163518 13 1 0 0.435598 -2.463246 0.380796 14 1 0 0.267538 2.477553 0.373325 15 1 0 0.124779 -1.031873 1.441289 16 1 0 0.127965 1.072516 1.475755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4610648 3.6292767 2.3593479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6173583183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602768982 A.U. after 14 cycles Convg = 0.4045D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007121151 0.012847082 -0.000240744 2 6 0.006527652 -0.005701734 0.000153775 3 6 0.005429481 0.004059181 -0.004413449 4 6 0.001069614 -0.013095255 -0.000287423 5 1 -0.000110028 -0.000368457 -0.000031481 6 1 -0.000139243 -0.000626691 0.000316552 7 6 -0.000185418 -0.002041315 0.002794231 8 1 0.000337027 -0.000148183 0.000843782 9 1 -0.001294007 0.000446245 0.001156702 10 6 -0.001252171 0.001721081 0.001757913 11 1 -0.000206779 0.000559997 -0.000103562 12 1 -0.000211825 -0.000379354 -0.000259999 13 1 0.000708445 0.000119529 0.000703172 14 1 -0.000365376 -0.000379597 -0.001250247 15 1 -0.002205764 0.000028771 0.001837174 16 1 -0.000980457 0.002958700 -0.002976395 ------------------------------------------------------------------- Cartesian Forces: Max 0.013095255 RMS 0.003487319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009474648 RMS 0.001289791 Search for a saddle point. Step number 28 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 17 18 19 21 22 23 24 27 28 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 0 0 0 Eigenvalues --- -0.09768 0.00251 0.00644 0.00854 0.01177 Eigenvalues --- 0.01309 0.01405 0.01502 0.01670 0.02017 Eigenvalues --- 0.02292 0.02424 0.02518 0.03126 0.04278 Eigenvalues --- 0.04586 0.05007 0.05511 0.05905 0.06495 Eigenvalues --- 0.07107 0.07333 0.08349 0.08566 0.10347 Eigenvalues --- 0.11435 0.15856 0.18359 0.23197 0.24126 Eigenvalues --- 0.25604 0.29071 0.30099 0.30194 0.30508 Eigenvalues --- 0.30740 0.32552 0.37871 0.40728 0.40935 Eigenvalues --- 0.41999 0.44417 Eigenvectors required to have negative eigenvalues: R9 R4 R2 R1 R16 1 -0.45369 -0.39939 -0.21787 0.21302 0.20769 R8 A18 D40 R10 A10 1 0.19234 0.18476 -0.17492 -0.16787 0.16756 RFO step: Lambda0=5.013292965D-04 Lambda=-1.32754022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01444277 RMS(Int)= 0.00046225 Iteration 2 RMS(Cart)= 0.00031353 RMS(Int)= 0.00027658 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00027658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58762 0.00471 0.00000 0.00157 0.00167 2.58928 R2 2.65016 -0.00947 0.00000 -0.01455 -0.01455 2.63561 R3 2.02895 0.00034 0.00000 0.00127 0.00127 2.03022 R4 4.12879 -0.00161 0.00000 0.04231 0.04235 4.17113 R5 4.69999 -0.00125 0.00000 -0.00267 -0.00239 4.69760 R6 2.03145 0.00039 0.00000 -0.00123 -0.00123 2.03021 R7 2.02718 0.00062 0.00000 -0.00288 -0.00220 2.02497 R8 2.58507 0.00512 0.00000 0.00480 0.00471 2.58977 R9 4.16397 -0.00194 0.00000 0.00997 0.01000 4.17397 R10 4.70862 -0.00044 0.00000 -0.01218 -0.01222 4.69640 R11 2.03107 -0.00022 0.00000 -0.00094 -0.00094 2.03013 R12 2.02557 -0.00145 0.00000 -0.00301 -0.00297 2.02260 R13 2.03008 -0.00004 0.00000 0.00023 0.00023 2.03030 R14 2.02921 0.00050 0.00000 0.00012 0.00012 2.02933 R15 2.02530 0.00031 0.00000 -0.00132 -0.00146 2.02384 R16 2.60760 0.00137 0.00000 -0.00721 -0.00749 2.60011 R17 4.58014 -0.00166 0.00000 -0.06984 -0.07029 4.50986 R18 2.02867 0.00026 0.00000 0.00074 0.00074 2.02941 R19 2.02315 -0.00002 0.00000 0.00011 0.00009 2.02324 R20 4.45052 0.00063 0.00000 0.04986 0.04990 4.50042 R21 5.62118 -0.00061 0.00000 -0.09023 -0.09022 5.53096 A1 2.10940 0.00089 0.00000 0.00976 0.00969 2.11909 A2 2.08315 -0.00060 0.00000 -0.00768 -0.00766 2.07548 A3 2.06543 -0.00029 0.00000 0.00018 0.00019 2.06562 A4 1.79035 -0.00086 0.00000 -0.01303 -0.01321 1.77714 A5 1.64673 -0.00090 0.00000 -0.01858 -0.01897 1.62776 A6 2.08182 0.00061 0.00000 0.01158 0.01116 2.09298 A7 2.11506 -0.00141 0.00000 -0.00405 -0.00548 2.10958 A8 1.80212 -0.00003 0.00000 0.00205 0.00208 1.80421 A9 1.51578 -0.00001 0.00000 0.00948 0.00977 1.52555 A10 1.98841 0.00015 0.00000 -0.05277 -0.05312 1.93529 A11 1.97289 0.00136 0.00000 0.02639 0.02564 1.99852 A12 1.78075 -0.00062 0.00000 -0.00524 -0.00522 1.77553 A13 1.62833 -0.00046 0.00000 -0.00531 -0.00523 1.62310 A14 2.08701 0.00085 0.00000 0.00703 0.00711 2.09412 A15 2.12010 -0.00109 0.00000 -0.01430 -0.01442 2.10568 A16 1.80674 0.00007 0.00000 -0.00016 -0.00021 1.80654 A17 1.53024 0.00018 0.00000 0.00070 0.00067 1.53091 A18 1.90599 0.00160 0.00000 0.02470 0.02475 1.93074 A19 2.00339 -0.00020 0.00000 0.00009 -0.00003 2.00336 A20 2.11281 0.00112 0.00000 0.00372 0.00345 2.11626 A21 2.07055 -0.00118 0.00000 -0.00410 -0.00396 2.06660 A22 2.07482 0.00014 0.00000 0.00215 0.00225 2.07707 A23 1.61130 -0.00074 0.00000 -0.01908 -0.01917 1.59213 A24 1.90160 0.00061 0.00000 0.00153 0.00146 1.90307 A25 1.99760 0.00049 0.00000 0.01108 0.01090 2.00850 A26 2.07832 0.00047 0.00000 0.01076 0.01062 2.08894 A27 1.32128 -0.00042 0.00000 -0.01172 -0.01132 1.30996 A28 2.09702 -0.00090 0.00000 -0.00200 -0.00256 2.09447 A29 2.06797 0.00058 0.00000 -0.01138 -0.01187 2.05610 A30 1.90402 -0.00065 0.00000 0.00086 0.00073 1.90475 A31 1.59163 -0.00011 0.00000 -0.00160 -0.00157 1.59006 A32 1.04905 -0.00020 0.00000 0.00242 0.00243 1.05148 A33 2.08024 0.00073 0.00000 0.00844 0.00831 2.08855 A34 2.09850 -0.00061 0.00000 -0.00452 -0.00438 2.09412 A35 1.71385 -0.00044 0.00000 0.00299 0.00284 1.71668 A36 2.00853 -0.00010 0.00000 0.00190 0.00182 2.01035 A37 1.30709 0.00034 0.00000 0.00497 0.00500 1.31209 A38 1.71912 0.00031 0.00000 -0.00419 -0.00390 1.71522 A39 2.07175 0.00045 0.00000 -0.01577 -0.01588 2.05587 A40 2.40007 0.00014 0.00000 -0.00485 -0.00508 2.39499 A41 0.77954 -0.00010 0.00000 -0.00100 -0.00072 0.77883 A42 1.35559 0.00056 0.00000 0.06003 0.06022 1.41581 D1 -1.03620 0.00040 0.00000 0.00985 0.00947 -1.02673 D2 -1.46222 0.00026 0.00000 0.01215 0.01204 -1.45018 D3 -3.01245 0.00074 0.00000 0.01091 0.01092 -3.00153 D4 0.65718 -0.00088 0.00000 -0.07002 -0.06971 0.58747 D5 1.86207 0.00033 0.00000 0.02057 0.02023 1.88230 D6 1.43605 0.00019 0.00000 0.02287 0.02281 1.45885 D7 -0.11418 0.00067 0.00000 0.02162 0.02169 -0.09250 D8 -2.72773 -0.00095 0.00000 -0.05930 -0.05895 -2.78669 D9 0.01416 -0.00026 0.00000 -0.01370 -0.01361 0.00055 D10 2.91470 0.00014 0.00000 -0.00503 -0.00490 2.90979 D11 -2.88652 -0.00015 0.00000 -0.02323 -0.02323 -2.90975 D12 0.01402 0.00026 0.00000 -0.01455 -0.01453 -0.00051 D13 3.00286 -0.00031 0.00000 0.00815 0.00839 3.01125 D14 0.87557 -0.00066 0.00000 0.00422 0.00463 0.88019 D15 -1.10622 -0.00001 0.00000 0.01621 0.01592 -1.09030 D16 3.04967 -0.00037 0.00000 0.01229 0.01215 3.06183 D17 -1.38102 0.00137 0.00000 0.04814 0.04805 -1.33297 D18 0.56402 -0.00075 0.00000 -0.02371 -0.02246 0.54155 D19 2.25845 -0.00002 0.00000 -0.02470 -0.02507 2.23338 D20 1.01177 0.00045 0.00000 0.01400 0.01412 1.02589 D21 -1.88819 0.00022 0.00000 0.00615 0.00620 -1.88199 D22 1.43268 0.00050 0.00000 0.01529 0.01541 1.44808 D23 -1.46728 0.00027 0.00000 0.00744 0.00749 -1.45979 D24 2.98946 0.00050 0.00000 0.01344 0.01352 3.00298 D25 0.08950 0.00027 0.00000 0.00559 0.00560 0.09511 D26 -0.57331 -0.00076 0.00000 -0.00622 -0.00610 -0.57941 D27 2.80991 -0.00098 0.00000 -0.01407 -0.01401 2.79590 D28 -0.89732 0.00080 0.00000 0.01003 0.00997 -0.88735 D29 -3.01895 0.00021 0.00000 0.00135 0.00144 -3.01751 D30 -1.28897 0.00065 0.00000 -0.00274 -0.00233 -1.29129 D31 -3.07497 0.00010 0.00000 0.00458 0.00444 -3.07053 D32 1.08659 -0.00050 0.00000 -0.00410 -0.00409 1.08250 D33 2.81657 -0.00006 0.00000 -0.00819 -0.00786 2.80872 D34 0.01572 -0.00007 0.00000 -0.01193 -0.01209 0.00363 D35 1.80690 -0.00028 0.00000 -0.00931 -0.00955 1.79734 D36 -1.81342 -0.00025 0.00000 0.00483 0.00462 -1.80881 D37 0.45914 -0.00044 0.00000 -0.01679 -0.01703 0.44210 D38 -1.79742 0.00021 0.00000 0.00554 0.00567 -1.79174 D39 -0.00624 0.00001 0.00000 0.00815 0.00820 0.00196 D40 2.65663 0.00004 0.00000 0.02230 0.02237 2.67900 D41 -1.35400 -0.00016 0.00000 0.00067 0.00072 -1.35328 D42 1.85814 -0.00007 0.00000 -0.04060 -0.04060 1.81754 D43 -2.63387 -0.00028 0.00000 -0.03799 -0.03807 -2.67193 D44 0.02900 -0.00025 0.00000 -0.02384 -0.02389 0.00510 D45 2.30156 -0.00044 0.00000 -0.04547 -0.04555 2.25601 D46 1.68034 0.00062 0.00000 -0.01578 -0.01562 1.66472 D47 -3.09369 0.00027 0.00000 -0.01476 -0.01474 -3.10843 D48 0.69521 -0.00036 0.00000 -0.00241 -0.00262 0.69259 D49 2.17270 0.00020 0.00000 -0.02744 -0.02728 2.14543 Item Value Threshold Converged? Maximum Force 0.009475 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.082330 0.001800 NO RMS Displacement 0.014448 0.001200 NO Predicted change in Energy=-4.435249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072414 0.294171 0.386377 2 6 0 1.400558 -0.038274 0.332218 3 6 0 0.557136 2.651889 0.273102 4 6 0 -0.345774 1.624391 0.357524 5 1 0 -0.662217 -0.474975 0.234873 6 1 0 -1.386117 1.829485 0.184494 7 6 0 2.015523 0.866967 -1.584652 8 1 0 3.046397 0.639537 -1.387713 9 1 0 1.486295 0.124761 -2.146810 10 6 0 1.600823 2.178549 -1.615105 11 1 0 2.311788 2.964912 -1.443448 12 1 0 0.746166 2.456120 -2.197181 13 1 0 0.212631 3.658452 0.123869 14 1 0 1.691549 -1.066978 0.225905 15 1 0 1.520435 2.570825 0.732507 16 1 0 2.143270 0.589522 0.782233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370190 0.000000 3 C 2.409694 2.819900 0.000000 4 C 1.394704 2.411384 1.370448 0.000000 5 H 1.074346 2.110740 3.356421 2.126621 0.000000 6 H 2.127265 3.357961 2.111974 1.074391 2.416010 7 C 2.826433 2.207268 2.960421 3.149836 3.504536 8 H 3.480122 2.475151 3.606146 3.939875 4.198659 9 H 2.905993 2.485862 3.620177 3.446310 3.263158 10 C 3.145290 2.957444 2.208768 2.826234 3.947779 11 H 3.936485 3.605891 2.474535 3.478955 4.847090 12 H 3.435511 3.612214 2.485227 2.900108 4.060757 13 H 3.377419 3.888491 1.074301 2.122219 4.226452 14 H 2.121338 1.074342 3.888328 3.378087 2.427089 15 H 2.720244 2.642348 1.070312 2.125814 3.780014 16 H 2.128939 1.071570 2.651112 2.728860 3.050166 6 7 8 9 10 6 H 0.000000 7 C 3.953160 0.000000 8 H 4.851288 1.073877 0.000000 9 H 4.073305 1.070968 1.809735 0.000000 10 C 3.504599 1.375919 2.123665 2.124587 0.000000 11 H 4.196890 2.123461 2.439288 3.040166 1.073920 12 H 3.257557 2.124116 3.040769 2.446541 1.070652 13 H 2.429977 3.736557 4.407830 4.389211 2.672306 14 H 4.226493 2.668936 2.711378 2.663108 3.732425 15 H 3.049253 2.918471 3.248657 3.778209 2.381517 16 H 3.788321 2.386513 2.350916 3.037583 2.926857 11 12 13 14 15 11 H 0.000000 12 H 1.810568 0.000000 13 H 2.709970 2.667871 0.000000 14 H 4.407671 4.379191 4.952504 0.000000 15 H 2.348685 3.032445 1.806577 3.676893 0.000000 16 H 3.259529 3.783253 3.684989 1.804867 2.077489 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 1.290174 0.704905 -0.290753 2 6 0 0.416844 1.412511 0.492834 3 6 0 0.436776 -1.407317 0.494647 4 6 0 1.301067 -0.689756 -0.290360 5 1 0 1.823867 1.219048 -1.068603 6 1 0 1.842075 -1.196893 -1.067815 7 6 0 -1.535468 0.678385 -0.229361 8 1 0 -2.048825 1.204699 0.553371 9 1 0 -1.438270 1.216477 -1.150221 10 6 0 -1.524553 -0.697488 -0.231981 11 1 0 -2.031143 -1.234519 0.547934 12 1 0 -1.414167 -1.229941 -1.154263 13 1 0 0.373209 -2.474285 0.386657 14 1 0 0.338670 2.478095 0.380450 15 1 0 0.128467 -1.033789 1.449105 16 1 0 0.117078 1.043665 1.453227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4541505 3.6199301 2.3548795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5710793433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603199048 A.U. after 12 cycles Convg = 0.6075D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521656 0.000605118 -0.000032200 2 6 0.001029928 -0.000242710 0.000008026 3 6 -0.000210184 0.000010521 -0.000470564 4 6 0.000673214 -0.000563589 -0.000199066 5 1 -0.000084319 -0.000001391 -0.000109090 6 1 -0.000000522 -0.000066544 0.000048189 7 6 -0.000026078 -0.000744662 0.000336900 8 1 -0.000045124 -0.000003700 0.000089331 9 1 -0.000152273 0.000063201 0.000204570 10 6 -0.000202015 0.000642763 0.000246284 11 1 -0.000200516 0.000036133 0.000062278 12 1 -0.000041348 0.000046952 -0.000122499 13 1 0.000131625 -0.000004598 -0.000004736 14 1 -0.000077412 -0.000042303 -0.000029693 15 1 0.000191423 0.000423961 0.000313882 16 1 -0.000464743 -0.000159155 -0.000341613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029928 RMS 0.000319069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000560174 RMS 0.000145542 Search for a saddle point. Step number 29 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 17 18 21 22 23 24 27 28 29 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 0 0 0 0 Eigenvalues --- -0.08796 0.00200 0.00876 0.00940 0.01233 Eigenvalues --- 0.01348 0.01395 0.01470 0.01642 0.01967 Eigenvalues --- 0.02299 0.02431 0.02493 0.03142 0.04120 Eigenvalues --- 0.04650 0.05011 0.05535 0.05895 0.06518 Eigenvalues --- 0.07185 0.07343 0.08528 0.08688 0.10439 Eigenvalues --- 0.11507 0.15756 0.18472 0.23285 0.24479 Eigenvalues --- 0.25773 0.29393 0.30099 0.30195 0.30536 Eigenvalues --- 0.30898 0.32489 0.37875 0.40739 0.40935 Eigenvalues --- 0.41949 0.44840 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R16 R2 1 -0.45550 -0.41041 0.20648 0.20608 -0.20438 A18 R8 R10 A10 D40 1 0.18993 0.18640 -0.16767 0.16368 -0.16364 RFO step: Lambda0=5.097729218D-06 Lambda=-2.46523393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296604 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58928 0.00029 0.00000 0.00007 0.00007 2.58935 R2 2.63561 -0.00045 0.00000 -0.00112 -0.00112 2.63448 R3 2.03022 0.00007 0.00000 0.00029 0.00029 2.03051 R4 4.17113 -0.00027 0.00000 0.00567 0.00566 4.17680 R5 4.69760 -0.00020 0.00000 0.00247 0.00247 4.70007 R6 2.03021 0.00002 0.00000 -0.00012 -0.00012 2.03010 R7 2.02497 -0.00029 0.00000 -0.00231 -0.00230 2.02267 R8 2.58977 -0.00001 0.00000 -0.00080 -0.00080 2.58897 R9 4.17397 -0.00029 0.00000 -0.00006 -0.00007 4.17389 R10 4.69640 -0.00010 0.00000 0.00246 0.00247 4.69886 R11 2.03013 -0.00005 0.00000 0.00003 0.00003 2.03016 R12 2.02260 0.00012 0.00000 0.00262 0.00264 2.02523 R13 2.03030 -0.00002 0.00000 0.00008 0.00008 2.03039 R14 2.02933 -0.00003 0.00000 -0.00025 -0.00025 2.02908 R15 2.02384 -0.00001 0.00000 -0.00007 -0.00007 2.02376 R16 2.60011 0.00056 0.00000 -0.00010 -0.00010 2.60001 R17 4.50986 -0.00026 0.00000 -0.00233 -0.00234 4.50752 R18 2.02941 -0.00010 0.00000 -0.00032 -0.00032 2.02910 R19 2.02324 0.00008 0.00000 0.00080 0.00081 2.02405 R20 4.50042 0.00013 0.00000 0.00811 0.00811 4.50853 R21 5.53096 0.00022 0.00000 -0.00533 -0.00533 5.52563 A1 2.11909 -0.00001 0.00000 -0.00123 -0.00123 2.11786 A2 2.07548 0.00006 0.00000 0.00146 0.00146 2.07694 A3 2.06562 -0.00005 0.00000 -0.00084 -0.00084 2.06478 A4 1.77714 -0.00020 0.00000 -0.00266 -0.00267 1.77447 A5 1.62776 -0.00022 0.00000 -0.00359 -0.00360 1.62416 A6 2.09298 0.00006 0.00000 0.00135 0.00135 2.09433 A7 2.10958 -0.00014 0.00000 -0.00264 -0.00265 2.10693 A8 1.80421 0.00003 0.00000 0.00040 0.00040 1.80461 A9 1.52555 0.00004 0.00000 0.00173 0.00174 1.52729 A10 1.93529 0.00009 0.00000 -0.00301 -0.00303 1.93226 A11 1.99852 0.00013 0.00000 0.00370 0.00370 2.00223 A12 1.77553 -0.00020 0.00000 -0.00162 -0.00163 1.77390 A13 1.62310 -0.00012 0.00000 -0.00009 -0.00010 1.62301 A14 2.09412 0.00017 0.00000 -0.00125 -0.00126 2.09286 A15 2.10568 0.00016 0.00000 0.00519 0.00519 2.11088 A16 1.80654 0.00000 0.00000 -0.00395 -0.00395 1.80258 A17 1.53091 -0.00004 0.00000 -0.00606 -0.00606 1.52485 A18 1.93074 0.00018 0.00000 0.00282 0.00280 1.93354 A19 2.00336 -0.00033 0.00000 -0.00292 -0.00292 2.00044 A20 2.11626 0.00040 0.00000 0.00374 0.00374 2.12000 A21 2.06660 -0.00026 0.00000 -0.00268 -0.00268 2.06392 A22 2.07707 -0.00012 0.00000 -0.00124 -0.00124 2.07582 A23 1.59213 -0.00011 0.00000 -0.00489 -0.00489 1.58724 A24 1.90307 0.00009 0.00000 0.00086 0.00085 1.90392 A25 2.00850 0.00007 0.00000 0.00118 0.00117 2.00967 A26 2.08894 0.00004 0.00000 0.00130 0.00130 2.09024 A27 1.30996 -0.00003 0.00000 -0.00221 -0.00220 1.30775 A28 2.09447 -0.00012 0.00000 -0.00005 -0.00005 2.09441 A29 2.05610 0.00001 0.00000 -0.00111 -0.00111 2.05498 A30 1.90475 -0.00005 0.00000 -0.00026 -0.00026 1.90449 A31 1.59006 -0.00005 0.00000 -0.00226 -0.00226 1.58779 A32 1.05148 0.00008 0.00000 -0.00064 -0.00064 1.05084 A33 2.08855 0.00015 0.00000 0.00155 0.00155 2.09010 A34 2.09412 -0.00004 0.00000 -0.00036 -0.00036 2.09375 A35 1.71668 0.00010 0.00000 0.00356 0.00357 1.72025 A36 2.01035 -0.00011 0.00000 -0.00067 -0.00067 2.00968 A37 1.31209 -0.00015 0.00000 -0.00522 -0.00522 1.30687 A38 1.71522 0.00015 0.00000 -0.00185 -0.00185 1.71337 A39 2.05587 0.00005 0.00000 0.00007 0.00005 2.05593 A40 2.39499 0.00004 0.00000 0.00156 0.00156 2.39655 A41 0.77883 0.00024 0.00000 0.00264 0.00265 0.78148 A42 1.41581 0.00009 0.00000 0.00609 0.00609 1.42190 D1 -1.02673 0.00001 0.00000 0.00052 0.00051 -1.02622 D2 -1.45018 0.00001 0.00000 0.00129 0.00129 -1.44889 D3 -3.00153 0.00009 0.00000 0.00129 0.00129 -3.00024 D4 0.58747 -0.00008 0.00000 -0.00586 -0.00585 0.58161 D5 1.88230 -0.00003 0.00000 -0.00257 -0.00257 1.87973 D6 1.45885 -0.00003 0.00000 -0.00180 -0.00180 1.45705 D7 -0.09250 0.00005 0.00000 -0.00180 -0.00180 -0.09429 D8 -2.78669 -0.00013 0.00000 -0.00895 -0.00894 -2.79563 D9 0.00055 -0.00004 0.00000 -0.00115 -0.00115 -0.00060 D10 2.90979 0.00002 0.00000 -0.00222 -0.00222 2.90758 D11 -2.90975 -0.00001 0.00000 0.00162 0.00162 -2.90813 D12 -0.00051 0.00005 0.00000 0.00056 0.00055 0.00004 D13 3.01125 0.00000 0.00000 0.00222 0.00222 3.01348 D14 0.88019 -0.00002 0.00000 0.00266 0.00266 0.88285 D15 -1.09030 -0.00001 0.00000 0.00272 0.00272 -1.08758 D16 3.06183 -0.00004 0.00000 0.00316 0.00316 3.06498 D17 -1.33297 0.00025 0.00000 0.00413 0.00412 -1.32885 D18 0.54155 -0.00004 0.00000 -0.00435 -0.00435 0.53720 D19 2.23338 0.00011 0.00000 -0.00220 -0.00221 2.23117 D20 1.02589 0.00007 0.00000 0.00180 0.00180 1.02769 D21 -1.88199 0.00002 0.00000 0.00305 0.00306 -1.87893 D22 1.44808 0.00012 0.00000 0.00222 0.00222 1.45030 D23 -1.45979 0.00007 0.00000 0.00347 0.00347 -1.45632 D24 3.00298 0.00001 0.00000 -0.00488 -0.00488 2.99810 D25 0.09511 -0.00003 0.00000 -0.00363 -0.00363 0.09148 D26 -0.57941 -0.00007 0.00000 -0.00295 -0.00295 -0.58236 D27 2.79590 -0.00011 0.00000 -0.00170 -0.00170 2.79420 D28 -0.88735 0.00020 0.00000 0.00334 0.00333 -0.88402 D29 -3.01751 0.00007 0.00000 0.00266 0.00266 -3.01485 D30 -1.29129 0.00026 0.00000 0.00188 0.00188 -1.28941 D31 -3.07053 0.00010 0.00000 0.00710 0.00710 -3.06343 D32 1.08250 -0.00003 0.00000 0.00643 0.00643 1.08893 D33 2.80872 0.00016 0.00000 0.00564 0.00564 2.81436 D34 0.00363 -0.00006 0.00000 -0.00267 -0.00266 0.00097 D35 1.79734 -0.00008 0.00000 -0.00490 -0.00491 1.79243 D36 -1.80881 -0.00010 0.00000 -0.00381 -0.00382 -1.81262 D37 0.44210 0.00004 0.00000 -0.00089 -0.00091 0.44119 D38 -1.79174 0.00000 0.00000 0.00224 0.00225 -1.78950 D39 0.00196 -0.00002 0.00000 0.00000 0.00000 0.00196 D40 2.67900 -0.00004 0.00000 0.00109 0.00109 2.68009 D41 -1.35328 0.00009 0.00000 0.00401 0.00400 -1.34927 D42 1.81754 -0.00002 0.00000 -0.00394 -0.00393 1.81361 D43 -2.67193 -0.00004 0.00000 -0.00618 -0.00618 -2.67811 D44 0.00510 -0.00006 0.00000 -0.00509 -0.00509 0.00002 D45 2.25601 0.00008 0.00000 -0.00217 -0.00218 2.25383 D46 1.66472 0.00014 0.00000 0.00172 0.00173 1.66645 D47 -3.10843 0.00001 0.00000 0.00004 0.00005 -3.10838 D48 0.69259 -0.00010 0.00000 0.00258 0.00258 0.69516 D49 2.14543 0.00026 0.00000 0.00411 0.00410 2.14953 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.015296 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-9.795721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073300 0.292448 0.387278 2 6 0 1.401361 -0.040639 0.334130 3 6 0 0.558161 2.651823 0.274071 4 6 0 -0.342463 1.622778 0.357216 5 1 0 -0.662813 -0.474975 0.233158 6 1 0 -1.382556 1.826743 0.181115 7 6 0 2.013478 0.867208 -1.585869 8 1 0 3.043088 0.636249 -1.387151 9 1 0 1.480809 0.126119 -2.146171 10 6 0 1.601167 2.179523 -1.614727 11 1 0 2.311800 2.965311 -1.440142 12 1 0 0.747349 2.459292 -2.197767 13 1 0 0.210776 3.656617 0.119583 14 1 0 1.693307 -1.068974 0.227493 15 1 0 1.522409 2.578920 0.736096 16 1 0 2.141704 0.590909 0.779877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370225 0.000000 3 C 2.411339 2.822046 0.000000 4 C 1.394109 2.410064 1.370025 0.000000 5 H 1.074501 2.111790 3.356980 2.125696 0.000000 6 H 2.125108 3.355700 2.110872 1.074434 2.412187 7 C 2.826296 2.210265 2.960097 3.145937 3.503262 8 H 3.476556 2.473106 3.605144 3.934210 4.194511 9 H 2.902949 2.487170 3.617738 3.439659 3.258471 10 C 3.146975 2.960926 2.208729 2.824220 3.947992 11 H 3.936311 3.607309 2.472256 3.475342 4.846011 12 H 3.439769 3.617718 2.486532 2.900928 4.062988 13 H 3.377602 3.890144 1.074315 2.121095 4.224466 14 H 2.122127 1.074280 3.890380 3.377383 2.429850 15 H 2.729385 2.652982 1.071707 2.129672 3.788722 16 H 2.126384 1.070351 2.647794 2.722954 3.049644 6 7 8 9 10 6 H 0.000000 7 C 3.946643 0.000000 8 H 4.843869 1.073745 0.000000 9 H 4.062911 1.070929 1.810265 0.000000 10 C 3.500301 1.375865 2.124294 2.124474 0.000000 11 H 4.192026 2.124210 2.441746 3.041387 1.073752 12 H 3.255103 2.124201 3.041545 2.446287 1.071079 13 H 2.427125 3.733511 4.406230 4.383040 2.668862 14 H 4.224721 2.672002 2.708647 2.666024 3.735639 15 H 3.051655 2.926196 3.254936 3.784894 2.385810 16 H 3.782356 2.385275 2.347458 3.035551 2.924039 11 12 13 14 15 11 H 0.000000 12 H 1.810403 0.000000 13 H 2.706464 2.663007 0.000000 14 H 4.408968 4.384676 4.953863 0.000000 15 H 2.347008 3.036870 1.806073 3.687141 0.000000 16 H 3.255027 3.781724 3.682802 1.805935 2.082697 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 -1.297131 -0.693765 -0.291072 2 6 0 -0.432334 -1.410019 0.494181 3 6 0 -0.423499 1.412013 0.494438 4 6 0 -1.291912 0.700334 -0.290636 5 1 0 -1.833916 -1.200977 -1.071553 6 1 0 -1.825134 1.211194 -1.071088 7 6 0 1.528510 -0.691962 -0.230219 8 1 0 2.033207 -1.225836 0.552843 9 1 0 1.423462 -1.227530 -1.151642 10 6 0 1.531624 0.683900 -0.230705 11 1 0 2.040316 1.215898 0.551057 12 1 0 1.428930 1.218750 -1.152984 13 1 0 -0.347975 2.477530 0.379886 14 1 0 -0.363505 -2.476307 0.382955 15 1 0 -0.119299 1.043475 1.453708 16 1 0 -0.127632 -1.039204 1.450897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497891 3.6215493 2.3551122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5652326547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603204200 A.U. after 15 cycles Convg = 0.4396D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417699 -0.000108415 -0.000221263 2 6 -0.000402509 -0.000350411 -0.000190045 3 6 0.000418110 0.000392922 -0.000114363 4 6 -0.000109088 0.000080010 0.000074728 5 1 0.000092274 -0.000012387 0.000053390 6 1 -0.000007554 0.000120210 0.000017553 7 6 -0.000005760 -0.000196494 0.000151739 8 1 0.000035906 0.000033206 -0.000052560 9 1 -0.000037579 0.000064044 0.000117779 10 6 -0.000153511 0.000071645 -0.000083029 11 1 0.000017486 -0.000002768 0.000002076 12 1 0.000098631 -0.000051893 0.000173169 13 1 0.000005694 0.000030284 0.000136202 14 1 0.000021149 0.000016579 0.000040652 15 1 -0.000725789 -0.000090485 -0.000228023 16 1 0.000334841 0.000003954 0.000121996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725789 RMS 0.000196266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000549925 RMS 0.000099646 Search for a saddle point. Step number 30 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 17 18 21 22 23 24 27 28 29 30 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 0 0 0 0 0 Eigenvalues --- -0.08478 0.00026 0.00869 0.00945 0.01108 Eigenvalues --- 0.01305 0.01369 0.01428 0.01782 0.02063 Eigenvalues --- 0.02314 0.02426 0.02623 0.03225 0.04067 Eigenvalues --- 0.04704 0.05051 0.05525 0.05891 0.06511 Eigenvalues --- 0.07153 0.07374 0.08637 0.08796 0.10648 Eigenvalues --- 0.11587 0.15731 0.18513 0.23353 0.24956 Eigenvalues --- 0.25784 0.29460 0.30100 0.30195 0.30546 Eigenvalues --- 0.30925 0.32663 0.37927 0.40751 0.40938 Eigenvalues --- 0.42014 0.45127 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R2 R16 1 -0.45018 -0.41745 0.20887 -0.20710 0.20378 R8 A18 A10 A39 R10 1 0.18036 0.17840 0.16708 0.16427 -0.16086 RFO step: Lambda0=3.041352385D-09 Lambda=-2.91407121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02745924 RMS(Int)= 0.00058034 Iteration 2 RMS(Cart)= 0.00058885 RMS(Int)= 0.00025210 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58935 -0.00021 0.00000 0.00059 0.00057 2.58992 R2 2.63448 0.00040 0.00000 0.00476 0.00485 2.63934 R3 2.03051 -0.00006 0.00000 -0.00076 -0.00076 2.02975 R4 4.17680 -0.00011 0.00000 -0.00723 -0.00754 4.16926 R5 4.70007 -0.00011 0.00000 0.00317 0.00348 4.70355 R6 2.03010 -0.00001 0.00000 -0.00036 -0.00036 2.02974 R7 2.02267 0.00021 0.00000 0.00267 0.00269 2.02536 R8 2.58897 0.00003 0.00000 0.00366 0.00377 2.59274 R9 4.17389 0.00001 0.00000 -0.00622 -0.00671 4.16719 R10 4.69886 -0.00009 0.00000 -0.03778 -0.03741 4.66146 R11 2.03016 0.00001 0.00000 -0.00035 -0.00035 2.02982 R12 2.02523 -0.00055 0.00000 -0.00623 -0.00614 2.01910 R13 2.03039 0.00003 0.00000 0.00026 0.00026 2.03064 R14 2.02908 0.00002 0.00000 -0.00062 -0.00062 2.02847 R15 2.02376 -0.00004 0.00000 -0.00186 -0.00178 2.02199 R16 2.60001 0.00012 0.00000 0.00292 0.00306 2.60307 R17 4.50752 0.00001 0.00000 -0.00954 -0.00929 4.49823 R18 2.02910 0.00001 0.00000 -0.00002 -0.00002 2.02908 R19 2.02405 -0.00012 0.00000 -0.00298 -0.00294 2.02111 R20 4.50853 -0.00006 0.00000 0.01526 0.01530 4.52383 R21 5.52563 0.00014 0.00000 -0.05620 -0.05667 5.46897 A1 2.11786 0.00017 0.00000 0.00643 0.00627 2.12413 A2 2.07694 -0.00016 0.00000 -0.00581 -0.00571 2.07123 A3 2.06478 -0.00001 0.00000 -0.00038 -0.00036 2.06442 A4 1.77447 -0.00010 0.00000 -0.01381 -0.01424 1.76023 A5 1.62416 -0.00008 0.00000 -0.03459 -0.03464 1.58952 A6 2.09433 0.00009 0.00000 0.00088 0.00098 2.09531 A7 2.10693 -0.00004 0.00000 0.00777 0.00805 2.11498 A8 1.80461 0.00003 0.00000 0.00608 0.00618 1.81079 A9 1.52729 0.00004 0.00000 0.02396 0.02422 1.55151 A10 1.93226 0.00002 0.00000 0.00188 0.00154 1.93380 A11 2.00223 -0.00002 0.00000 -0.00405 -0.00444 1.99779 A12 1.77390 -0.00014 0.00000 0.00580 0.00546 1.77936 A13 1.62301 -0.00010 0.00000 0.02387 0.02378 1.64679 A14 2.09286 0.00007 0.00000 -0.00031 -0.00028 2.09257 A15 2.11088 -0.00018 0.00000 -0.01497 -0.01483 2.09604 A16 1.80258 0.00012 0.00000 -0.00371 -0.00365 1.79893 A17 1.52485 0.00013 0.00000 -0.02189 -0.02160 1.50325 A18 1.93354 0.00007 0.00000 0.01191 0.01177 1.94530 A19 2.00044 0.00009 0.00000 0.00904 0.00880 2.00924 A20 2.12000 -0.00003 0.00000 -0.00505 -0.00508 2.11493 A21 2.06392 0.00012 0.00000 0.00436 0.00433 2.06825 A22 2.07582 -0.00010 0.00000 -0.00016 -0.00016 2.07567 A23 1.58724 -0.00001 0.00000 -0.01057 -0.01045 1.57679 A24 1.90392 0.00004 0.00000 -0.00377 -0.00441 1.89951 A25 2.00967 0.00002 0.00000 0.00250 0.00230 2.01198 A26 2.09024 0.00001 0.00000 0.00292 0.00302 2.09326 A27 1.30775 -0.00004 0.00000 0.00615 0.00645 1.31421 A28 2.09441 -0.00005 0.00000 -0.00151 -0.00135 2.09306 A29 2.05498 0.00005 0.00000 0.01280 0.01251 2.06749 A30 1.90449 0.00009 0.00000 0.00674 0.00585 1.91034 A31 1.58779 -0.00006 0.00000 0.00892 0.00923 1.59702 A32 1.05084 0.00013 0.00000 0.01274 0.01304 1.06387 A33 2.09010 -0.00002 0.00000 -0.00345 -0.00345 2.08665 A34 2.09375 0.00001 0.00000 0.00113 0.00107 2.09482 A35 1.72025 0.00008 0.00000 0.02388 0.02321 1.74346 A36 2.00968 0.00000 0.00000 0.00302 0.00316 2.01284 A37 1.30687 0.00007 0.00000 -0.00453 -0.00398 1.30290 A38 1.71337 -0.00002 0.00000 -0.03875 -0.03892 1.67446 A39 2.05593 -0.00013 0.00000 -0.02386 -0.02367 2.03226 A40 2.39655 0.00006 0.00000 0.02961 0.02947 2.42602 A41 0.78148 0.00012 0.00000 0.00796 0.00848 0.78995 A42 1.42190 -0.00006 0.00000 0.02054 0.02007 1.44198 D1 -1.02622 0.00001 0.00000 -0.00876 -0.00859 -1.03481 D2 -1.44889 0.00001 0.00000 0.00092 0.00142 -1.44747 D3 -3.00024 0.00001 0.00000 -0.00686 -0.00658 -3.00682 D4 0.58161 -0.00004 0.00000 -0.01789 -0.01774 0.56388 D5 1.87973 0.00003 0.00000 -0.00768 -0.00772 1.87201 D6 1.45705 0.00003 0.00000 0.00200 0.00229 1.45934 D7 -0.09429 0.00003 0.00000 -0.00578 -0.00571 -0.10000 D8 -2.79563 -0.00002 0.00000 -0.01682 -0.01687 -2.81250 D9 -0.00060 0.00001 0.00000 -0.00550 -0.00544 -0.00604 D10 2.90758 -0.00003 0.00000 -0.00965 -0.00980 2.89777 D11 -2.90813 0.00000 0.00000 -0.00585 -0.00560 -2.91373 D12 0.00004 -0.00003 0.00000 -0.01000 -0.00996 -0.00992 D13 3.01348 -0.00007 0.00000 0.05326 0.05316 3.06664 D14 0.88285 -0.00008 0.00000 0.05541 0.05521 0.93807 D15 -1.08758 0.00000 0.00000 0.05077 0.05061 -1.03697 D16 3.06498 -0.00002 0.00000 0.05292 0.05266 3.11765 D17 -1.32885 0.00012 0.00000 0.01324 0.01348 -1.31537 D18 0.53720 0.00001 0.00000 -0.02580 -0.02573 0.51147 D19 2.23117 0.00005 0.00000 0.00177 0.00182 2.23299 D20 1.02769 -0.00006 0.00000 -0.00672 -0.00681 1.02088 D21 -1.87893 -0.00005 0.00000 -0.00313 -0.00301 -1.88195 D22 1.45030 -0.00007 0.00000 0.00422 0.00370 1.45401 D23 -1.45632 -0.00007 0.00000 0.00782 0.00751 -1.44881 D24 2.99810 0.00002 0.00000 -0.00735 -0.00761 2.99049 D25 0.09148 0.00002 0.00000 -0.00376 -0.00381 0.08767 D26 -0.58236 -0.00002 0.00000 -0.02156 -0.02164 -0.60400 D27 2.79420 -0.00001 0.00000 -0.01797 -0.01783 2.77637 D28 -0.88402 0.00002 0.00000 0.05373 0.05366 -0.83036 D29 -3.01485 0.00004 0.00000 0.05213 0.05203 -2.96281 D30 -1.28941 0.00004 0.00000 0.00133 0.00141 -1.28800 D31 -3.06343 -0.00005 0.00000 0.05312 0.05315 -3.01028 D32 1.08893 -0.00003 0.00000 0.05152 0.05152 1.14045 D33 2.81436 -0.00003 0.00000 0.00072 0.00090 2.81526 D34 0.00097 0.00003 0.00000 -0.06360 -0.06363 -0.06266 D35 1.79243 0.00001 0.00000 -0.04966 -0.04989 1.74254 D36 -1.81262 -0.00001 0.00000 -0.04719 -0.04718 -1.85980 D37 0.44119 -0.00011 0.00000 -0.05754 -0.05787 0.38333 D38 -1.78950 0.00001 0.00000 -0.04932 -0.04912 -1.83862 D39 0.00196 -0.00002 0.00000 -0.03538 -0.03537 -0.03341 D40 2.68009 -0.00003 0.00000 -0.03291 -0.03266 2.64743 D41 -1.34927 -0.00014 0.00000 -0.04325 -0.04335 -1.39263 D42 1.81361 0.00004 0.00000 -0.05954 -0.05953 1.75408 D43 -2.67811 0.00002 0.00000 -0.04560 -0.04578 -2.72390 D44 0.00002 0.00000 0.00000 -0.04313 -0.04307 -0.04306 D45 2.25383 -0.00010 0.00000 -0.05347 -0.05376 2.20007 D46 1.66645 0.00005 0.00000 -0.02130 -0.02120 1.64525 D47 -3.10838 0.00001 0.00000 0.01397 0.01362 -3.09476 D48 0.69516 -0.00003 0.00000 0.03471 0.03533 0.73050 D49 2.14953 -0.00021 0.00000 -0.03397 -0.03379 2.11573 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.121812 0.001800 NO RMS Displacement 0.027431 0.001200 NO Predicted change in Energy=-1.477251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086437 0.291017 0.388892 2 6 0 1.417369 -0.032382 0.340087 3 6 0 0.544712 2.655737 0.265507 4 6 0 -0.348510 1.617636 0.348787 5 1 0 -0.638798 -0.487078 0.239593 6 1 0 -1.388807 1.810749 0.161202 7 6 0 1.990640 0.858373 -1.595260 8 1 0 3.015499 0.589902 -1.422589 9 1 0 1.416348 0.140631 -2.142902 10 6 0 1.619243 2.184830 -1.601697 11 1 0 2.354446 2.941671 -1.402731 12 1 0 0.781269 2.503118 -2.185112 13 1 0 0.189659 3.655221 0.096012 14 1 0 1.718349 -1.059289 0.247643 15 1 0 1.492208 2.587797 0.754629 16 1 0 2.160814 0.611419 0.766132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370529 0.000000 3 C 2.411875 2.827203 0.000000 4 C 1.396676 2.416809 1.372018 0.000000 5 H 1.074099 2.108239 3.358371 2.127443 0.000000 6 H 2.130205 3.362106 2.112671 1.074569 2.418403 7 C 2.807979 2.206276 2.963728 3.134872 3.477193 8 H 3.456906 2.459326 3.636225 3.938346 4.156516 9 H 2.863785 2.489010 3.589700 3.391871 3.208416 10 C 3.146183 2.954201 2.205181 2.828100 3.953251 11 H 3.921702 3.572187 2.477885 3.482363 4.838705 12 H 3.464344 3.634559 2.466736 2.912237 4.103299 13 H 3.378506 3.894260 1.074132 2.122563 4.226772 14 H 2.122832 1.074092 3.896044 3.383499 2.425620 15 H 2.717564 2.653824 1.068459 2.119944 3.776415 16 H 2.132606 1.071776 2.653610 2.735572 3.053157 6 7 8 9 10 6 H 0.000000 7 C 3.925920 0.000000 8 H 4.837021 1.073419 0.000000 9 H 3.995885 1.069989 1.810519 0.000000 10 C 3.506582 1.377485 2.127300 2.124340 0.000000 11 H 4.211510 2.123571 2.442991 3.045276 1.073741 12 H 3.270137 2.125016 3.038688 2.446723 1.069524 13 H 2.428555 3.731796 4.437083 4.343944 2.662326 14 H 4.230722 2.673548 2.681810 2.691787 3.735530 15 H 3.042402 2.959953 3.324496 3.793424 2.393907 16 H 3.795279 2.380361 2.349777 3.039466 2.894052 11 12 13 14 15 11 H 0.000000 12 H 1.810893 0.000000 13 H 2.727946 2.623142 0.000000 14 H 4.374476 4.414427 4.958477 0.000000 15 H 2.350081 3.025670 1.808261 3.689093 0.000000 16 H 3.189285 3.767163 3.687716 1.804403 2.086441 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 -1.288756 -0.701760 -0.283300 2 6 0 -0.421165 -1.409867 0.506778 3 6 0 -0.430225 1.417236 0.484761 4 6 0 -1.293755 0.694814 -0.299367 5 1 0 -1.822525 -1.221539 -1.056999 6 1 0 -1.822557 1.196654 -1.088813 7 6 0 1.519065 -0.688530 -0.256655 8 1 0 2.033387 -1.257208 0.494548 9 1 0 1.382797 -1.187003 -1.193582 10 6 0 1.532803 0.687964 -0.206255 11 1 0 2.033708 1.183326 0.604072 12 1 0 1.446963 1.257364 -1.107531 13 1 0 -0.353078 2.480901 0.356601 14 1 0 -0.353260 -2.477303 0.408590 15 1 0 -0.154492 1.055677 1.451639 16 1 0 -0.098750 -1.030015 1.455706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4360971 3.6372973 2.3597914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6110210355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603047183 A.U. after 11 cycles Convg = 0.9428D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001311455 0.001864091 0.000919404 2 6 0.000712785 0.001665703 -0.000924012 3 6 -0.002595852 -0.002060426 -0.000165413 4 6 0.001898506 -0.001302939 -0.000841387 5 1 -0.000424638 -0.000112325 0.000246170 6 1 0.000062830 -0.000578363 -0.000035263 7 6 -0.000155757 0.000990984 0.001371901 8 1 0.000165412 0.000117644 -0.000033751 9 1 0.000236490 -0.000238935 -0.001043074 10 6 0.000563589 -0.001157771 0.001209020 11 1 0.000144907 0.000204395 -0.000809625 12 1 -0.000643418 0.000246513 -0.000541578 13 1 0.000407397 0.000192587 0.000455139 14 1 -0.000330001 -0.000245932 -0.000247369 15 1 0.002368929 0.000887278 -0.000098880 16 1 -0.001099724 -0.000472505 0.000538716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595852 RMS 0.000971481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002823742 RMS 0.000447181 Search for a saddle point. Step number 31 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 16 17 18 22 23 24 25 27 28 29 30 31 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 0 0 0 0 0 0 Eigenvalues --- -0.07807 0.00203 0.00813 0.00994 0.01274 Eigenvalues --- 0.01330 0.01379 0.01522 0.01759 0.02086 Eigenvalues --- 0.02294 0.02473 0.02591 0.03222 0.04074 Eigenvalues --- 0.04698 0.05032 0.05513 0.05884 0.06488 Eigenvalues --- 0.07191 0.07459 0.08625 0.08972 0.10842 Eigenvalues --- 0.11649 0.15806 0.18487 0.23447 0.25219 Eigenvalues --- 0.25886 0.29514 0.30121 0.30206 0.30555 Eigenvalues --- 0.31001 0.32633 0.38274 0.40755 0.40940 Eigenvalues --- 0.42718 0.45882 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R1 R2 1 -0.44269 -0.43931 0.19846 0.19775 -0.19448 R5 R10 R8 A18 A10 1 -0.17736 -0.17461 0.17292 0.17010 0.16347 RFO step: Lambda0=2.389788494D-06 Lambda=-3.05035635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02428693 RMS(Int)= 0.00045063 Iteration 2 RMS(Cart)= 0.00046143 RMS(Int)= 0.00019514 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58992 0.00003 0.00000 -0.00107 -0.00108 2.58884 R2 2.63934 -0.00282 0.00000 -0.00427 -0.00420 2.63514 R3 2.02975 0.00033 0.00000 0.00067 0.00067 2.03042 R4 4.16926 -0.00008 0.00000 0.00593 0.00567 4.17493 R5 4.70355 0.00021 0.00000 -0.00327 -0.00303 4.70052 R6 2.02974 0.00016 0.00000 0.00038 0.00038 2.03012 R7 2.02536 -0.00057 0.00000 -0.00155 -0.00152 2.02384 R8 2.59274 -0.00074 0.00000 -0.00390 -0.00381 2.58893 R9 4.16719 -0.00014 0.00000 0.00781 0.00743 4.17462 R10 4.66146 0.00034 0.00000 0.03102 0.03133 4.69278 R11 2.02982 -0.00003 0.00000 0.00026 0.00026 2.03008 R12 2.01910 0.00151 0.00000 0.00436 0.00445 2.02355 R13 2.03064 -0.00016 0.00000 -0.00021 -0.00021 2.03043 R14 2.02847 0.00012 0.00000 0.00066 0.00066 2.02913 R15 2.02199 0.00043 0.00000 0.00127 0.00133 2.02332 R16 2.60307 -0.00093 0.00000 -0.00304 -0.00293 2.60014 R17 4.49823 0.00001 0.00000 0.01024 0.01043 4.50866 R18 2.02908 0.00009 0.00000 0.00007 0.00007 2.02915 R19 2.02111 0.00072 0.00000 0.00232 0.00233 2.02344 R20 4.52383 -0.00030 0.00000 -0.01637 -0.01634 4.50749 R21 5.46897 -0.00028 0.00000 0.05510 0.05474 5.52370 A1 2.12413 -0.00048 0.00000 -0.00443 -0.00456 2.11957 A2 2.07123 0.00051 0.00000 0.00434 0.00442 2.07565 A3 2.06442 -0.00004 0.00000 0.00011 0.00013 2.06455 A4 1.76023 0.00029 0.00000 0.01256 0.01222 1.77244 A5 1.58952 0.00024 0.00000 0.03026 0.03020 1.61972 A6 2.09531 -0.00031 0.00000 -0.00146 -0.00138 2.09392 A7 2.11498 0.00011 0.00000 -0.00613 -0.00591 2.10906 A8 1.81079 -0.00002 0.00000 -0.00615 -0.00607 1.80472 A9 1.55151 -0.00015 0.00000 -0.02243 -0.02222 1.52929 A10 1.93380 0.00022 0.00000 0.00026 -0.00002 1.93378 A11 1.99779 0.00004 0.00000 0.00341 0.00311 2.00090 A12 1.77936 0.00023 0.00000 -0.00436 -0.00463 1.77473 A13 1.64679 0.00023 0.00000 -0.02049 -0.02057 1.62622 A14 2.09257 0.00003 0.00000 0.00126 0.00129 2.09386 A15 2.09604 0.00107 0.00000 0.01168 0.01178 2.10783 A16 1.79893 0.00001 0.00000 0.00517 0.00521 1.80414 A17 1.50325 -0.00009 0.00000 0.02101 0.02124 1.52449 A18 1.94530 -0.00043 0.00000 -0.01202 -0.01215 1.93315 A19 2.00924 -0.00103 0.00000 -0.00749 -0.00767 2.00157 A20 2.11493 0.00065 0.00000 0.00438 0.00435 2.11928 A21 2.06825 -0.00081 0.00000 -0.00377 -0.00378 2.06447 A22 2.07567 0.00021 0.00000 0.00032 0.00033 2.07600 A23 1.57679 0.00025 0.00000 0.01014 0.01023 1.58702 A24 1.89951 -0.00003 0.00000 0.00516 0.00466 1.90417 A25 2.01198 -0.00003 0.00000 -0.00180 -0.00196 2.01002 A26 2.09326 -0.00004 0.00000 -0.00307 -0.00301 2.09025 A27 1.31421 0.00025 0.00000 -0.00559 -0.00535 1.30885 A28 2.09306 -0.00005 0.00000 0.00035 0.00046 2.09352 A29 2.06749 -0.00010 0.00000 -0.01030 -0.01055 2.05694 A30 1.91034 -0.00043 0.00000 -0.00473 -0.00541 1.90493 A31 1.59702 0.00046 0.00000 -0.00770 -0.00747 1.58955 A32 1.06387 -0.00049 0.00000 -0.01112 -0.01088 1.05299 A33 2.08665 0.00007 0.00000 0.00294 0.00296 2.08960 A34 2.09482 0.00001 0.00000 -0.00018 -0.00023 2.09459 A35 1.74346 -0.00004 0.00000 -0.02060 -0.02109 1.72237 A36 2.01284 -0.00014 0.00000 -0.00299 -0.00289 2.00995 A37 1.30290 -0.00018 0.00000 0.00406 0.00449 1.30738 A38 1.67446 0.00035 0.00000 0.03468 0.03456 1.70901 A39 2.03226 0.00030 0.00000 0.01928 0.01941 2.05166 A40 2.42602 -0.00027 0.00000 -0.02640 -0.02649 2.39953 A41 0.78995 -0.00013 0.00000 -0.00787 -0.00747 0.78248 A42 1.44198 -0.00020 0.00000 -0.01951 -0.01986 1.42212 D1 -1.03481 0.00007 0.00000 0.00700 0.00712 -1.02769 D2 -1.44747 0.00000 0.00000 -0.00205 -0.00166 -1.44913 D3 -3.00682 0.00003 0.00000 0.00638 0.00660 -3.00021 D4 0.56388 0.00046 0.00000 0.01690 0.01703 0.58091 D5 1.87201 0.00006 0.00000 0.00718 0.00714 1.87914 D6 1.45934 -0.00002 0.00000 -0.00187 -0.00165 1.45770 D7 -0.10000 0.00002 0.00000 0.00656 0.00662 -0.09338 D8 -2.81250 0.00045 0.00000 0.01708 0.01705 -2.79545 D9 -0.00604 -0.00006 0.00000 0.00581 0.00585 -0.00019 D10 2.89777 0.00020 0.00000 0.01034 0.01021 2.90799 D11 -2.91373 -0.00012 0.00000 0.00508 0.00527 -2.90846 D12 -0.00992 0.00015 0.00000 0.00961 0.00964 -0.00029 D13 3.06664 0.00000 0.00000 -0.04686 -0.04692 3.01972 D14 0.93807 -0.00005 0.00000 -0.04880 -0.04894 0.88912 D15 -1.03697 -0.00022 0.00000 -0.04554 -0.04565 -1.08262 D16 3.11765 -0.00027 0.00000 -0.04747 -0.04767 3.06997 D17 -1.31537 -0.00053 0.00000 -0.01268 -0.01250 -1.32787 D18 0.51147 0.00000 0.00000 0.02323 0.02329 0.53476 D19 2.23299 -0.00004 0.00000 -0.00174 -0.00170 2.23129 D20 1.02088 0.00013 0.00000 0.00487 0.00480 1.02568 D21 -1.88195 0.00000 0.00000 0.00086 0.00095 -1.88099 D22 1.45401 0.00029 0.00000 -0.00380 -0.00419 1.44982 D23 -1.44881 0.00016 0.00000 -0.00781 -0.00804 -1.45686 D24 2.99049 0.00032 0.00000 0.00879 0.00860 2.99909 D25 0.08767 0.00019 0.00000 0.00479 0.00475 0.09242 D26 -0.60400 0.00023 0.00000 0.02055 0.02048 -0.58351 D27 2.77637 0.00010 0.00000 0.01655 0.01663 2.79300 D28 -0.83036 0.00022 0.00000 -0.04651 -0.04655 -0.87691 D29 -2.96281 0.00004 0.00000 -0.04517 -0.04524 -3.00805 D30 -1.28800 0.00020 0.00000 -0.00086 -0.00080 -1.28880 D31 -3.01028 0.00008 0.00000 -0.04820 -0.04816 -3.05844 D32 1.14045 -0.00009 0.00000 -0.04686 -0.04685 1.09360 D33 2.81526 0.00006 0.00000 -0.00255 -0.00241 2.81285 D34 -0.06266 0.00006 0.00000 0.05578 0.05576 -0.00690 D35 1.74254 0.00040 0.00000 0.04445 0.04427 1.78681 D36 -1.85980 0.00025 0.00000 0.04310 0.04311 -1.81669 D37 0.38333 0.00063 0.00000 0.05078 0.05051 0.43383 D38 -1.83862 -0.00021 0.00000 0.04120 0.04136 -1.79726 D39 -0.03341 0.00012 0.00000 0.02986 0.02987 -0.00354 D40 2.64743 -0.00003 0.00000 0.02851 0.02871 2.67614 D41 -1.39263 0.00035 0.00000 0.03619 0.03610 -1.35652 D42 1.75408 0.00008 0.00000 0.05300 0.05301 1.80709 D43 -2.72390 0.00042 0.00000 0.04166 0.04152 -2.68238 D44 -0.04306 0.00026 0.00000 0.04031 0.04036 -0.00270 D45 2.20007 0.00064 0.00000 0.04799 0.04776 2.24783 D46 1.64525 -0.00027 0.00000 0.01741 0.01747 1.66272 D47 -3.09476 0.00001 0.00000 -0.01213 -0.01239 -3.10714 D48 0.73050 0.00006 0.00000 -0.03153 -0.03103 0.69947 D49 2.11573 0.00079 0.00000 0.02781 0.02793 2.14367 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.107786 0.001800 NO RMS Displacement 0.024306 0.001200 NO Predicted change in Energy=-1.598887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075291 0.292826 0.387163 2 6 0 1.403305 -0.039509 0.335065 3 6 0 0.555516 2.652867 0.272520 4 6 0 -0.343550 1.622532 0.356173 5 1 0 -0.659266 -0.476147 0.233690 6 1 0 -1.383985 1.824639 0.179794 7 6 0 2.010964 0.865898 -1.586367 8 1 0 3.040420 0.630819 -1.391598 9 1 0 1.473386 0.127970 -2.145707 10 6 0 1.603766 2.179917 -1.613659 11 1 0 2.317592 2.962313 -1.436718 12 1 0 0.751373 2.464472 -2.195880 13 1 0 0.207616 3.657465 0.118216 14 1 0 1.695460 -1.067876 0.229199 15 1 0 1.517838 2.579220 0.736369 16 1 0 2.145152 0.591946 0.779933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369957 0.000000 3 C 2.411131 2.823393 0.000000 4 C 1.394455 2.411292 1.370002 0.000000 5 H 1.074453 2.110718 3.356775 2.125826 0.000000 6 H 2.125779 3.356805 2.110977 1.074459 2.412828 7 C 2.823129 2.209278 2.960921 3.144788 3.499117 8 H 3.474222 2.472013 3.610085 3.935663 4.189823 9 H 2.897805 2.487406 3.614611 3.434294 3.251875 10 C 3.146527 2.960331 2.209114 2.825412 3.948251 11 H 3.934540 3.603618 2.474300 3.477232 4.845095 12 H 3.441692 3.619478 2.483314 2.901843 4.066934 13 H 3.377964 3.891570 1.074273 2.121641 4.225112 14 H 2.121652 1.074291 3.891694 3.378162 2.427941 15 H 2.725891 2.651774 1.070815 2.127103 3.785200 16 H 2.127925 1.070971 2.651756 2.726777 3.050240 6 7 8 9 10 6 H 0.000000 7 C 3.945147 0.000000 8 H 4.844567 1.073767 0.000000 9 H 4.056009 1.070695 1.810285 0.000000 10 C 3.502763 1.375937 2.124380 2.123808 0.000000 11 H 4.196317 2.123999 2.441389 3.041191 1.073778 12 H 3.257755 2.124504 3.041199 2.446030 1.070760 13 H 2.428217 3.735039 4.411905 4.380052 2.670539 14 H 4.225170 2.671199 2.705821 2.668247 3.735330 15 H 3.049548 2.928096 3.262325 3.783776 2.385259 16 H 3.786093 2.385881 2.349161 3.037418 2.923017 11 12 13 14 15 11 H 0.000000 12 H 1.810307 0.000000 13 H 2.711651 2.659688 0.000000 14 H 4.405082 4.387458 4.955285 0.000000 15 H 2.347056 3.032939 1.805938 3.686473 0.000000 16 H 3.249909 3.782120 3.686370 1.805697 2.084389 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 -1.294294 -0.696747 -0.290056 2 6 0 -0.428505 -1.410966 0.495489 3 6 0 -0.427134 1.412425 0.492871 4 6 0 -1.293637 0.697707 -0.291512 5 1 0 -1.829767 -1.206533 -1.069695 6 1 0 -1.828434 1.206293 -1.072406 7 6 0 1.528251 -0.689099 -0.233156 8 1 0 2.036084 -1.226227 0.545674 9 1 0 1.420912 -1.219778 -1.156870 10 6 0 1.531034 0.686824 -0.227729 11 1 0 2.038444 1.215133 0.557397 12 1 0 1.428406 1.226221 -1.146992 13 1 0 -0.354451 2.478149 0.378799 14 1 0 -0.357787 -2.477132 0.384179 15 1 0 -0.124789 1.043702 1.451660 16 1 0 -0.122902 -1.040685 1.452818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4476340 3.6237179 2.3552472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5714066276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603206918 A.U. after 11 cycles Convg = 0.7409D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095343 0.000112508 0.000036186 2 6 0.000226902 -0.000069067 -0.000168375 3 6 0.000038974 0.000098610 0.000009733 4 6 -0.000013443 -0.000125141 -0.000093772 5 1 -0.000001666 -0.000009530 0.000035164 6 1 0.000004953 0.000013638 -0.000006051 7 6 0.000073588 0.000048400 0.000095376 8 1 -0.000005835 0.000019292 0.000000677 9 1 -0.000048793 -0.000116922 0.000015457 10 6 -0.000011231 0.000062070 0.000133155 11 1 -0.000007202 0.000021935 -0.000042487 12 1 -0.000026583 -0.000053391 -0.000029234 13 1 0.000014823 0.000016214 0.000060491 14 1 -0.000024088 -0.000011765 0.000019955 15 1 -0.000003728 0.000101938 -0.000038260 16 1 -0.000121328 -0.000108789 -0.000028013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226902 RMS 0.000072412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110658 RMS 0.000033403 Search for a saddle point. Step number 32 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 17 18 21 22 23 24 27 28 29 30 31 32 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 0 0 0 0 0 0 0 Eigenvalues --- -0.07620 0.00209 0.00872 0.01080 0.01285 Eigenvalues --- 0.01355 0.01410 0.01581 0.01740 0.02067 Eigenvalues --- 0.02295 0.02423 0.02603 0.03166 0.04044 Eigenvalues --- 0.04704 0.05089 0.05516 0.05890 0.06535 Eigenvalues --- 0.07193 0.07530 0.08641 0.09107 0.10906 Eigenvalues --- 0.11757 0.15382 0.18435 0.23403 0.25542 Eigenvalues --- 0.26001 0.29484 0.30123 0.30204 0.30556 Eigenvalues --- 0.30967 0.32763 0.38314 0.40758 0.40944 Eigenvalues --- 0.42656 0.45927 Eigenvectors required to have negative eigenvalues: R9 R4 R2 R1 R16 1 -0.45096 -0.43114 -0.19630 0.19561 0.19557 A18 R8 R10 R5 D40 1 0.17206 0.16890 -0.16757 -0.16683 -0.16415 RFO step: Lambda0=7.153759345D-08 Lambda=-2.96892814D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330981 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58884 0.00011 0.00000 0.00014 0.00014 2.58898 R2 2.63514 -0.00001 0.00000 0.00020 0.00020 2.63534 R3 2.03042 0.00000 0.00000 -0.00006 -0.00006 2.03037 R4 4.17493 -0.00004 0.00000 0.00159 0.00159 4.17652 R5 4.70052 -0.00005 0.00000 -0.00370 -0.00370 4.69682 R6 2.03012 0.00000 0.00000 -0.00005 -0.00005 2.03007 R7 2.02384 -0.00008 0.00000 -0.00035 -0.00035 2.02349 R8 2.58893 0.00009 0.00000 0.00017 0.00017 2.58910 R9 4.17462 -0.00001 0.00000 -0.00030 -0.00032 4.17430 R10 4.69278 0.00000 0.00000 0.00255 0.00255 4.69534 R11 2.03008 0.00000 0.00000 -0.00001 -0.00001 2.03008 R12 2.02355 -0.00003 0.00000 -0.00002 -0.00002 2.02353 R13 2.03043 0.00000 0.00000 0.00003 0.00003 2.03046 R14 2.02913 -0.00001 0.00000 0.00002 0.00002 2.02914 R15 2.02332 0.00011 0.00000 0.00056 0.00056 2.02388 R16 2.60014 0.00006 0.00000 -0.00005 -0.00005 2.60009 R17 4.50866 -0.00005 0.00000 0.00020 0.00021 4.50887 R18 2.02915 0.00000 0.00000 -0.00006 -0.00006 2.02909 R19 2.02344 0.00002 0.00000 -0.00010 -0.00010 2.02334 R20 4.50749 -0.00001 0.00000 0.00036 0.00036 4.50785 R21 5.52370 0.00005 0.00000 0.00626 0.00625 5.52995 A1 2.11957 0.00002 0.00000 0.00018 0.00018 2.11976 A2 2.07565 -0.00002 0.00000 -0.00020 -0.00019 2.07545 A3 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 A4 1.77244 -0.00003 0.00000 0.00087 0.00086 1.77330 A5 1.61972 -0.00001 0.00000 0.00342 0.00342 1.62314 A6 2.09392 0.00002 0.00000 0.00024 0.00024 2.09416 A7 2.10906 -0.00004 0.00000 -0.00078 -0.00077 2.10829 A8 1.80472 0.00003 0.00000 0.00026 0.00026 1.80498 A9 1.52929 0.00000 0.00000 -0.00222 -0.00221 1.52708 A10 1.93378 0.00004 0.00000 -0.00065 -0.00066 1.93312 A11 2.00090 0.00001 0.00000 0.00024 0.00024 2.00114 A12 1.77473 -0.00005 0.00000 -0.00118 -0.00119 1.77354 A13 1.62622 -0.00005 0.00000 -0.00378 -0.00378 1.62244 A14 2.09386 0.00002 0.00000 -0.00012 -0.00012 2.09374 A15 2.10783 0.00006 0.00000 0.00037 0.00037 2.10820 A16 1.80414 0.00004 0.00000 0.00012 0.00012 1.80427 A17 1.52449 0.00004 0.00000 0.00244 0.00244 1.52693 A18 1.93315 0.00000 0.00000 0.00073 0.00072 1.93387 A19 2.00157 -0.00007 0.00000 0.00011 0.00011 2.00168 A20 2.11928 0.00004 0.00000 0.00029 0.00029 2.11957 A21 2.06447 -0.00001 0.00000 0.00006 0.00005 2.06453 A22 2.07600 -0.00003 0.00000 -0.00034 -0.00034 2.07565 A23 1.58702 0.00000 0.00000 0.00069 0.00070 1.58771 A24 1.90417 0.00002 0.00000 0.00031 0.00030 1.90447 A25 2.01002 -0.00002 0.00000 -0.00005 -0.00006 2.00996 A26 2.09025 -0.00001 0.00000 -0.00002 -0.00002 2.09023 A27 1.30885 0.00001 0.00000 -0.00151 -0.00150 1.30735 A28 2.09352 0.00003 0.00000 0.00091 0.00092 2.09443 A29 2.05694 -0.00005 0.00000 -0.00379 -0.00379 2.05315 A30 1.90493 0.00003 0.00000 -0.00001 -0.00002 1.90491 A31 1.58955 -0.00001 0.00000 -0.00162 -0.00162 1.58793 A32 1.05299 0.00004 0.00000 -0.00072 -0.00072 1.05227 A33 2.08960 0.00001 0.00000 0.00055 0.00055 2.09015 A34 2.09459 -0.00002 0.00000 -0.00081 -0.00081 2.09377 A35 1.72237 0.00006 0.00000 -0.00256 -0.00257 1.71979 A36 2.00995 0.00000 0.00000 0.00030 0.00030 2.01025 A37 1.30738 -0.00002 0.00000 0.00080 0.00081 1.30819 A38 1.70901 0.00005 0.00000 0.00485 0.00485 1.71386 A39 2.05166 -0.00002 0.00000 0.00230 0.00230 2.05397 A40 2.39953 -0.00002 0.00000 -0.00419 -0.00419 2.39534 A41 0.78248 0.00009 0.00000 -0.00052 -0.00051 0.78197 A42 1.42212 0.00001 0.00000 -0.00193 -0.00193 1.42018 D1 -1.02769 0.00003 0.00000 0.00118 0.00118 -1.02650 D2 -1.44913 -0.00001 0.00000 -0.00046 -0.00045 -1.44959 D3 -3.00021 0.00001 0.00000 0.00012 0.00013 -3.00009 D4 0.58091 0.00002 0.00000 0.00084 0.00084 0.58175 D5 1.87914 0.00003 0.00000 0.00112 0.00112 1.88026 D6 1.45770 -0.00001 0.00000 -0.00052 -0.00051 1.45718 D7 -0.09338 0.00000 0.00000 0.00006 0.00006 -0.09332 D8 -2.79545 0.00001 0.00000 0.00078 0.00078 -2.79467 D9 -0.00019 -0.00003 0.00000 0.00078 0.00079 0.00060 D10 2.90799 -0.00002 0.00000 0.00077 0.00076 2.90875 D11 -2.90846 -0.00002 0.00000 0.00087 0.00087 -2.90758 D12 -0.00029 -0.00001 0.00000 0.00085 0.00085 0.00056 D13 3.01972 -0.00004 0.00000 -0.00694 -0.00694 3.01278 D14 0.88912 -0.00003 0.00000 -0.00728 -0.00728 0.88184 D15 -1.08262 -0.00002 0.00000 -0.00619 -0.00619 -1.08881 D16 3.06997 -0.00002 0.00000 -0.00654 -0.00654 3.06344 D17 -1.32787 0.00003 0.00000 0.00002 0.00002 -1.32785 D18 0.53476 0.00002 0.00000 0.00353 0.00354 0.53829 D19 2.23129 0.00004 0.00000 0.00068 0.00068 2.23197 D20 1.02568 0.00000 0.00000 0.00083 0.00083 1.02651 D21 -1.88099 -0.00002 0.00000 0.00080 0.00080 -1.88019 D22 1.44982 0.00000 0.00000 -0.00055 -0.00056 1.44926 D23 -1.45686 -0.00001 0.00000 -0.00058 -0.00059 -1.45744 D24 2.99909 0.00002 0.00000 0.00008 0.00008 2.99917 D25 0.09242 0.00001 0.00000 0.00005 0.00005 0.09247 D26 -0.58351 0.00001 0.00000 0.00105 0.00105 -0.58246 D27 2.79300 0.00000 0.00000 0.00102 0.00102 2.79402 D28 -0.87691 0.00002 0.00000 -0.00678 -0.00678 -0.88370 D29 -3.00805 0.00000 0.00000 -0.00669 -0.00670 -3.01475 D30 -1.28880 0.00006 0.00000 -0.00013 -0.00012 -1.28893 D31 -3.05844 0.00000 0.00000 -0.00619 -0.00619 -3.06463 D32 1.09360 -0.00002 0.00000 -0.00610 -0.00610 1.08751 D33 2.81285 0.00004 0.00000 0.00047 0.00047 2.81333 D34 -0.00690 0.00001 0.00000 0.00794 0.00794 0.00104 D35 1.78681 0.00003 0.00000 0.00617 0.00617 1.79298 D36 -1.81669 0.00001 0.00000 0.00634 0.00634 -1.81035 D37 0.43383 0.00002 0.00000 0.00665 0.00664 0.44047 D38 -1.79726 -0.00001 0.00000 0.00687 0.00688 -1.79038 D39 -0.00354 0.00001 0.00000 0.00511 0.00511 0.00157 D40 2.67614 -0.00001 0.00000 0.00528 0.00528 2.68142 D41 -1.35652 0.00001 0.00000 0.00558 0.00558 -1.35094 D42 1.80709 0.00000 0.00000 0.00483 0.00483 1.81192 D43 -2.68238 0.00001 0.00000 0.00306 0.00306 -2.67932 D44 -0.00270 -0.00001 0.00000 0.00323 0.00323 0.00053 D45 2.24783 0.00001 0.00000 0.00354 0.00353 2.25136 D46 1.66272 0.00005 0.00000 0.00227 0.00227 1.66500 D47 -3.10714 0.00002 0.00000 -0.00255 -0.00255 -3.10970 D48 0.69947 -0.00005 0.00000 -0.00587 -0.00585 0.69362 D49 2.14367 0.00005 0.00000 0.00264 0.00264 2.14631 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013184 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-1.447983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074257 0.293235 0.386443 2 6 0 1.401822 -0.041164 0.334150 3 6 0 0.557479 2.653119 0.273419 4 6 0 -0.342750 1.623659 0.356805 5 1 0 -0.661324 -0.474524 0.232003 6 1 0 -1.383009 1.827444 0.181237 7 6 0 2.013736 0.867168 -1.585516 8 1 0 3.043543 0.636496 -1.387313 9 1 0 1.480363 0.125468 -2.144461 10 6 0 1.601185 2.179443 -1.614903 11 1 0 2.311686 2.965474 -1.440895 12 1 0 0.746520 2.458442 -2.196385 13 1 0 0.210483 3.658200 0.120248 14 1 0 1.692599 -1.069775 0.227133 15 1 0 1.520463 2.577986 0.735633 16 1 0 2.143825 0.588681 0.780593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.411499 2.824139 0.000000 4 C 1.394561 2.411572 1.370093 0.000000 5 H 1.074423 2.110641 3.356984 2.125896 0.000000 6 H 2.125920 3.357136 2.110860 1.074473 2.412978 7 C 2.824818 2.210118 2.960733 3.146095 3.501351 8 H 3.475730 2.473440 3.606287 3.934897 4.193160 9 H 2.900131 2.485448 3.617578 3.438699 3.254904 10 C 3.145580 2.961359 2.208947 2.824077 3.946333 11 H 3.935240 3.608117 2.472585 3.475374 4.844684 12 H 3.436722 3.616775 2.484666 2.898647 4.059727 13 H 3.378225 3.892343 1.074269 2.121646 4.225155 14 H 2.121840 1.074265 3.892374 3.378468 2.428024 15 H 2.726450 2.652397 1.070806 2.127396 3.785717 16 H 2.127382 1.070787 2.652475 2.726505 3.049626 6 7 8 9 10 6 H 0.000000 7 C 3.947331 0.000000 8 H 4.844901 1.073776 0.000000 9 H 4.062572 1.070992 1.810512 0.000000 10 C 3.500776 1.375910 2.124353 2.124580 0.000000 11 H 4.192516 2.124283 2.441848 3.041666 1.073748 12 H 3.253634 2.123947 3.041446 2.446219 1.070707 13 H 2.427880 3.735132 4.407909 4.384255 2.670491 14 H 4.225559 2.672185 2.709769 2.664228 3.736157 15 H 3.049725 2.925397 3.255159 3.783041 2.385450 16 H 3.785805 2.385990 2.347679 3.034912 2.926325 11 12 13 14 15 11 H 0.000000 12 H 1.810411 0.000000 13 H 2.707784 2.663371 0.000000 14 H 4.410082 4.383700 4.955990 0.000000 15 H 2.348075 3.034800 1.805992 3.687054 0.000000 16 H 3.257657 3.782970 3.687250 1.805658 2.085171 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 1.294420 0.696329 -0.290973 2 6 0 0.429145 1.412038 0.493914 3 6 0 0.426630 -1.412100 0.494391 4 6 0 1.293478 -0.698231 -0.290542 5 1 0 1.829595 1.204937 -1.071544 6 1 0 1.828439 -1.208041 -1.070545 7 6 0 -1.529734 0.688759 -0.230159 8 1 0 -2.036253 1.221555 0.552504 9 1 0 -1.424269 1.224621 -1.151438 10 6 0 -1.529942 -0.687151 -0.230675 11 1 0 -2.037859 -1.220292 0.550808 12 1 0 -1.424137 -1.221598 -1.152405 13 1 0 0.354148 -2.477958 0.381481 14 1 0 0.358483 2.478030 0.381166 15 1 0 0.122948 -1.042144 1.452271 16 1 0 0.124925 1.043026 1.451966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463985 3.6235178 2.3547622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5569357590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603208085 A.U. after 15 cycles Convg = 0.4371D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066416 0.000039559 -0.000033441 2 6 -0.000048781 0.000022376 0.000013154 3 6 -0.000104522 -0.000065066 0.000012650 4 6 0.000072892 -0.000030513 -0.000054532 5 1 -0.000044653 -0.000007526 0.000029329 6 1 0.000010537 -0.000011209 -0.000007506 7 6 -0.000038161 -0.000081425 0.000045772 8 1 0.000004419 0.000024608 -0.000062580 9 1 0.000044027 0.000129530 0.000084319 10 6 0.000058224 -0.000123293 0.000029405 11 1 0.000007845 0.000002879 -0.000017437 12 1 -0.000040648 0.000041120 -0.000051634 13 1 0.000017498 0.000020825 0.000061015 14 1 -0.000026061 -0.000015625 -0.000003959 15 1 -0.000012054 0.000089954 -0.000027706 16 1 0.000033021 -0.000036194 -0.000016850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129530 RMS 0.000050284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120240 RMS 0.000026229 Search for a saddle point. Step number 33 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 17 18 21 22 23 24 27 28 29 30 31 32 33 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07433 0.00210 0.00745 0.01026 0.01208 Eigenvalues --- 0.01293 0.01400 0.01705 0.01791 0.02117 Eigenvalues --- 0.02239 0.02403 0.02595 0.03013 0.04034 Eigenvalues --- 0.04616 0.05059 0.05369 0.05879 0.06538 Eigenvalues --- 0.07173 0.07625 0.08649 0.09333 0.11116 Eigenvalues --- 0.12044 0.15125 0.18252 0.23500 0.25724 Eigenvalues --- 0.25994 0.29508 0.30121 0.30200 0.30557 Eigenvalues --- 0.30964 0.32521 0.38339 0.40762 0.40944 Eigenvalues --- 0.42528 0.46003 Eigenvectors required to have negative eigenvalues: R9 R4 R2 R16 R1 1 -0.45699 -0.42692 -0.19629 0.19375 0.19276 R10 A18 A10 R5 R8 1 -0.18528 0.17201 0.16791 -0.16789 0.16646 RFO step: Lambda0=2.103152189D-08 Lambda=-1.08442938D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065675 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 -0.00005 0.00000 0.00014 0.00014 2.58913 R2 2.63534 -0.00005 0.00000 -0.00058 -0.00058 2.63476 R3 2.03037 0.00003 0.00000 0.00019 0.00019 2.03055 R4 4.17652 0.00000 0.00000 0.00017 0.00017 4.17669 R5 4.69682 -0.00004 0.00000 -0.00155 -0.00155 4.69526 R6 2.03007 0.00001 0.00000 0.00006 0.00006 2.03013 R7 2.02349 0.00000 0.00000 0.00019 0.00019 2.02369 R8 2.58910 -0.00005 0.00000 -0.00003 -0.00003 2.58907 R9 4.17430 0.00002 0.00000 -0.00045 -0.00045 4.17385 R10 4.69534 0.00002 0.00000 -0.00149 -0.00149 4.69384 R11 2.03008 0.00001 0.00000 0.00004 0.00004 2.03012 R12 2.02353 -0.00001 0.00000 0.00036 0.00036 2.02389 R13 2.03046 -0.00001 0.00000 -0.00004 -0.00004 2.03042 R14 2.02914 -0.00001 0.00000 -0.00012 -0.00012 2.02902 R15 2.02388 -0.00012 0.00000 -0.00082 -0.00082 2.02306 R16 2.60009 -0.00004 0.00000 -0.00007 -0.00007 2.60003 R17 4.50887 0.00000 0.00000 0.00081 0.00081 4.50968 R18 2.02909 0.00000 0.00000 0.00003 0.00003 2.02912 R19 2.02334 0.00006 0.00000 0.00029 0.00029 2.02363 R20 4.50785 0.00000 0.00000 -0.00109 -0.00109 4.50675 R21 5.52995 0.00002 0.00000 0.00312 0.00312 5.53308 A1 2.11976 0.00001 0.00000 0.00043 0.00043 2.12019 A2 2.07545 0.00003 0.00000 0.00011 0.00011 2.07557 A3 2.06455 -0.00003 0.00000 -0.00026 -0.00026 2.06429 A4 1.77330 -0.00002 0.00000 -0.00067 -0.00067 1.77263 A5 1.62314 -0.00002 0.00000 -0.00087 -0.00087 1.62227 A6 2.09416 -0.00001 0.00000 -0.00080 -0.00080 2.09336 A7 2.10829 0.00002 0.00000 0.00147 0.00147 2.10976 A8 1.80498 0.00001 0.00000 -0.00015 -0.00015 1.80483 A9 1.52708 0.00003 0.00000 -0.00032 -0.00032 1.52676 A10 1.93312 -0.00002 0.00000 0.00020 0.00020 1.93332 A11 2.00114 0.00000 0.00000 -0.00035 -0.00035 2.00079 A12 1.77354 -0.00004 0.00000 0.00002 0.00002 1.77356 A13 1.62244 -0.00002 0.00000 0.00000 0.00000 1.62244 A14 2.09374 0.00002 0.00000 0.00011 0.00011 2.09385 A15 2.10820 0.00006 0.00000 0.00061 0.00061 2.10881 A16 1.80427 0.00004 0.00000 0.00071 0.00071 1.80497 A17 1.52693 0.00002 0.00000 0.00060 0.00060 1.52754 A18 1.93387 -0.00001 0.00000 -0.00029 -0.00029 1.93358 A19 2.00168 -0.00008 0.00000 -0.00086 -0.00086 2.00082 A20 2.11957 0.00004 0.00000 0.00023 0.00023 2.11980 A21 2.06453 -0.00003 0.00000 -0.00026 -0.00026 2.06427 A22 2.07565 -0.00001 0.00000 0.00000 0.00000 2.07565 A23 1.58771 0.00002 0.00000 0.00114 0.00114 1.58885 A24 1.90447 0.00001 0.00000 0.00047 0.00047 1.90493 A25 2.00996 0.00002 0.00000 0.00040 0.00040 2.01037 A26 2.09023 0.00000 0.00000 -0.00007 -0.00007 2.09016 A27 1.30735 0.00001 0.00000 0.00060 0.00061 1.30796 A28 2.09443 -0.00004 0.00000 -0.00068 -0.00068 2.09375 A29 2.05315 0.00001 0.00000 -0.00086 -0.00086 2.05229 A30 1.90491 0.00001 0.00000 -0.00019 -0.00019 1.90472 A31 1.58793 0.00002 0.00000 0.00076 0.00076 1.58869 A32 1.05227 0.00002 0.00000 0.00065 0.00065 1.05292 A33 2.09015 0.00000 0.00000 0.00004 0.00004 2.09020 A34 2.09377 0.00002 0.00000 0.00023 0.00023 2.09401 A35 1.71979 0.00004 0.00000 0.00006 0.00006 1.71986 A36 2.01025 -0.00002 0.00000 -0.00024 -0.00024 2.01001 A37 1.30819 -0.00001 0.00000 0.00042 0.00042 1.30861 A38 1.71386 0.00001 0.00000 0.00074 0.00074 1.71460 A39 2.05397 -0.00003 0.00000 -0.00056 -0.00056 2.05340 A40 2.39534 0.00001 0.00000 -0.00020 -0.00020 2.39513 A41 0.78197 0.00005 0.00000 0.00083 0.00083 0.78280 A42 1.42018 -0.00002 0.00000 -0.00101 -0.00101 1.41917 D1 -1.02650 0.00000 0.00000 -0.00012 -0.00012 -1.02663 D2 -1.44959 0.00003 0.00000 0.00002 0.00002 -1.44957 D3 -3.00009 0.00001 0.00000 0.00092 0.00092 -2.99917 D4 0.58175 0.00000 0.00000 0.00018 0.00018 0.58192 D5 1.88026 0.00000 0.00000 0.00127 0.00127 1.88153 D6 1.45718 0.00003 0.00000 0.00141 0.00141 1.45859 D7 -0.09332 0.00001 0.00000 0.00231 0.00231 -0.09101 D8 -2.79467 0.00000 0.00000 0.00157 0.00157 -2.79311 D9 0.00060 0.00000 0.00000 0.00072 0.00072 0.00132 D10 2.90875 0.00001 0.00000 0.00057 0.00057 2.90932 D11 -2.90758 -0.00001 0.00000 -0.00071 -0.00071 -2.90830 D12 0.00056 0.00000 0.00000 -0.00086 -0.00086 -0.00030 D13 3.01278 0.00000 0.00000 0.00023 0.00024 3.01301 D14 0.88184 -0.00001 0.00000 -0.00028 -0.00028 0.88156 D15 -1.08881 -0.00002 0.00000 -0.00101 -0.00101 -1.08982 D16 3.06344 -0.00003 0.00000 -0.00152 -0.00152 3.06191 D17 -1.32785 0.00002 0.00000 0.00056 0.00056 -1.32729 D18 0.53829 -0.00001 0.00000 0.00043 0.00042 0.53872 D19 2.23197 0.00001 0.00000 -0.00001 -0.00001 2.23196 D20 1.02651 0.00000 0.00000 -0.00034 -0.00034 1.02616 D21 -1.88019 -0.00001 0.00000 -0.00016 -0.00016 -1.88035 D22 1.44926 0.00001 0.00000 -0.00010 -0.00010 1.44916 D23 -1.45744 0.00001 0.00000 0.00008 0.00008 -1.45736 D24 2.99917 0.00003 0.00000 0.00060 0.00060 2.99977 D25 0.09247 0.00002 0.00000 0.00079 0.00079 0.09326 D26 -0.58246 0.00001 0.00000 0.00003 0.00003 -0.58243 D27 2.79402 0.00000 0.00000 0.00022 0.00022 2.79424 D28 -0.88370 0.00003 0.00000 0.00026 0.00026 -0.88344 D29 -3.01475 0.00002 0.00000 -0.00006 -0.00006 -3.01481 D30 -1.28893 0.00003 0.00000 0.00031 0.00031 -1.28862 D31 -3.06463 0.00001 0.00000 -0.00017 -0.00017 -3.06480 D32 1.08751 0.00001 0.00000 -0.00049 -0.00049 1.08701 D33 2.81333 0.00001 0.00000 -0.00012 -0.00012 2.81320 D34 0.00104 0.00000 0.00000 -0.00002 -0.00002 0.00102 D35 1.79298 0.00002 0.00000 0.00082 0.00082 1.79381 D36 -1.81035 0.00000 0.00000 0.00084 0.00084 -1.80951 D37 0.44047 0.00001 0.00000 0.00030 0.00030 0.44078 D38 -1.79038 -0.00003 0.00000 -0.00172 -0.00172 -1.79210 D39 0.00157 -0.00001 0.00000 -0.00088 -0.00088 0.00069 D40 2.68142 -0.00003 0.00000 -0.00086 -0.00086 2.68056 D41 -1.35094 -0.00002 0.00000 -0.00140 -0.00140 -1.35234 D42 1.81192 0.00000 0.00000 -0.00098 -0.00098 1.81094 D43 -2.67932 0.00002 0.00000 -0.00013 -0.00013 -2.67945 D44 0.00053 0.00000 0.00000 -0.00011 -0.00011 0.00042 D45 2.25136 0.00001 0.00000 -0.00065 -0.00065 2.25071 D46 1.66500 -0.00002 0.00000 -0.00136 -0.00136 1.66363 D47 -3.10970 -0.00001 0.00000 -0.00079 -0.00079 -3.11049 D48 0.69362 0.00000 0.00000 -0.00136 -0.00136 0.69225 D49 2.14631 -0.00001 0.00000 -0.00118 -0.00118 2.14513 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003090 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-5.317378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074360 0.293398 0.386087 2 6 0 1.401919 -0.041452 0.334574 3 6 0 0.557221 2.653222 0.273001 4 6 0 -0.342670 1.623494 0.356460 5 1 0 -0.661548 -0.474323 0.232330 6 1 0 -1.382965 1.826919 0.180801 7 6 0 2.013933 0.867321 -1.584955 8 1 0 3.043960 0.636897 -1.387960 9 1 0 1.479979 0.126112 -2.143166 10 6 0 1.601342 2.179537 -1.614809 11 1 0 2.311887 2.965719 -1.441569 12 1 0 0.746273 2.458488 -2.196002 13 1 0 0.209975 3.658327 0.120402 14 1 0 1.691590 -1.070318 0.226692 15 1 0 1.520593 2.578967 0.734987 16 1 0 2.145027 0.587046 0.781319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370106 0.000000 3 C 2.411372 2.824637 0.000000 4 C 1.394256 2.411662 1.370076 0.000000 5 H 1.074522 2.110860 3.356872 2.125542 0.000000 6 H 2.125470 3.357087 2.110829 1.074454 2.412221 7 C 2.824241 2.210209 2.960312 3.145547 3.501533 8 H 3.476170 2.474587 3.606692 3.935179 4.194156 9 H 2.898425 2.484626 3.616024 3.436907 3.254173 10 C 3.145279 2.961867 2.208709 2.823875 3.946589 11 H 3.935499 3.609128 2.473106 3.475794 4.845322 12 H 3.436025 3.617097 2.483875 2.897943 4.059574 13 H 3.378125 3.892938 1.074292 2.121717 4.225030 14 H 2.121453 1.074297 3.892774 3.378118 2.427448 15 H 2.727114 2.653490 1.070996 2.127901 3.786422 16 H 2.128404 1.070888 2.654919 2.728254 3.050371 6 7 8 9 10 6 H 0.000000 7 C 3.946851 0.000000 8 H 4.845082 1.073712 0.000000 9 H 4.060789 1.070559 1.810324 0.000000 10 C 3.500663 1.375875 2.124228 2.123780 0.000000 11 H 4.192956 2.124290 2.441765 3.040999 1.073764 12 H 3.252956 2.124183 3.041462 2.445628 1.070860 13 H 2.427995 3.735267 4.408590 4.383286 2.670896 14 H 4.224805 2.672156 2.711197 2.663166 3.736419 15 H 3.050139 2.924935 3.255639 3.781787 2.384871 16 H 3.787431 2.386418 2.348689 3.034364 2.927978 11 12 13 14 15 11 H 0.000000 12 H 1.810414 0.000000 13 H 2.708781 2.663261 0.000000 14 H 4.411061 4.383554 4.956467 0.000000 15 H 2.348003 3.033939 1.805673 3.688480 0.000000 16 H 3.259932 3.784607 3.689716 1.805567 2.088016 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 -1.294879 -0.694795 -0.290996 2 6 0 -0.430792 -1.412029 0.493937 3 6 0 -0.424951 1.412601 0.494381 4 6 0 -1.292600 0.699458 -0.290298 5 1 0 -1.831467 -1.202539 -1.071296 6 1 0 -1.827263 1.209678 -1.070209 7 6 0 1.528703 -0.690183 -0.230176 8 1 0 2.035929 -1.223498 0.551588 9 1 0 1.421644 -1.225078 -1.151328 10 6 0 1.530613 0.685691 -0.230714 11 1 0 2.039873 1.218263 0.550303 12 1 0 1.424638 1.220548 -1.152365 13 1 0 -0.351979 2.478499 0.381958 14 1 0 -0.361424 -2.477958 0.379492 15 1 0 -0.120813 1.042819 1.452396 16 1 0 -0.125695 -1.045192 1.452658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458853 3.6241774 2.3548334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5596955800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603208095 A.U. after 15 cycles Convg = 0.4349D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114783 -0.000110095 0.000161825 2 6 -0.000006344 -0.000051839 -0.000147539 3 6 0.000151033 0.000054764 0.000086619 4 6 0.000012259 0.000099469 -0.000062387 5 1 0.000052217 0.000014933 -0.000027731 6 1 -0.000005229 0.000026486 0.000005009 7 6 0.000007674 0.000078693 0.000107609 8 1 0.000031683 -0.000014898 -0.000007057 9 1 -0.000051093 -0.000140263 -0.000096685 10 6 -0.000079168 0.000055511 0.000034403 11 1 0.000004886 -0.000003258 -0.000002249 12 1 0.000067805 -0.000021727 -0.000019023 13 1 -0.000020460 -0.000002221 0.000003160 14 1 0.000007161 -0.000008670 0.000029238 15 1 -0.000163361 0.000002311 -0.000035524 16 1 -0.000123846 0.000020802 -0.000029670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163361 RMS 0.000070779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151528 RMS 0.000033839 Search for a saddle point. Step number 34 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 17 18 21 22 23 24 27 28 29 30 31 32 33 34 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07389 0.00154 0.00504 0.01000 0.01118 Eigenvalues --- 0.01296 0.01397 0.01679 0.01885 0.02140 Eigenvalues --- 0.02286 0.02391 0.02583 0.03277 0.04074 Eigenvalues --- 0.04614 0.05134 0.05412 0.05881 0.06525 Eigenvalues --- 0.07176 0.07704 0.08733 0.09381 0.11202 Eigenvalues --- 0.12086 0.14851 0.18214 0.23784 0.25825 Eigenvalues --- 0.26378 0.29515 0.30116 0.30204 0.30579 Eigenvalues --- 0.30981 0.32452 0.38405 0.40765 0.40945 Eigenvalues --- 0.42653 0.46139 Eigenvectors required to have negative eigenvalues: R9 R4 R2 R1 R16 1 -0.45116 -0.43191 -0.19748 0.19351 0.19241 R10 A18 A10 R8 A39 1 -0.17177 0.16893 0.16749 0.16530 0.16178 RFO step: Lambda0=5.957180665D-09 Lambda=-7.14626439D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034514 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58913 -0.00010 0.00000 -0.00019 -0.00019 2.58893 R2 2.63476 0.00014 0.00000 0.00030 0.00030 2.63506 R3 2.03055 -0.00004 0.00000 -0.00010 -0.00010 2.03045 R4 4.17669 -0.00002 0.00000 -0.00024 -0.00024 4.17645 R5 4.69526 0.00003 0.00000 0.00012 0.00012 4.69538 R6 2.03013 0.00001 0.00000 -0.00001 -0.00001 2.03012 R7 2.02369 -0.00004 0.00000 -0.00019 -0.00019 2.02349 R8 2.58907 -0.00003 0.00000 -0.00005 -0.00005 2.58902 R9 4.17385 0.00000 0.00000 0.00015 0.00015 4.17401 R10 4.69384 0.00002 0.00000 0.00047 0.00047 4.69432 R11 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R12 2.02389 -0.00015 0.00000 -0.00042 -0.00042 2.02347 R13 2.03042 0.00001 0.00000 0.00003 0.00003 2.03045 R14 2.02902 0.00003 0.00000 0.00010 0.00010 2.02913 R15 2.02306 0.00015 0.00000 0.00053 0.00053 2.02359 R16 2.60003 0.00006 0.00000 0.00004 0.00004 2.60006 R17 4.50968 -0.00004 0.00000 0.00016 0.00016 4.50983 R18 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R19 2.02363 -0.00006 0.00000 -0.00018 -0.00018 2.02346 R20 4.50675 0.00000 0.00000 0.00066 0.00066 4.50741 R21 5.53308 -0.00001 0.00000 -0.00102 -0.00102 5.53206 A1 2.12019 0.00002 0.00000 -0.00011 -0.00011 2.12008 A2 2.07557 -0.00004 0.00000 -0.00012 -0.00012 2.07545 A3 2.06429 0.00002 0.00000 0.00005 0.00005 2.06434 A4 1.77263 0.00001 0.00000 0.00024 0.00024 1.77287 A5 1.62227 0.00002 0.00000 0.00019 0.00020 1.62247 A6 2.09336 0.00002 0.00000 0.00031 0.00031 2.09367 A7 2.10976 -0.00006 0.00000 -0.00093 -0.00093 2.10883 A8 1.80483 0.00002 0.00000 0.00018 0.00018 1.80501 A9 1.52676 -0.00001 0.00000 0.00026 0.00026 1.52702 A10 1.93332 0.00003 0.00000 0.00043 0.00043 1.93375 A11 2.00079 0.00003 0.00000 0.00030 0.00030 2.00109 A12 1.77356 -0.00002 0.00000 0.00003 0.00003 1.77359 A13 1.62244 -0.00001 0.00000 0.00026 0.00026 1.62270 A14 2.09385 0.00001 0.00000 -0.00010 -0.00010 2.09375 A15 2.10881 -0.00003 0.00000 -0.00044 -0.00044 2.10837 A16 1.80497 0.00001 0.00000 0.00002 0.00002 1.80500 A17 1.52754 0.00002 0.00000 -0.00011 -0.00011 1.52743 A18 1.93358 0.00002 0.00000 0.00026 0.00026 1.93384 A19 2.00082 0.00001 0.00000 0.00036 0.00036 2.00118 A20 2.11980 0.00001 0.00000 0.00007 0.00007 2.11986 A21 2.06427 0.00002 0.00000 0.00001 0.00001 2.06428 A22 2.07565 -0.00002 0.00000 -0.00006 -0.00006 2.07560 A23 1.58885 -0.00001 0.00000 -0.00029 -0.00029 1.58856 A24 1.90493 0.00001 0.00000 -0.00006 -0.00006 1.90487 A25 2.01037 -0.00003 0.00000 -0.00033 -0.00033 2.01003 A26 2.09016 0.00000 0.00000 0.00002 0.00002 2.09018 A27 1.30796 0.00001 0.00000 0.00020 0.00020 1.30816 A28 2.09375 0.00004 0.00000 0.00042 0.00042 2.09417 A29 2.05229 -0.00001 0.00000 0.00009 0.00009 2.05238 A30 1.90472 0.00001 0.00000 0.00008 0.00008 1.90480 A31 1.58869 -0.00002 0.00000 0.00002 0.00002 1.58871 A32 1.05292 0.00001 0.00000 -0.00021 -0.00021 1.05271 A33 2.09020 0.00001 0.00000 -0.00010 -0.00010 2.09009 A34 2.09401 -0.00001 0.00000 -0.00016 -0.00016 2.09384 A35 1.71986 0.00002 0.00000 0.00022 0.00022 1.72007 A36 2.01001 0.00000 0.00000 0.00013 0.00013 2.01014 A37 1.30861 0.00001 0.00000 0.00002 0.00002 1.30863 A38 1.71460 0.00001 0.00000 -0.00040 -0.00040 1.71420 A39 2.05340 0.00000 0.00000 0.00006 0.00006 2.05346 A40 2.39513 0.00001 0.00000 0.00027 0.00027 2.39540 A41 0.78280 0.00002 0.00000 -0.00020 -0.00020 0.78260 A42 1.41917 0.00003 0.00000 0.00035 0.00035 1.41952 D1 -1.02663 0.00003 0.00000 0.00028 0.00028 -1.02634 D2 -1.44957 -0.00001 0.00000 0.00017 0.00017 -1.44940 D3 -2.99917 0.00000 0.00000 -0.00026 -0.00026 -2.99942 D4 0.58192 0.00002 0.00000 0.00050 0.00050 0.58242 D5 1.88153 0.00001 0.00000 -0.00060 -0.00060 1.88093 D6 1.45859 -0.00003 0.00000 -0.00072 -0.00072 1.45787 D7 -0.09101 -0.00003 0.00000 -0.00114 -0.00114 -0.09215 D8 -2.79311 -0.00001 0.00000 -0.00038 -0.00038 -2.79349 D9 0.00132 -0.00004 0.00000 -0.00054 -0.00054 0.00078 D10 2.90932 -0.00003 0.00000 -0.00045 -0.00045 2.90887 D11 -2.90830 0.00000 0.00000 0.00036 0.00036 -2.90794 D12 -0.00030 0.00000 0.00000 0.00045 0.00045 0.00015 D13 3.01301 -0.00002 0.00000 0.00030 0.00030 3.01332 D14 0.88156 -0.00002 0.00000 0.00042 0.00042 0.88198 D15 -1.08982 0.00001 0.00000 0.00083 0.00083 -1.08899 D16 3.06191 0.00002 0.00000 0.00095 0.00095 3.06286 D17 -1.32729 0.00000 0.00000 -0.00052 -0.00052 -1.32781 D18 0.53872 0.00001 0.00000 -0.00049 -0.00049 0.53823 D19 2.23196 0.00002 0.00000 0.00017 0.00017 2.23214 D20 1.02616 0.00001 0.00000 0.00006 0.00006 1.02622 D21 -1.88035 0.00000 0.00000 -0.00004 -0.00004 -1.88039 D22 1.44916 -0.00001 0.00000 0.00005 0.00005 1.44920 D23 -1.45736 -0.00002 0.00000 -0.00005 -0.00005 -1.45741 D24 2.99977 0.00001 0.00000 0.00006 0.00006 2.99983 D25 0.09326 0.00000 0.00000 -0.00004 -0.00004 0.09322 D26 -0.58243 -0.00001 0.00000 -0.00029 -0.00029 -0.58272 D27 2.79424 -0.00002 0.00000 -0.00039 -0.00039 2.79384 D28 -0.88344 0.00001 0.00000 0.00055 0.00055 -0.88289 D29 -3.01481 0.00001 0.00000 0.00063 0.00063 -3.01418 D30 -1.28862 0.00003 0.00000 0.00017 0.00017 -1.28845 D31 -3.06480 0.00000 0.00000 0.00063 0.00063 -3.06417 D32 1.08701 0.00000 0.00000 0.00072 0.00072 1.08773 D33 2.81320 0.00003 0.00000 0.00026 0.00026 2.81346 D34 0.00102 0.00001 0.00000 -0.00053 -0.00053 0.00049 D35 1.79381 -0.00001 0.00000 -0.00050 -0.00050 1.79331 D36 -1.80951 -0.00003 0.00000 -0.00079 -0.00079 -1.81030 D37 0.44078 -0.00003 0.00000 -0.00064 -0.00064 0.44014 D38 -1.79210 0.00002 0.00000 -0.00013 -0.00013 -1.79223 D39 0.00069 0.00000 0.00000 -0.00010 -0.00010 0.00059 D40 2.68056 -0.00002 0.00000 -0.00040 -0.00040 2.68016 D41 -1.35234 -0.00002 0.00000 -0.00024 -0.00024 -1.35258 D42 1.81094 0.00002 0.00000 -0.00029 -0.00029 1.81065 D43 -2.67945 0.00000 0.00000 -0.00027 -0.00027 -2.67972 D44 0.00042 -0.00001 0.00000 -0.00056 -0.00056 -0.00014 D45 2.25071 -0.00001 0.00000 -0.00040 -0.00040 2.25030 D46 1.66363 0.00006 0.00000 0.00075 0.00075 1.66438 D47 -3.11049 0.00003 0.00000 0.00097 0.00097 -3.10952 D48 0.69225 0.00000 0.00000 0.00102 0.00102 0.69328 D49 2.14513 0.00001 0.00000 0.00059 0.00059 2.14571 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-3.543347D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3943 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2102 -DE/DX = 0.0 ! ! R5 R(2,9) 2.4846 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0709 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3701 -DE/DX = 0.0 ! ! R9 R(3,10) 2.2087 -DE/DX = 0.0 ! ! R10 R(3,12) 2.4839 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0743 -DE/DX = 0.0 ! ! R12 R(3,15) 1.071 -DE/DX = -0.0002 ! ! R13 R(4,6) 1.0745 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0737 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0706 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.3759 -DE/DX = 0.0001 ! ! R17 R(7,16) 2.3864 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0738 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0709 -DE/DX = -0.0001 ! ! R20 R(10,15) 2.3849 -DE/DX = 0.0 ! ! R21 R(10,16) 2.928 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4778 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9212 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.2754 -DE/DX = 0.0 ! ! A4 A(1,2,7) 101.5643 -DE/DX = 0.0 ! ! A5 A(1,2,9) 92.9493 -DE/DX = 0.0 ! ! A6 A(1,2,14) 119.9406 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.8805 -DE/DX = -0.0001 ! ! A8 A(7,2,14) 103.4093 -DE/DX = 0.0 ! ! A9 A(9,2,14) 87.4767 -DE/DX = 0.0 ! ! A10 A(9,2,16) 110.7711 -DE/DX = 0.0 ! ! A11 A(14,2,16) 114.6366 -DE/DX = 0.0 ! ! A12 A(4,3,10) 101.6174 -DE/DX = 0.0 ! ! A13 A(4,3,12) 92.9589 -DE/DX = 0.0 ! ! A14 A(4,3,13) 119.9688 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.8258 -DE/DX = 0.0 ! ! A16 A(10,3,13) 103.4174 -DE/DX = 0.0 ! ! A17 A(12,3,13) 87.5216 -DE/DX = 0.0 ! ! A18 A(12,3,15) 110.7861 -DE/DX = 0.0 ! ! A19 A(13,3,15) 114.6385 -DE/DX = 0.0 ! ! A20 A(1,4,3) 121.4554 -DE/DX = 0.0 ! ! A21 A(1,4,6) 118.2739 -DE/DX = 0.0 ! ! A22 A(3,4,6) 118.9261 -DE/DX = 0.0 ! ! A23 A(2,7,8) 91.0346 -DE/DX = 0.0 ! ! A24 A(2,7,10) 109.1447 -DE/DX = 0.0 ! ! A25 A(8,7,9) 115.1855 -DE/DX = 0.0 ! ! A26 A(8,7,10) 119.7576 -DE/DX = 0.0 ! ! A27 A(8,7,16) 74.9403 -DE/DX = 0.0 ! ! A28 A(9,7,10) 119.9631 -DE/DX = 0.0 ! ! A29 A(9,7,16) 117.5875 -DE/DX = 0.0 ! ! A30 A(3,10,7) 109.1325 -DE/DX = 0.0 ! ! A31 A(3,10,11) 91.0255 -DE/DX = 0.0 ! ! A32 A(3,10,16) 60.3279 -DE/DX = 0.0 ! ! A33 A(7,10,11) 119.7594 -DE/DX = 0.0 ! ! A34 A(7,10,12) 119.9778 -DE/DX = 0.0 ! ! A35 A(7,10,15) 98.5406 -DE/DX = 0.0 ! ! A36 A(11,10,12) 115.1648 -DE/DX = 0.0 ! ! A37 A(11,10,15) 74.978 -DE/DX = 0.0 ! ! A38 A(11,10,16) 98.2396 -DE/DX = 0.0 ! ! A39 A(12,10,15) 117.6512 -DE/DX = 0.0 ! ! A40 A(12,10,16) 137.231 -DE/DX = 0.0 ! ! A41 A(15,10,16) 44.8512 -DE/DX = 0.0 ! ! A42 A(2,16,10) 81.3127 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.8214 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -83.0542 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -171.8395 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 33.3417 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 107.8037 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 83.5709 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -5.2144 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -160.0332 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0755 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 166.6915 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -166.6331 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0171 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 172.633 -DE/DX = 0.0 ! ! D14 D(1,2,7,10) 50.5096 -DE/DX = 0.0 ! ! D15 D(14,2,7,8) -62.442 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.4346 -DE/DX = 0.0 ! ! D17 D(1,2,16,10) -76.0481 -DE/DX = 0.0 ! ! D18 D(9,2,16,10) 30.8663 -DE/DX = 0.0 ! ! D19 D(14,2,16,10) 127.8821 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 58.7949 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -107.7362 -DE/DX = 0.0 ! ! D22 D(12,3,4,1) 83.0305 -DE/DX = 0.0 ! ! D23 D(12,3,4,6) -83.5006 -DE/DX = 0.0 ! ! D24 D(13,3,4,1) 171.8742 -DE/DX = 0.0 ! ! D25 D(13,3,4,6) 5.3431 -DE/DX = 0.0 ! ! D26 D(15,3,4,1) -33.3709 -DE/DX = 0.0 ! ! D27 D(15,3,4,6) 160.098 -DE/DX = 0.0 ! ! D28 D(4,3,10,7) -50.6173 -DE/DX = 0.0 ! ! D29 D(4,3,10,11) -172.7359 -DE/DX = 0.0 ! ! D30 D(4,3,10,16) -73.8325 -DE/DX = 0.0 ! ! D31 D(13,3,10,7) -175.6 -DE/DX = 0.0 ! ! D32 D(13,3,10,11) 62.2813 -DE/DX = 0.0 ! ! D33 D(13,3,10,16) 161.1847 -DE/DX = 0.0 ! ! D34 D(2,7,10,3) 0.0582 -DE/DX = 0.0 ! ! D35 D(2,7,10,11) 102.7776 -DE/DX = 0.0 ! ! D36 D(2,7,10,12) -103.6772 -DE/DX = 0.0 ! ! D37 D(2,7,10,15) 25.2546 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.6798 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0396 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 153.5847 -DE/DX = 0.0 ! ! D41 D(8,7,10,15) -77.4834 -DE/DX = 0.0 ! ! D42 D(9,7,10,3) 103.7595 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -153.5211 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 0.024 -DE/DX = 0.0 ! ! D45 D(9,7,10,15) 128.9559 -DE/DX = 0.0 ! ! D46 D(3,10,16,2) 95.3191 -DE/DX = 0.0001 ! ! D47 D(11,10,16,2) -178.2177 -DE/DX = 0.0 ! ! D48 D(12,10,16,2) 39.6633 -DE/DX = 0.0 ! ! D49 D(15,10,16,2) 122.9068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074360 0.293398 0.386087 2 6 0 1.401919 -0.041452 0.334574 3 6 0 0.557221 2.653222 0.273001 4 6 0 -0.342670 1.623494 0.356460 5 1 0 -0.661548 -0.474323 0.232330 6 1 0 -1.382965 1.826919 0.180801 7 6 0 2.013933 0.867321 -1.584955 8 1 0 3.043960 0.636897 -1.387960 9 1 0 1.479979 0.126112 -2.143166 10 6 0 1.601342 2.179537 -1.614809 11 1 0 2.311887 2.965719 -1.441569 12 1 0 0.746273 2.458488 -2.196002 13 1 0 0.209975 3.658327 0.120402 14 1 0 1.691590 -1.070318 0.226692 15 1 0 1.520593 2.578967 0.734987 16 1 0 2.145027 0.587046 0.781319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370106 0.000000 3 C 2.411372 2.824637 0.000000 4 C 1.394256 2.411662 1.370076 0.000000 5 H 1.074522 2.110860 3.356872 2.125542 0.000000 6 H 2.125470 3.357087 2.110829 1.074454 2.412221 7 C 2.824241 2.210209 2.960312 3.145547 3.501533 8 H 3.476170 2.474587 3.606692 3.935179 4.194156 9 H 2.898425 2.484626 3.616024 3.436907 3.254173 10 C 3.145279 2.961867 2.208709 2.823875 3.946589 11 H 3.935499 3.609128 2.473106 3.475794 4.845322 12 H 3.436025 3.617097 2.483875 2.897943 4.059574 13 H 3.378125 3.892938 1.074292 2.121717 4.225030 14 H 2.121453 1.074297 3.892774 3.378118 2.427448 15 H 2.727114 2.653490 1.070996 2.127901 3.786422 16 H 2.128404 1.070888 2.654919 2.728254 3.050371 6 7 8 9 10 6 H 0.000000 7 C 3.946851 0.000000 8 H 4.845082 1.073712 0.000000 9 H 4.060789 1.070559 1.810324 0.000000 10 C 3.500663 1.375875 2.124228 2.123780 0.000000 11 H 4.192956 2.124290 2.441765 3.040999 1.073764 12 H 3.252956 2.124183 3.041462 2.445628 1.070860 13 H 2.427995 3.735267 4.408590 4.383286 2.670896 14 H 4.224805 2.672156 2.711197 2.663166 3.736419 15 H 3.050139 2.924935 3.255639 3.781787 2.384871 16 H 3.787431 2.386418 2.348689 3.034364 2.927978 11 12 13 14 15 11 H 0.000000 12 H 1.810414 0.000000 13 H 2.708781 2.663261 0.000000 14 H 4.411061 4.383554 4.956467 0.000000 15 H 2.348003 3.033939 1.805673 3.688480 0.000000 16 H 3.259932 3.784607 3.689716 1.805567 2.088016 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 -1.294879 -0.694795 -0.290996 2 6 0 -0.430792 -1.412029 0.493937 3 6 0 -0.424951 1.412601 0.494381 4 6 0 -1.292600 0.699458 -0.290298 5 1 0 -1.831467 -1.202539 -1.071296 6 1 0 -1.827263 1.209678 -1.070209 7 6 0 1.528703 -0.690183 -0.230176 8 1 0 2.035929 -1.223498 0.551588 9 1 0 1.421644 -1.225078 -1.151328 10 6 0 1.530613 0.685691 -0.230714 11 1 0 2.039873 1.218263 0.550303 12 1 0 1.424638 1.220548 -1.152365 13 1 0 -0.351979 2.478499 0.381958 14 1 0 -0.361424 -2.477958 0.379492 15 1 0 -0.120813 1.042819 1.452396 16 1 0 -0.125695 -1.045192 1.452658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458853 3.6241774 2.3548334 ********************************************************************** 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 -- -11.17190 -11.17142 -11.16235 -11.16211 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09753 -1.01491 -0.97887 -0.84878 Alpha occ. eigenvalues -- -0.79318 -0.71236 -0.67577 -0.63972 -0.59521 Alpha occ. eigenvalues -- -0.56719 -0.56489 -0.51454 -0.50040 -0.48112 Alpha occ. eigenvalues -- -0.47757 -0.30287 -0.30089 Alpha virt. eigenvalues -- 0.14239 0.17298 0.26625 0.28090 0.31647 Alpha virt. eigenvalues -- 0.32854 0.33399 0.33552 0.35653 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44665 0.49568 0.53395 Alpha virt. eigenvalues -- 0.60229 0.66369 0.83949 0.88190 0.92839 Alpha virt. eigenvalues -- 0.97463 1.00372 1.00714 1.02732 1.06610 Alpha virt. eigenvalues -- 1.08577 1.08636 1.10670 1.12705 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30184 1.31998 1.32446 1.33320 Alpha virt. eigenvalues -- 1.37300 1.38080 1.39954 1.42617 1.44078 Alpha virt. eigenvalues -- 1.47233 1.52610 1.57267 1.63128 1.67550 Alpha virt. eigenvalues -- 1.78632 1.88036 1.92908 2.21308 2.29921 Alpha virt. eigenvalues -- 2.77284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237778 0.464898 -0.102022 0.426678 0.406092 -0.038930 2 C 0.464898 5.307760 -0.029717 -0.101956 -0.038955 0.002421 3 C -0.102022 -0.029717 5.308203 0.464816 0.002420 -0.038966 4 C 0.426678 -0.101956 0.464816 5.237898 -0.038925 0.406095 5 H 0.406092 -0.038955 0.002420 -0.038925 0.451094 -0.001634 6 H -0.038930 0.002421 -0.038966 0.406095 -0.001634 0.451159 7 C -0.028662 0.057288 -0.016212 -0.023500 0.000681 -0.000030 8 H 0.000490 -0.010735 0.001090 0.000116 -0.000006 0.000001 9 H -0.003437 -0.010059 0.000844 0.000718 0.000067 0.000006 10 C -0.023488 -0.016108 0.057183 -0.028753 -0.000029 0.000677 11 H 0.000116 0.001088 -0.010797 0.000492 0.000001 -0.000007 12 H 0.000721 0.000841 -0.010102 -0.003445 0.000006 0.000068 13 H 0.003352 0.000195 0.391007 -0.046093 -0.000044 -0.002545 14 H -0.046150 0.391019 0.000195 0.003349 -0.002546 -0.000044 15 H 0.000357 -0.000043 0.400317 -0.053619 0.000042 0.001902 16 H -0.053535 0.400281 -0.000055 0.000367 0.001897 0.000042 7 8 9 10 11 12 1 C -0.028662 0.000490 -0.003437 -0.023488 0.000116 0.000721 2 C 0.057288 -0.010735 -0.010059 -0.016108 0.001088 0.000841 3 C -0.016212 0.001090 0.000844 0.057183 -0.010797 -0.010102 4 C -0.023500 0.000116 0.000718 -0.028753 0.000492 -0.003445 5 H 0.000681 -0.000006 0.000067 -0.000029 0.000001 0.000006 6 H -0.000030 0.000001 0.000006 0.000677 -0.000007 0.000068 7 C 5.343351 0.392409 0.396660 0.439388 -0.049482 -0.046138 8 H 0.392409 0.478553 -0.024557 -0.049500 -0.002412 0.002163 9 H 0.396660 -0.024557 0.461650 -0.046188 0.002164 -0.002517 10 C 0.439388 -0.049500 -0.046188 5.343852 0.392396 0.396623 11 H -0.049482 -0.002412 0.002164 0.392396 0.478566 -0.024571 12 H -0.046138 0.002163 -0.002517 0.396623 -0.024571 0.461727 13 H 0.000410 -0.000009 -0.000011 -0.005154 -0.000034 -0.000224 14 H -0.005123 -0.000034 -0.000222 0.000407 -0.000009 -0.000011 15 H -0.004701 0.000161 0.000012 -0.018220 -0.001616 0.000594 16 H -0.018093 -0.001602 0.000588 -0.004657 0.000159 0.000012 13 14 15 16 1 C 0.003352 -0.046150 0.000357 -0.053535 2 C 0.000195 0.391019 -0.000043 0.400281 3 C 0.391007 0.000195 0.400317 -0.000055 4 C -0.046093 0.003349 -0.053619 0.000367 5 H -0.000044 -0.002546 0.000042 0.001897 6 H -0.002545 -0.000044 0.001902 0.000042 7 C 0.000410 -0.005123 -0.004701 -0.018093 8 H -0.000009 -0.000034 0.000161 -0.001602 9 H -0.000011 -0.000222 0.000012 0.000588 10 C -0.005154 0.000407 -0.018220 -0.004657 11 H -0.000034 -0.000009 -0.001616 0.000159 12 H -0.000224 -0.000011 0.000594 0.000012 13 H 0.470361 -0.000001 -0.024182 -0.000035 14 H -0.000001 0.470418 -0.000035 -0.024191 15 H -0.024182 -0.000035 0.464943 0.004264 16 H -0.000035 -0.024191 0.004264 0.464755 Mulliken atomic charges: 1 1 C -0.244259 2 C -0.418218 3 C -0.418205 4 C -0.244237 5 H 0.219840 6 H 0.219786 7 C -0.438245 8 H 0.213872 9 H 0.224284 10 C -0.438429 11 H 0.213946 12 H 0.224253 13 H 0.213005 14 H 0.212978 15 H 0.229824 16 H 0.229804 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024418 2 C 0.024564 3 C 0.024624 4 C -0.024451 7 C -0.000089 10 C -0.000230 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.1986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= -0.0009 Z= 0.0643 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4367 YY= -35.8816 ZZ= -37.4487 XY= 0.0123 XZ= 3.1345 YZ= -0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8477 YY= 2.7074 ZZ= 1.1403 XY= 0.0123 XZ= 3.1345 YZ= -0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5906 YYY= -0.0040 ZZZ= 0.4247 XYY= 1.5854 XXY= 0.0050 XXZ= -2.4898 XZZ= 1.1411 YZZ= -0.0079 YYZ= -1.1567 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1076 YYYY= -301.8507 ZZZZ= -99.5625 XXXY= 0.0596 XXXZ= 20.6370 YYYX= 0.0496 YYYZ= -0.0094 ZZZX= 4.3728 ZZZY= -0.0214 XXYY= -119.1764 XXZZ= -80.2069 YYZZ= -69.6652 XXYZ= -0.0107 YYXZ= 5.5003 ZZXY= 0.0028 N-N= 2.275596955800D+02 E-N=-9.934197851620D+02 KE= 2.311840818822D+02 1|1|UNPC-CHWS-LAP49|FTS|RHF|3-21G|C6H10|LA409|10-Feb-2012|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||TS optimisation||0,1 |C,0.0743598699,0.2933975191,0.386086956|C,1.4019190262,-0.0414520555, 0.3345743314|C,0.5572211345,2.6532216632,0.2730007957|C,-0.3426698145, 1.6234941189,0.356459735|H,-0.661548135,-0.4743234572,0.232329538|H,-1 .382964522,1.8269185316,0.1808008199|C,2.0139328333,0.8673213994,-1.58 49547386|H,3.0439601,0.6368970933,-1.3879600467|H,1.479979274,0.126111 8464,-2.1431657015|C,1.6013421274,2.1795367087,-1.614809476|H,2.311886 8999,2.9657188746,-1.4415688556|H,0.7462732051,2.4584882796,-2.1960020 398|H,0.2099746133,3.6583266477,0.1204022193|H,1.6915903708,-1.0703181 105,0.2266922916|H,1.5205934023,2.5789668749,0.7349872863|H,2.14502737 51,0.5870462358,0.7813193651||Version=IA32W-G09RevB.01|State=1-A|HF=-2 31.6032081|RMSD=4.349e-009|RMSF=7.078e-005|Dipole=0.1686395,0.0497251, -0.1427804|Quadrupole=1.3919469,1.974394,-3.3663409,-0.1543307,1.76469 32,0.4310962|PG=C01 [X(C6H10)]||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 15:48:47 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; --------------- TS optimisation --------------- Redundant internal coordinates taken from checkpoint file: D:\Module 3\Diels Alder\TS berny.chk Charge = 0 Multiplicity = 1 C,0,0.0743598699,0.2933975191,0.386086956 C,0,1.4019190262,-0.0414520555,0.3345743314 C,0,0.5572211345,2.6532216632,0.2730007957 C,0,-0.3426698145,1.6234941189,0.356459735 H,0,-0.661548135,-0.4743234572,0.232329538 H,0,-1.382964522,1.8269185316,0.1808008199 C,0,2.0139328333,0.8673213994,-1.5849547386 H,0,3.0439601,0.6368970933,-1.3879600467 H,0,1.479979274,0.1261118464,-2.1431657015 C,0,1.6013421274,2.1795367087,-1.614809476 H,0,2.3118868999,2.9657188746,-1.4415688556 H,0,0.7462732051,2.4584882796,-2.1960020398 H,0,0.2099746133,3.6583266477,0.1204022193 H,0,1.6915903708,-1.0703181105,0.2266922916 H,0,1.5205934023,2.5789668749,0.7349872863 H,0,2.1450273751,0.5870462358,0.7813193651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3943 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2102 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.4846 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0709 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.2087 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.4839 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(3,15) 1.071 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0745 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0737 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0706 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.3759 calculate D2E/DX2 analytically ! ! R17 R(7,16) 2.3864 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0709 calculate D2E/DX2 analytically ! ! R20 R(10,15) 2.3849 calculate D2E/DX2 analytically ! ! R21 R(10,16) 2.928 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9212 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.2754 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 101.5643 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 92.9493 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 119.9406 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.8805 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 103.4093 calculate D2E/DX2 analytically ! ! A9 A(9,2,14) 87.4767 calculate D2E/DX2 analytically ! ! A10 A(9,2,16) 110.7711 calculate D2E/DX2 analytically ! ! A11 A(14,2,16) 114.6366 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 101.6174 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 92.9589 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 119.9688 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.8258 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 103.4174 calculate D2E/DX2 analytically ! ! A17 A(12,3,13) 87.5216 calculate D2E/DX2 analytically ! ! A18 A(12,3,15) 110.7861 calculate D2E/DX2 analytically ! ! A19 A(13,3,15) 114.6385 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 121.4554 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 118.2739 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 118.9261 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 91.0346 calculate D2E/DX2 analytically ! ! A24 A(2,7,10) 109.1447 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 115.1855 calculate D2E/DX2 analytically ! ! A26 A(8,7,10) 119.7576 calculate D2E/DX2 analytically ! ! A27 A(8,7,16) 74.9403 calculate D2E/DX2 analytically ! ! A28 A(9,7,10) 119.9631 calculate D2E/DX2 analytically ! ! A29 A(9,7,16) 117.5875 calculate D2E/DX2 analytically ! ! A30 A(3,10,7) 109.1325 calculate D2E/DX2 analytically ! ! A31 A(3,10,11) 91.0255 calculate D2E/DX2 analytically ! ! A32 A(3,10,16) 60.3279 calculate D2E/DX2 analytically ! ! A33 A(7,10,11) 119.7594 calculate D2E/DX2 analytically ! ! A34 A(7,10,12) 119.9778 calculate D2E/DX2 analytically ! ! A35 A(7,10,15) 98.5406 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 115.1648 calculate D2E/DX2 analytically ! ! A37 A(11,10,15) 74.978 calculate D2E/DX2 analytically ! ! A38 A(11,10,16) 98.2396 calculate D2E/DX2 analytically ! ! A39 A(12,10,15) 117.6512 calculate D2E/DX2 analytically ! ! A40 A(12,10,16) 137.231 calculate D2E/DX2 analytically ! ! A41 A(15,10,16) 44.8512 calculate D2E/DX2 analytically ! ! A42 A(2,16,10) 81.3127 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.8214 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -83.0542 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -171.8395 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 33.3417 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 107.8037 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 83.5709 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -5.2144 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -160.0332 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0755 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 166.6915 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -166.6331 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0171 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 172.633 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,10) 50.5096 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,8) -62.442 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.4346 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,10) -76.0481 calculate D2E/DX2 analytically ! ! D18 D(9,2,16,10) 30.8663 calculate D2E/DX2 analytically ! ! D19 D(14,2,16,10) 127.8821 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 58.7949 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -107.7362 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,1) 83.0305 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,6) -83.5006 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,1) 171.8742 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,6) 5.3431 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,1) -33.3709 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,6) 160.098 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,7) -50.6173 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,11) -172.7359 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,16) -73.8325 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,7) -175.6 calculate D2E/DX2 analytically ! ! D32 D(13,3,10,11) 62.2813 calculate D2E/DX2 analytically ! ! D33 D(13,3,10,16) 161.1847 calculate D2E/DX2 analytically ! ! D34 D(2,7,10,3) 0.0582 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,11) 102.7776 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,12) -103.6772 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,15) 25.2546 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.6798 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0396 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 153.5847 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,15) -77.4834 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,3) 103.7595 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -153.5211 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) 0.024 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,15) 128.9559 calculate D2E/DX2 analytically ! ! D46 D(3,10,16,2) 95.3191 calculate D2E/DX2 analytically ! ! D47 D(11,10,16,2) -178.2177 calculate D2E/DX2 analytically ! ! D48 D(12,10,16,2) 39.6633 calculate D2E/DX2 analytically ! ! D49 D(15,10,16,2) 122.9068 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 0.074360 0.293398 0.386087 2 6 0 1.401919 -0.041452 0.334574 3 6 0 0.557221 2.653222 0.273001 4 6 0 -0.342670 1.623494 0.356460 5 1 0 -0.661548 -0.474323 0.232330 6 1 0 -1.382965 1.826919 0.180801 7 6 0 2.013933 0.867321 -1.584955 8 1 0 3.043960 0.636897 -1.387960 9 1 0 1.479979 0.126112 -2.143166 10 6 0 1.601342 2.179537 -1.614809 11 1 0 2.311887 2.965719 -1.441569 12 1 0 0.746273 2.458488 -2.196002 13 1 0 0.209975 3.658327 0.120402 14 1 0 1.691590 -1.070318 0.226692 15 1 0 1.520593 2.578967 0.734987 16 1 0 2.145027 0.587046 0.781319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370106 0.000000 3 C 2.411372 2.824637 0.000000 4 C 1.394256 2.411662 1.370076 0.000000 5 H 1.074522 2.110860 3.356872 2.125542 0.000000 6 H 2.125470 3.357087 2.110829 1.074454 2.412221 7 C 2.824241 2.210209 2.960312 3.145547 3.501533 8 H 3.476170 2.474587 3.606692 3.935179 4.194156 9 H 2.898425 2.484626 3.616024 3.436907 3.254173 10 C 3.145279 2.961867 2.208709 2.823875 3.946589 11 H 3.935499 3.609128 2.473106 3.475794 4.845322 12 H 3.436025 3.617097 2.483875 2.897943 4.059574 13 H 3.378125 3.892938 1.074292 2.121717 4.225030 14 H 2.121453 1.074297 3.892774 3.378118 2.427448 15 H 2.727114 2.653490 1.070996 2.127901 3.786422 16 H 2.128404 1.070888 2.654919 2.728254 3.050371 6 7 8 9 10 6 H 0.000000 7 C 3.946851 0.000000 8 H 4.845082 1.073712 0.000000 9 H 4.060789 1.070559 1.810324 0.000000 10 C 3.500663 1.375875 2.124228 2.123780 0.000000 11 H 4.192956 2.124290 2.441765 3.040999 1.073764 12 H 3.252956 2.124183 3.041462 2.445628 1.070860 13 H 2.427995 3.735267 4.408590 4.383286 2.670896 14 H 4.224805 2.672156 2.711197 2.663166 3.736419 15 H 3.050139 2.924935 3.255639 3.781787 2.384871 16 H 3.787431 2.386418 2.348689 3.034364 2.927978 11 12 13 14 15 11 H 0.000000 12 H 1.810414 0.000000 13 H 2.708781 2.663261 0.000000 14 H 4.411061 4.383554 4.956467 0.000000 15 H 2.348003 3.033939 1.805673 3.688480 0.000000 16 H 3.259932 3.784607 3.689716 1.805567 2.088016 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 -1.294879 -0.694795 -0.290996 2 6 0 -0.430792 -1.412029 0.493937 3 6 0 -0.424951 1.412601 0.494381 4 6 0 -1.292600 0.699458 -0.290298 5 1 0 -1.831467 -1.202539 -1.071296 6 1 0 -1.827263 1.209678 -1.070209 7 6 0 1.528703 -0.690183 -0.230176 8 1 0 2.035929 -1.223498 0.551588 9 1 0 1.421644 -1.225078 -1.151328 10 6 0 1.530613 0.685691 -0.230714 11 1 0 2.039873 1.218263 0.550303 12 1 0 1.424638 1.220548 -1.152365 13 1 0 -0.351979 2.478499 0.381958 14 1 0 -0.361424 -2.477958 0.379492 15 1 0 -0.120813 1.042819 1.452396 16 1 0 -0.125695 -1.045192 1.452658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458853 3.6241774 2.3548334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5596955800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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: D:\Module 3\Diels Alder\TS berny.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603208095 A.U. after 1 cycles Convg = 0.7094D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.37D+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= 2.86D+00 4.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.34D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.00D-05 2.14D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.64D-09 1.30D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-10 2.39D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.82D-12 3.79D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.94D-14 4.30D-08. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-10 4.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.67D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.56D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17190 -11.17142 -11.16235 -11.16211 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09753 -1.01491 -0.97887 -0.84878 Alpha occ. eigenvalues -- -0.79318 -0.71236 -0.67577 -0.63972 -0.59521 Alpha occ. eigenvalues -- -0.56719 -0.56489 -0.51454 -0.50040 -0.48112 Alpha occ. eigenvalues -- -0.47757 -0.30287 -0.30089 Alpha virt. eigenvalues -- 0.14239 0.17298 0.26625 0.28090 0.31647 Alpha virt. eigenvalues -- 0.32854 0.33399 0.33552 0.35653 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44665 0.49568 0.53395 Alpha virt. eigenvalues -- 0.60229 0.66369 0.83949 0.88190 0.92839 Alpha virt. eigenvalues -- 0.97463 1.00372 1.00714 1.02732 1.06610 Alpha virt. eigenvalues -- 1.08577 1.08636 1.10670 1.12705 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30184 1.31998 1.32446 1.33320 Alpha virt. eigenvalues -- 1.37300 1.38080 1.39954 1.42617 1.44078 Alpha virt. eigenvalues -- 1.47233 1.52610 1.57267 1.63128 1.67550 Alpha virt. eigenvalues -- 1.78632 1.88036 1.92908 2.21308 2.29921 Alpha virt. eigenvalues -- 2.77284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237778 0.464898 -0.102022 0.426678 0.406092 -0.038930 2 C 0.464898 5.307760 -0.029717 -0.101956 -0.038955 0.002421 3 C -0.102022 -0.029717 5.308203 0.464816 0.002420 -0.038966 4 C 0.426678 -0.101956 0.464816 5.237898 -0.038925 0.406095 5 H 0.406092 -0.038955 0.002420 -0.038925 0.451094 -0.001634 6 H -0.038930 0.002421 -0.038966 0.406095 -0.001634 0.451159 7 C -0.028662 0.057288 -0.016212 -0.023500 0.000681 -0.000030 8 H 0.000490 -0.010735 0.001090 0.000116 -0.000006 0.000001 9 H -0.003437 -0.010059 0.000844 0.000718 0.000067 0.000006 10 C -0.023488 -0.016108 0.057183 -0.028753 -0.000029 0.000677 11 H 0.000116 0.001088 -0.010797 0.000492 0.000001 -0.000007 12 H 0.000721 0.000841 -0.010102 -0.003445 0.000006 0.000068 13 H 0.003352 0.000195 0.391007 -0.046093 -0.000044 -0.002545 14 H -0.046150 0.391019 0.000195 0.003349 -0.002546 -0.000044 15 H 0.000357 -0.000043 0.400317 -0.053619 0.000042 0.001902 16 H -0.053535 0.400281 -0.000055 0.000367 0.001897 0.000042 7 8 9 10 11 12 1 C -0.028662 0.000490 -0.003437 -0.023488 0.000116 0.000721 2 C 0.057288 -0.010735 -0.010059 -0.016108 0.001088 0.000841 3 C -0.016212 0.001090 0.000844 0.057183 -0.010797 -0.010102 4 C -0.023500 0.000116 0.000718 -0.028753 0.000492 -0.003445 5 H 0.000681 -0.000006 0.000067 -0.000029 0.000001 0.000006 6 H -0.000030 0.000001 0.000006 0.000677 -0.000007 0.000068 7 C 5.343351 0.392409 0.396660 0.439388 -0.049482 -0.046138 8 H 0.392409 0.478553 -0.024557 -0.049500 -0.002412 0.002163 9 H 0.396660 -0.024557 0.461650 -0.046188 0.002164 -0.002517 10 C 0.439388 -0.049500 -0.046188 5.343852 0.392396 0.396623 11 H -0.049482 -0.002412 0.002164 0.392396 0.478566 -0.024571 12 H -0.046138 0.002163 -0.002517 0.396623 -0.024571 0.461727 13 H 0.000410 -0.000009 -0.000011 -0.005154 -0.000034 -0.000224 14 H -0.005123 -0.000034 -0.000222 0.000407 -0.000009 -0.000011 15 H -0.004701 0.000161 0.000012 -0.018220 -0.001616 0.000594 16 H -0.018093 -0.001602 0.000588 -0.004657 0.000159 0.000012 13 14 15 16 1 C 0.003352 -0.046150 0.000357 -0.053535 2 C 0.000195 0.391019 -0.000043 0.400281 3 C 0.391007 0.000195 0.400317 -0.000055 4 C -0.046093 0.003349 -0.053619 0.000367 5 H -0.000044 -0.002546 0.000042 0.001897 6 H -0.002545 -0.000044 0.001902 0.000042 7 C 0.000410 -0.005123 -0.004701 -0.018093 8 H -0.000009 -0.000034 0.000161 -0.001602 9 H -0.000011 -0.000222 0.000012 0.000588 10 C -0.005154 0.000407 -0.018220 -0.004657 11 H -0.000034 -0.000009 -0.001616 0.000159 12 H -0.000224 -0.000011 0.000594 0.000012 13 H 0.470361 -0.000001 -0.024182 -0.000035 14 H -0.000001 0.470418 -0.000035 -0.024191 15 H -0.024182 -0.000035 0.464943 0.004264 16 H -0.000035 -0.024191 0.004264 0.464755 Mulliken atomic charges: 1 1 C -0.244258 2 C -0.418218 3 C -0.418205 4 C -0.244237 5 H 0.219840 6 H 0.219786 7 C -0.438245 8 H 0.213872 9 H 0.224284 10 C -0.438429 11 H 0.213946 12 H 0.224253 13 H 0.213005 14 H 0.212978 15 H 0.229824 16 H 0.229804 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024418 2 C 0.024564 3 C 0.024624 4 C -0.024451 7 C -0.000089 10 C -0.000230 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.108820 2 C 0.065516 3 C 0.065971 4 C -0.109422 5 H 0.029463 6 H 0.029528 7 C -0.048056 8 H 0.023899 9 H 0.009154 10 C -0.048087 11 H 0.023972 12 H 0.009084 13 H 0.016403 14 H 0.016271 15 H 0.012431 16 H 0.012692 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079358 2 C 0.094479 3 C 0.094805 4 C -0.079894 5 H 0.000000 6 H 0.000000 7 C -0.015002 8 H 0.000000 9 H 0.000000 10 C -0.015030 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.1986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= -0.0009 Z= 0.0643 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4367 YY= -35.8816 ZZ= -37.4487 XY= 0.0123 XZ= 3.1345 YZ= -0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8477 YY= 2.7074 ZZ= 1.1403 XY= 0.0123 XZ= 3.1345 YZ= -0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5906 YYY= -0.0040 ZZZ= 0.4247 XYY= 1.5854 XXY= 0.0050 XXZ= -2.4898 XZZ= 1.1411 YZZ= -0.0079 YYZ= -1.1567 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1076 YYYY= -301.8507 ZZZZ= -99.5625 XXXY= 0.0596 XXXZ= 20.6370 YYYX= 0.0496 YYYZ= -0.0094 ZZZX= 4.3728 ZZZY= -0.0214 XXYY= -119.1764 XXZZ= -80.2069 YYZZ= -69.6652 XXYZ= -0.0107 YYXZ= 5.5003 ZZXY= 0.0028 N-N= 2.275596955800D+02 E-N=-9.934197851009D+02 KE= 2.311840818645D+02 Exact polarizability: 65.871 0.017 73.834 7.844 -0.019 45.332 Approx polarizability: 63.469 0.011 72.908 9.114 -0.024 42.212 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 --- -818.5808 -6.2726 -1.1276 0.0004 0.0005 0.0008 Low frequencies --- 7.3509 166.2020 284.3749 ****** 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 -- -818.5808 166.2015 284.3749 Red. masses -- 7.0065 2.0101 4.4058 Frc consts -- 2.7661 0.0327 0.2099 IR Inten -- 9.3152 0.6912 1.1473 Raman Activ -- 185.7818 0.1519 5.9347 Depolar (P) -- 0.4425 0.7498 0.7500 Depolar (U) -- 0.6135 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.04 -0.01 0.02 -0.05 0.12 0.05 -0.06 2 6 0.33 0.09 -0.08 -0.05 -0.04 -0.06 0.24 0.15 -0.09 3 6 0.33 -0.09 -0.08 0.05 -0.04 0.06 -0.24 0.15 0.09 4 6 -0.02 -0.10 -0.04 0.01 0.02 0.05 -0.12 0.05 0.06 5 1 -0.12 0.00 0.09 0.00 0.09 -0.10 0.23 0.02 -0.11 6 1 -0.12 0.00 0.09 0.00 0.09 0.10 -0.23 0.02 0.12 7 6 -0.32 -0.14 0.11 0.07 0.02 0.17 -0.06 -0.19 0.07 8 1 0.20 0.04 -0.09 0.04 0.27 0.36 -0.03 -0.13 0.11 9 1 0.20 0.02 -0.05 0.21 -0.23 0.30 0.04 -0.26 0.09 10 6 -0.32 0.14 0.11 -0.07 0.02 -0.17 0.06 -0.19 -0.07 11 1 0.20 -0.04 -0.09 -0.04 0.27 -0.36 0.03 -0.13 -0.10 12 1 0.20 -0.02 -0.05 -0.21 -0.23 -0.30 -0.04 -0.26 -0.09 13 1 0.11 -0.06 -0.02 0.05 -0.03 0.14 -0.35 0.16 0.11 14 1 0.11 0.06 -0.02 -0.05 -0.03 -0.14 0.35 0.16 -0.11 15 1 -0.24 0.08 0.18 0.10 -0.12 0.02 -0.06 0.12 0.02 16 1 -0.24 -0.08 0.18 -0.10 -0.12 -0.02 0.06 0.12 -0.02 4 5 6 A A A Frequencies -- 324.6352 427.1722 476.5453 Red. masses -- 2.7565 2.5607 2.6386 Frc consts -- 0.1712 0.2753 0.3531 IR Inten -- 0.5650 0.2507 2.9805 Raman Activ -- 10.2374 8.2752 7.0903 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 2 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 3 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 4 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 5 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 6 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 7 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 8 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 9 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 10 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 11 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 12 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.09 13 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 0.14 0.01 -0.05 14 1 -0.03 0.03 0.28 0.04 0.19 0.33 -0.14 0.01 0.05 15 1 -0.13 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.06 0.13 16 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.30 0.05 -0.13 7 8 9 A A A Frequencies -- 567.5792 669.0577 730.5967 Red. masses -- 2.6451 2.0090 1.1031 Frc consts -- 0.5020 0.5298 0.3469 IR Inten -- 0.5561 0.2288 4.0976 Raman Activ -- 6.4778 1.1976 15.1510 Depolar (P) -- 0.7499 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 0.11 0.10 -0.02 0.00 -0.02 2 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 -0.02 0.00 -0.02 5 1 -0.37 -0.05 0.34 0.24 0.02 0.07 -0.04 0.00 -0.01 6 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 -0.04 0.00 -0.01 7 6 -0.12 0.04 0.06 0.00 0.00 0.00 0.03 -0.01 0.05 8 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 0.45 -0.09 -0.27 9 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 0.05 10 6 0.12 0.03 -0.06 0.00 0.00 0.00 0.03 0.01 0.05 11 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 0.45 0.08 -0.27 12 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 0.05 13 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 -0.05 14 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 -0.06 15 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 -0.05 0.05 0.02 16 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 -0.05 -0.05 0.02 10 11 12 A A A Frequencies -- 789.7181 867.9806 896.5189 Red. masses -- 1.2066 1.2976 1.4418 Frc consts -- 0.4434 0.5760 0.6828 IR Inten -- 45.8209 0.7456 1.1277 Raman Activ -- 9.6701 107.5726 4.5698 Depolar (P) -- 0.6651 0.2147 0.7481 Depolar (U) -- 0.7989 0.3535 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 0.11 0.03 -0.05 2 6 0.01 0.05 0.00 -0.02 -0.02 0.05 0.01 -0.04 -0.02 3 6 0.01 -0.05 0.00 -0.02 0.02 0.05 -0.02 -0.04 0.02 4 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 -0.11 0.03 0.05 5 1 0.37 0.04 -0.28 0.04 0.04 -0.07 -0.09 -0.01 0.12 6 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 0.09 -0.01 -0.12 7 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 -0.04 0.01 0.01 8 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 -0.11 0.02 0.05 9 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 0.01 -0.02 0.03 10 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 0.04 0.02 -0.01 11 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 0.11 0.01 -0.06 12 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.00 -0.02 -0.03 13 1 0.36 -0.11 -0.29 -0.25 0.04 0.04 0.44 -0.11 -0.32 14 1 0.36 0.11 -0.29 -0.24 -0.04 0.03 -0.44 -0.11 0.32 15 1 -0.14 0.09 0.11 -0.31 0.17 0.21 -0.29 0.13 0.18 16 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 0.29 0.12 -0.18 13 14 15 A A A Frequencies -- 966.3993 1045.5260 1090.3625 Red. masses -- 1.0262 1.7364 1.2147 Frc consts -- 0.5647 1.1183 0.8508 IR Inten -- 0.4574 16.8722 18.7156 Raman Activ -- 7.3728 11.2335 6.5427 Depolar (P) -- 0.6245 0.0498 0.1014 Depolar (U) -- 0.7688 0.0948 0.1841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 0.10 0.01 -0.02 0.03 0.06 2 6 0.00 0.00 0.00 -0.04 0.13 0.00 0.01 0.02 -0.06 3 6 0.00 0.00 0.00 -0.04 -0.13 0.00 0.01 -0.02 -0.06 4 6 0.00 -0.01 0.00 0.07 -0.10 0.01 -0.02 -0.03 0.06 5 1 0.02 0.01 -0.01 -0.07 0.01 0.18 0.35 0.14 -0.26 6 1 0.02 -0.01 -0.01 -0.07 -0.01 0.18 0.35 -0.14 -0.26 7 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 0.02 8 1 -0.18 -0.43 -0.15 -0.10 -0.01 0.05 0.07 0.02 -0.02 9 1 0.10 0.42 -0.25 -0.10 -0.04 0.04 -0.01 0.00 0.02 10 6 0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.02 11 1 -0.18 0.43 -0.15 -0.10 0.01 0.05 0.08 -0.03 -0.02 12 1 0.09 -0.42 -0.25 -0.10 0.04 0.04 0.00 0.00 0.01 13 1 -0.06 0.01 0.02 -0.33 -0.15 -0.42 -0.39 0.03 0.19 14 1 -0.06 -0.01 0.02 -0.33 0.15 -0.42 -0.38 -0.03 0.18 15 1 -0.04 0.01 0.02 0.10 0.27 0.10 0.23 -0.10 -0.17 16 1 -0.04 -0.01 0.02 0.10 -0.27 0.10 0.23 0.10 -0.17 16 17 18 A A A Frequencies -- 1097.9652 1115.8716 1145.9974 Red. masses -- 1.1652 1.1511 1.2015 Frc consts -- 0.8276 0.8445 0.9297 IR Inten -- 15.9706 0.6098 12.5178 Raman Activ -- 1.8706 0.4140 0.8723 Depolar (P) -- 0.7476 0.7462 0.7499 Depolar (U) -- 0.8556 0.8546 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 2 6 0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 3 6 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 4 6 0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 5 1 -0.02 0.04 -0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 6 1 0.03 0.04 0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 7 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 8 1 0.44 0.08 -0.21 -0.28 0.07 0.16 0.08 -0.03 -0.04 9 1 0.13 0.11 -0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 10 6 0.05 -0.01 -0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 11 1 -0.44 0.08 0.21 0.28 0.07 -0.16 -0.08 -0.02 0.04 12 1 -0.12 0.11 0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 13 1 0.26 -0.04 -0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 14 1 -0.27 -0.04 0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 15 1 0.30 -0.07 -0.14 0.06 0.00 -0.03 -0.20 0.09 0.13 16 1 -0.30 -0.07 0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 19 20 21 A A A Frequencies -- 1176.0297 1177.0791 1213.4315 Red. masses -- 1.2602 1.2272 1.4734 Frc consts -- 1.0269 1.0018 1.2782 IR Inten -- 22.4591 37.4328 1.0060 Raman Activ -- 0.9655 1.1143 12.9208 Depolar (P) -- 0.6307 0.5817 0.1318 Depolar (U) -- 0.7736 0.7355 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 0.02 0.01 0.07 0.08 0.05 2 6 0.08 0.01 -0.06 0.00 -0.02 -0.01 -0.07 0.01 -0.04 3 6 -0.02 0.02 0.00 0.08 -0.01 -0.06 -0.07 -0.01 -0.04 4 6 0.01 -0.02 0.00 0.00 0.00 0.03 0.07 -0.08 0.05 5 1 -0.05 0.06 0.02 -0.03 0.13 -0.04 -0.17 0.46 -0.02 6 1 -0.01 -0.11 -0.04 -0.06 -0.09 0.01 -0.17 -0.46 -0.02 7 6 0.09 0.01 -0.04 -0.01 -0.02 0.00 -0.02 0.01 0.01 8 1 -0.42 -0.15 0.17 -0.03 -0.02 0.02 0.14 0.06 -0.06 9 1 -0.39 -0.14 0.12 -0.10 -0.07 0.04 0.12 0.06 -0.04 10 6 -0.03 0.02 0.01 0.08 0.00 -0.04 -0.02 -0.01 0.01 11 1 0.07 -0.01 -0.03 -0.41 0.15 0.17 0.14 -0.06 -0.06 12 1 0.00 0.03 0.01 -0.40 0.16 0.12 0.13 -0.06 -0.05 13 1 0.13 0.01 0.03 -0.27 0.05 0.20 0.28 -0.04 0.01 14 1 -0.30 -0.05 0.19 0.06 -0.02 0.08 0.27 0.04 0.01 15 1 0.04 -0.08 -0.06 -0.58 0.03 0.18 -0.17 -0.26 -0.11 16 1 -0.58 -0.05 0.19 -0.11 0.07 -0.01 -0.17 0.26 -0.11 22 23 24 A A A Frequencies -- 1230.9702 1349.9017 1386.9333 Red. masses -- 1.5183 1.8522 1.5047 Frc consts -- 1.3555 1.9886 1.7054 IR Inten -- 0.4145 0.6922 0.0016 Raman Activ -- 5.5535 41.3588 1.6605 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.02 -0.05 0.03 0.04 0.01 0.06 2 6 -0.04 0.12 -0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 3 6 0.04 0.12 0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 4 6 0.01 -0.08 0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 5 1 0.15 -0.34 0.03 0.06 -0.20 0.11 0.15 -0.25 0.16 6 1 -0.15 -0.34 -0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 7 6 -0.01 0.00 0.01 -0.02 0.17 0.00 0.03 0.00 0.10 8 1 0.04 0.01 -0.02 0.11 0.35 0.02 -0.08 -0.34 -0.07 9 1 0.02 0.01 0.00 0.05 0.36 -0.09 0.10 0.35 -0.12 10 6 0.01 0.00 -0.01 -0.02 -0.17 0.00 -0.03 0.00 -0.10 11 1 -0.04 0.01 0.02 0.11 -0.35 0.02 0.08 -0.34 0.07 12 1 -0.02 0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.12 13 1 0.39 0.12 0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 14 1 -0.38 0.13 -0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 15 1 -0.21 -0.18 -0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 16 1 0.20 -0.18 0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 25 26 27 A A A Frequencies -- 1401.2504 1438.5255 1597.5364 Red. masses -- 1.4772 1.5596 1.2304 Frc consts -- 1.7089 1.9015 1.8501 IR Inten -- 0.0240 0.4882 2.9720 Raman Activ -- 4.8122 5.4877 5.3692 Depolar (P) -- 0.7500 0.3064 0.7500 Depolar (U) -- 0.8571 0.4691 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 2 6 0.05 0.01 0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 3 6 -0.05 0.01 -0.07 0.06 0.01 0.07 0.01 0.00 0.02 4 6 0.04 -0.01 0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 5 1 -0.16 0.27 -0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 6 1 0.16 0.26 0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 7 6 0.03 0.00 0.08 0.01 0.09 -0.01 0.00 0.00 0.00 8 1 -0.17 -0.33 -0.03 -0.07 0.16 0.08 -0.01 0.00 0.01 9 1 0.08 0.30 -0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 10 6 -0.03 0.00 -0.08 0.01 -0.09 0.00 0.00 0.00 0.00 11 1 0.17 -0.34 0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 12 1 -0.08 0.30 0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 13 1 0.06 0.00 -0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 14 1 -0.06 0.00 0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 15 1 -0.21 -0.21 -0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 16 1 0.21 -0.21 0.11 0.22 -0.21 0.10 0.10 -0.34 0.09 28 29 30 A A A Frequencies -- 1633.0370 1634.4165 1690.4620 Red. masses -- 1.1070 1.8241 1.2487 Frc consts -- 1.7394 2.8709 2.1024 IR Inten -- 2.7800 7.5199 3.6855 Raman Activ -- 4.4737 11.7870 12.2790 Depolar (P) -- 0.7488 0.4570 0.5193 Depolar (U) -- 0.8564 0.6273 0.6836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 -0.01 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.02 -0.04 -0.04 4 6 0.00 0.01 0.00 -0.03 -0.18 -0.01 0.01 0.01 0.01 5 1 0.00 0.00 0.00 0.20 -0.31 0.16 -0.01 0.02 0.01 6 1 -0.01 -0.02 -0.01 0.20 0.31 0.16 -0.01 -0.02 0.01 7 6 -0.01 0.07 0.00 0.02 0.00 -0.01 -0.02 0.08 0.01 8 1 0.01 -0.39 -0.31 -0.05 0.13 0.13 0.02 -0.25 -0.25 9 1 0.19 -0.41 0.24 -0.13 0.13 -0.06 0.17 -0.26 0.18 10 6 0.01 0.07 0.00 0.02 0.01 -0.01 -0.02 -0.08 0.01 11 1 -0.01 -0.38 0.30 -0.05 -0.17 0.15 0.02 0.25 -0.25 12 1 -0.19 -0.40 -0.23 -0.14 -0.17 -0.08 0.17 0.26 0.18 13 1 -0.01 0.00 -0.01 0.26 0.06 0.32 0.13 0.00 0.31 14 1 0.00 0.00 -0.01 0.26 -0.06 0.33 0.13 0.00 0.31 15 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 0.09 16 1 -0.01 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 0.09 31 32 33 A A A Frequencies -- 1724.8645 1736.2881 3315.7104 Red. masses -- 1.8411 2.0104 1.0608 Frc consts -- 3.2273 3.5709 6.8711 IR Inten -- 2.7585 2.7190 1.5539 Raman Activ -- 16.6364 9.2004 6.5635 Depolar (P) -- 0.7299 0.7500 0.7469 Depolar (U) -- 0.8439 0.8571 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 0.03 0.09 -0.09 0.09 -0.01 -0.01 -0.02 2 6 -0.05 0.07 -0.06 -0.08 0.08 -0.09 -0.01 0.02 -0.01 3 6 -0.05 -0.07 -0.05 0.08 0.09 0.09 0.01 0.02 0.01 4 6 0.04 0.11 0.03 -0.09 -0.09 -0.09 0.01 -0.01 0.02 5 1 -0.08 0.12 -0.04 -0.09 0.36 -0.05 0.16 0.15 0.23 6 1 -0.08 -0.12 -0.04 0.10 0.36 0.06 -0.16 0.15 -0.23 7 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 8 1 0.04 0.22 0.21 0.01 0.00 -0.01 -0.19 0.20 -0.31 9 1 -0.11 0.23 -0.19 0.01 0.00 0.00 0.03 0.12 0.22 10 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 11 1 0.04 -0.22 0.21 -0.02 0.00 0.01 0.20 0.22 0.33 12 1 -0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.04 0.13 -0.24 13 1 0.10 -0.05 0.26 -0.16 0.07 -0.35 -0.02 -0.32 0.04 14 1 0.10 0.05 0.27 0.16 0.06 0.34 0.02 -0.31 -0.04 15 1 0.07 0.38 0.09 -0.07 -0.40 -0.05 -0.06 0.08 -0.17 16 1 0.07 -0.39 0.09 0.07 -0.39 0.04 0.06 0.07 0.17 34 35 36 A A A Frequencies -- 3319.2946 3323.2548 3331.3394 Red. masses -- 1.0695 1.0623 1.0703 Frc consts -- 6.9423 6.9125 6.9983 IR Inten -- 0.9418 11.2404 31.9902 Raman Activ -- 74.6783 78.2013 8.0398 Depolar (P) -- 0.7495 0.5552 0.7214 Depolar (U) -- 0.8568 0.7140 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 2 6 0.00 0.01 0.00 -0.01 0.04 -0.02 0.01 -0.03 0.02 3 6 0.00 0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 4 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 0.02 -0.01 0.02 5 1 0.26 0.24 0.37 0.12 0.12 0.18 0.18 0.17 0.26 6 1 -0.24 0.23 -0.35 0.14 -0.13 0.19 -0.18 0.17 -0.26 7 6 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 8 1 0.17 -0.18 0.28 -0.07 0.08 -0.12 -0.06 0.06 -0.09 9 1 -0.03 -0.11 -0.20 0.01 0.05 0.09 0.01 0.04 0.08 10 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.19 -0.20 -0.30 -0.05 -0.06 -0.08 0.08 0.09 0.13 12 1 0.03 -0.12 0.23 0.01 -0.04 0.06 -0.02 0.07 -0.12 13 1 -0.01 -0.17 0.02 0.04 0.55 -0.07 0.03 0.44 -0.05 14 1 0.01 -0.21 -0.03 0.04 -0.53 -0.07 -0.03 0.45 0.06 15 1 -0.01 0.01 -0.02 0.10 -0.13 0.30 0.11 -0.13 0.31 16 1 0.02 0.02 0.04 0.10 0.12 0.29 -0.11 -0.13 -0.31 37 38 39 A A A Frequencies -- 3335.1956 3347.8123 3396.0150 Red. masses -- 1.0655 1.0902 1.1115 Frc consts -- 6.9830 7.1989 7.5529 IR Inten -- 12.9694 14.1611 0.7431 Raman Activ -- 125.1122 227.9295 54.7954 Depolar (P) -- 0.0862 0.1197 0.7496 Depolar (U) -- 0.1588 0.2137 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 3 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.02 -0.02 4 6 -0.01 0.01 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 5 1 0.05 0.05 0.08 0.31 0.30 0.45 -0.02 -0.02 -0.02 6 1 0.07 -0.07 0.10 0.32 -0.31 0.46 0.02 -0.02 0.03 7 6 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 8 1 0.27 -0.29 0.43 -0.03 0.03 -0.04 0.15 -0.16 0.22 9 1 -0.05 -0.19 -0.35 0.00 0.02 0.04 0.06 0.27 0.46 10 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 11 1 0.25 0.26 0.39 -0.03 -0.03 -0.04 -0.17 -0.18 -0.25 12 1 -0.05 0.18 -0.33 0.00 -0.02 0.04 -0.06 0.29 -0.50 13 1 0.01 0.10 -0.01 -0.01 -0.18 0.02 -0.01 -0.17 0.02 14 1 0.01 -0.14 -0.02 -0.01 0.18 0.02 0.01 -0.15 -0.01 15 1 0.01 -0.01 0.02 -0.07 0.09 -0.21 0.07 -0.08 0.20 16 1 0.01 0.02 0.05 -0.07 -0.09 -0.21 -0.06 -0.07 -0.18 40 41 42 A A A Frequencies -- 3407.3281 3408.0565 3426.1827 Red. masses -- 1.1123 1.1120 1.1150 Frc consts -- 7.6086 7.6099 7.7114 IR Inten -- 12.2008 5.9650 19.6859 Raman Activ -- 25.2693 73.6223 37.8257 Depolar (P) -- 0.7317 0.7120 0.6922 Depolar (U) -- 0.8451 0.8317 0.8181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.03 -0.01 -0.06 -0.06 0.00 0.01 0.01 3 6 0.01 -0.06 0.06 -0.01 0.03 -0.03 0.00 -0.01 0.01 4 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.02 0.02 0.03 0.06 0.06 0.09 -0.01 -0.01 -0.01 6 1 -0.06 0.05 -0.08 0.04 -0.03 0.05 -0.01 0.01 -0.01 7 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.02 0.01 0.07 8 1 0.08 -0.08 0.12 -0.01 0.01 -0.01 -0.19 0.21 -0.29 9 1 0.03 0.12 0.21 -0.01 -0.04 -0.06 -0.07 -0.30 -0.51 10 6 0.01 0.00 0.02 0.01 0.00 0.02 0.02 -0.01 0.06 11 1 -0.07 -0.07 -0.11 -0.05 -0.06 -0.08 -0.17 -0.19 -0.27 12 1 -0.02 0.09 -0.15 -0.02 0.09 -0.16 -0.06 0.27 -0.46 13 1 0.04 0.46 -0.04 -0.02 -0.23 0.02 0.01 0.07 -0.01 14 1 -0.02 0.20 0.02 -0.04 0.48 0.05 0.01 -0.08 -0.01 15 1 -0.21 0.24 -0.62 0.10 -0.12 0.30 -0.03 0.04 -0.10 16 1 0.09 0.11 0.28 0.22 0.25 0.64 -0.04 -0.04 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.93517 497.97264 766.39869 X 0.99975 0.00046 0.02226 Y -0.00046 1.00000 -0.00005 Z -0.02226 0.00004 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21337 0.17393 0.11301 Rotational constants (GHZ): 4.44589 3.62418 2.35483 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.8 (Joules/Mol) 95.30014 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.13 409.15 467.08 614.60 685.64 (Kelvin) 816.62 962.62 1051.16 1136.23 1248.83 1289.89 1390.43 1504.28 1568.79 1579.73 1605.49 1648.83 1692.04 1693.55 1745.86 1771.09 1942.20 1995.49 2016.08 2069.71 2298.50 2349.57 2351.56 2432.19 2481.69 2498.13 4770.56 4775.72 4781.42 4793.05 4798.60 4816.75 4886.10 4902.38 4903.43 4929.51 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.701 74.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.739 9.200 Vibration 1 0.624 1.884 2.478 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.719 Vibration 6 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286066D-56 -56.543534 -130.196297 Total V=0 0.205055D+14 13.311871 30.651715 Vib (Bot) 0.694647D-69 -69.158236 -159.242723 Vib (Bot) 1 0.121403D+01 0.084229 0.193943 Vib (Bot) 2 0.674516D+00 -0.171008 -0.393760 Vib (Bot) 3 0.577445D+00 -0.238489 -0.549142 Vib (Bot) 4 0.408787D+00 -0.388503 -0.894561 Vib (Bot) 5 0.351995D+00 -0.453464 -1.044140 Vib (Bot) 6 0.271809D+00 -0.565736 -1.302655 Vib (V=0) 0.497930D+01 0.697168 1.605289 Vib (V=0) 1 0.181296D+01 0.258388 0.594961 Vib (V=0) 2 0.133963D+01 0.126984 0.292390 Vib (V=0) 3 0.126383D+01 0.101690 0.234150 Vib (V=0) 4 0.114584D+01 0.059123 0.136136 Vib (V=0) 5 0.111147D+01 0.045899 0.105687 Vib (V=0) 6 0.106910D+01 0.029020 0.066822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140898D+06 5.148905 11.855792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114782 -0.000110094 0.000161824 2 6 -0.000006344 -0.000051836 -0.000147536 3 6 0.000151037 0.000054766 0.000086622 4 6 0.000012262 0.000099465 -0.000062387 5 1 0.000052217 0.000014933 -0.000027731 6 1 -0.000005231 0.000026487 0.000005008 7 6 0.000007676 0.000078694 0.000107609 8 1 0.000031681 -0.000014897 -0.000007057 9 1 -0.000051094 -0.000140263 -0.000096686 10 6 -0.000079165 0.000055510 0.000034404 11 1 0.000004886 -0.000003259 -0.000002249 12 1 0.000067804 -0.000021727 -0.000019024 13 1 -0.000020460 -0.000002221 0.000003161 14 1 0.000007161 -0.000008671 0.000029238 15 1 -0.000163364 0.000002311 -0.000035525 16 1 -0.000123847 0.000020801 -0.000029671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163364 RMS 0.000070779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151530 RMS 0.000033839 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 --- -0.05175 0.00267 0.00959 0.01064 0.01284 Eigenvalues --- 0.01513 0.01597 0.01702 0.01821 0.02108 Eigenvalues --- 0.02149 0.02331 0.02601 0.02754 0.03062 Eigenvalues --- 0.04011 0.04593 0.05019 0.05342 0.07155 Eigenvalues --- 0.07609 0.08965 0.09778 0.10737 0.11690 Eigenvalues --- 0.14585 0.14711 0.18911 0.31098 0.31285 Eigenvalues --- 0.35155 0.35540 0.36642 0.39294 0.39422 Eigenvalues --- 0.39644 0.39728 0.39761 0.39891 0.48439 Eigenvalues --- 0.49653 0.49885 Eigenvectors required to have negative eigenvalues: R9 R4 D40 D26 R10 1 0.45746 0.43397 0.18993 0.18788 0.18616 A18 D43 D27 D4 R5 1 -0.18017 -0.17744 0.17598 -0.16894 0.16317 Angle between quadratic step and forces= 70.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066384 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58913 -0.00010 0.00000 -0.00018 -0.00018 2.58895 R2 2.63476 0.00014 0.00000 0.00036 0.00036 2.63512 R3 2.03055 -0.00004 0.00000 -0.00010 -0.00010 2.03045 R4 4.17669 -0.00002 0.00000 -0.00122 -0.00122 4.17547 R5 4.69526 0.00003 0.00000 0.00032 0.00032 4.69558 R6 2.03013 0.00001 0.00000 -0.00001 -0.00001 2.03011 R7 2.02369 -0.00004 0.00000 -0.00019 -0.00019 2.02349 R8 2.58907 -0.00003 0.00000 -0.00012 -0.00012 2.58895 R9 4.17385 0.00000 0.00000 0.00161 0.00161 4.17547 R10 4.69384 0.00002 0.00000 0.00174 0.00174 4.69558 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R12 2.02389 -0.00015 0.00000 -0.00040 -0.00040 2.02349 R13 2.03042 0.00001 0.00000 0.00003 0.00003 2.03045 R14 2.02902 0.00003 0.00000 0.00009 0.00009 2.02912 R15 2.02306 0.00015 0.00000 0.00045 0.00045 2.02351 R16 2.60003 0.00006 0.00000 0.00001 0.00001 2.60004 R17 4.50968 -0.00004 0.00000 -0.00159 -0.00159 4.50808 R18 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R19 2.02363 -0.00006 0.00000 -0.00012 -0.00012 2.02351 R20 4.50675 0.00000 0.00000 0.00133 0.00133 4.50808 R21 5.53308 -0.00001 0.00000 -0.00311 -0.00311 5.52996 A1 2.12019 0.00002 0.00000 -0.00010 -0.00010 2.12008 A2 2.07557 -0.00004 0.00000 -0.00009 -0.00009 2.07547 A3 2.06429 0.00002 0.00000 -0.00003 -0.00003 2.06427 A4 1.77263 0.00001 0.00000 0.00053 0.00053 1.77317 A5 1.62227 0.00002 0.00000 0.00037 0.00037 1.62264 A6 2.09336 0.00002 0.00000 0.00037 0.00037 2.09373 A7 2.10976 -0.00006 0.00000 -0.00099 -0.00099 2.10878 A8 1.80483 0.00002 0.00000 0.00034 0.00034 1.80517 A9 1.52676 -0.00001 0.00000 0.00062 0.00062 1.52738 A10 1.93332 0.00003 0.00000 -0.00004 -0.00004 1.93328 A11 2.00079 0.00003 0.00000 0.00028 0.00028 2.00107 A12 1.77356 -0.00002 0.00000 -0.00039 -0.00039 1.77317 A13 1.62244 -0.00001 0.00000 0.00020 0.00020 1.62264 A14 2.09385 0.00001 0.00000 -0.00012 -0.00012 2.09373 A15 2.10881 -0.00003 0.00000 -0.00003 -0.00003 2.10878 A16 1.80497 0.00001 0.00000 0.00020 0.00020 1.80517 A17 1.52754 0.00002 0.00000 -0.00016 -0.00016 1.52738 A18 1.93358 0.00002 0.00000 -0.00030 -0.00030 1.93328 A19 2.00082 0.00001 0.00000 0.00025 0.00025 2.00107 A20 2.11980 0.00001 0.00000 0.00029 0.00029 2.12008 A21 2.06427 0.00002 0.00000 0.00000 0.00000 2.06427 A22 2.07565 -0.00002 0.00000 -0.00018 -0.00018 2.07547 A23 1.58885 -0.00001 0.00000 -0.00031 -0.00031 1.58854 A24 1.90493 0.00001 0.00000 -0.00005 -0.00005 1.90489 A25 2.01037 -0.00003 0.00000 -0.00032 -0.00032 2.01004 A26 2.09016 0.00000 0.00000 -0.00006 -0.00006 2.09010 A27 1.30796 0.00001 0.00000 0.00021 0.00021 1.30817 A28 2.09375 0.00004 0.00000 0.00022 0.00022 2.09397 A29 2.05229 -0.00001 0.00000 0.00093 0.00093 2.05322 A30 1.90472 0.00001 0.00000 0.00017 0.00017 1.90489 A31 1.58869 -0.00002 0.00000 -0.00016 -0.00016 1.58854 A32 1.05292 0.00001 0.00000 0.00004 0.00004 1.05296 A33 2.09020 0.00001 0.00000 -0.00009 -0.00009 2.09010 A34 2.09401 -0.00001 0.00000 -0.00003 -0.00003 2.09397 A35 1.71986 0.00002 0.00000 0.00069 0.00069 1.72055 A36 2.01001 0.00000 0.00000 0.00004 0.00004 2.01004 A37 1.30861 0.00001 0.00000 -0.00044 -0.00044 1.30817 A38 1.71460 0.00001 0.00000 -0.00091 -0.00091 1.71370 A39 2.05340 0.00000 0.00000 -0.00018 -0.00018 2.05322 A40 2.39513 0.00001 0.00000 0.00081 0.00081 2.39594 A41 0.78280 0.00002 0.00000 0.00024 0.00024 0.78304 A42 1.41917 0.00003 0.00000 0.00090 0.00090 1.42007 D1 -1.02663 0.00003 0.00000 0.00042 0.00042 -1.02620 D2 -1.44957 -0.00001 0.00000 0.00039 0.00039 -1.44918 D3 -2.99917 0.00000 0.00000 -0.00056 -0.00056 -2.99972 D4 0.58192 0.00002 0.00000 0.00025 0.00025 0.58217 D5 1.88153 0.00001 0.00000 -0.00070 -0.00070 1.88083 D6 1.45859 -0.00003 0.00000 -0.00074 -0.00074 1.45785 D7 -0.09101 -0.00003 0.00000 -0.00168 -0.00168 -0.09269 D8 -2.79311 -0.00001 0.00000 -0.00087 -0.00087 -2.79398 D9 0.00132 -0.00004 0.00000 -0.00132 -0.00132 0.00000 D10 2.90932 -0.00003 0.00000 -0.00083 -0.00083 2.90849 D11 -2.90830 0.00000 0.00000 -0.00019 -0.00019 -2.90849 D12 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D13 3.01301 -0.00002 0.00000 0.00055 0.00055 3.01356 D14 0.88156 -0.00002 0.00000 0.00075 0.00075 0.88231 D15 -1.08982 0.00001 0.00000 0.00133 0.00133 -1.08848 D16 3.06191 0.00002 0.00000 0.00154 0.00154 3.06345 D17 -1.32729 0.00000 0.00000 -0.00054 -0.00054 -1.32783 D18 0.53872 0.00001 0.00000 -0.00065 -0.00065 0.53807 D19 2.23196 0.00002 0.00000 0.00019 0.00019 2.23215 D20 1.02616 0.00001 0.00000 0.00004 0.00004 1.02620 D21 -1.88035 0.00000 0.00000 -0.00048 -0.00048 -1.88083 D22 1.44916 -0.00001 0.00000 0.00002 0.00002 1.44918 D23 -1.45736 -0.00002 0.00000 -0.00049 -0.00049 -1.45785 D24 2.99977 0.00001 0.00000 -0.00005 -0.00005 2.99972 D25 0.09326 0.00000 0.00000 -0.00057 -0.00057 0.09269 D26 -0.58243 -0.00001 0.00000 0.00026 0.00026 -0.58217 D27 2.79424 -0.00002 0.00000 -0.00026 -0.00026 2.79398 D28 -0.88344 0.00001 0.00000 0.00112 0.00112 -0.88232 D29 -3.01481 0.00001 0.00000 0.00125 0.00125 -3.01356 D30 -1.28862 0.00003 0.00000 0.00029 0.00029 -1.28833 D31 -3.06480 0.00000 0.00000 0.00134 0.00134 -3.06346 D32 1.08701 0.00000 0.00000 0.00147 0.00147 1.08848 D33 2.81320 0.00003 0.00000 0.00051 0.00051 2.81371 D34 0.00102 0.00001 0.00000 -0.00101 -0.00101 0.00000 D35 1.79381 -0.00001 0.00000 -0.00114 -0.00114 1.79266 D36 -1.80951 -0.00003 0.00000 -0.00135 -0.00135 -1.81086 D37 0.44078 -0.00003 0.00000 -0.00101 -0.00101 0.43976 D38 -1.79210 0.00002 0.00000 -0.00056 -0.00056 -1.79266 D39 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D40 2.68056 -0.00002 0.00000 -0.00089 -0.00089 2.67967 D41 -1.35234 -0.00002 0.00000 -0.00056 -0.00056 -1.35290 D42 1.81094 0.00002 0.00000 -0.00009 -0.00009 1.81086 D43 -2.67945 0.00000 0.00000 -0.00022 -0.00022 -2.67966 D44 0.00042 -0.00001 0.00000 -0.00042 -0.00042 0.00000 D45 2.25071 -0.00001 0.00000 -0.00008 -0.00008 2.25062 D46 1.66363 0.00006 0.00000 0.00050 0.00050 1.66413 D47 -3.11049 0.00003 0.00000 0.00085 0.00085 -3.10964 D48 0.69225 0.00000 0.00000 0.00121 0.00121 0.69346 D49 2.14513 0.00001 0.00000 0.00023 0.00023 2.14536 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 15:49:05 2012.