Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74064/Gau-5737.inp -scrdir=/home/scan-user-1/run/74064/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5738. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 8-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3998227.cx1b/rwf ---------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) freq hf/3-21g int=grid=ultrafine ---------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5/1,2,3; 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=1,7=10,10=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=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.24633 -0.34667 0.04451 C -1.45784 -0.28635 -1.01978 H -1.8598 -0.31715 1.07208 H -0.3653 -0.20282 -0.94514 H -1.84437 -0.31587 -2.04736 C -3.59445 -0.44978 -0.0476 C -4.23174 -0.4985 -1.2093 H -4.11636 -0.48968 0.91791 H -5.32428 -0.58204 -1.28394 H -3.70984 -0.4586 -2.17481 C -3.28025 -2.20826 -2.12049 C -1.96169 -2.08713 -2.05134 H -3.92166 -2.23258 -1.22932 H -3.81947 -2.29239 -3.07357 H -1.32029 -2.0628 -2.94252 H -1.42248 -2.00301 -1.09826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1744 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1356 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.7188 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.7751 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3259 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(6,13) 2.1638 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.1584 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.7617 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.8025 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.718 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.7159 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(3,1,16) 112.263 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 106.4532 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 122.7159 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 122.718 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 102.0672 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 114.5661 calculate D2E/DX2 analytically ! ! A10 A(4,2,12) 109.37 calculate D2E/DX2 analytically ! ! A11 A(4,2,16) 93.3597 calculate D2E/DX2 analytically ! ! A12 A(5,2,16) 86.4267 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 122.7159 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 114.5661 calculate D2E/DX2 analytically ! ! A15 A(1,6,13) 104.4913 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 122.718 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 112.2299 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 122.7159 calculate D2E/DX2 analytically ! ! A19 A(6,7,10) 122.718 calculate D2E/DX2 analytically ! ! A20 A(6,7,11) 100.7836 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 114.5661 calculate D2E/DX2 analytically ! ! A22 A(9,7,11) 110.4615 calculate D2E/DX2 analytically ! ! A23 A(9,7,13) 95.7077 calculate D2E/DX2 analytically ! ! A24 A(10,7,13) 86.6825 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 110.1201 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 102.1571 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 98.6212 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 84.6493 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 86.0544 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 122.7159 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A33 A(2,12,11) 109.6851 calculate D2E/DX2 analytically ! ! A34 A(2,12,15) 103.6201 calculate D2E/DX2 analytically ! ! A35 A(5,12,11) 99.0329 calculate D2E/DX2 analytically ! ! A36 A(5,12,15) 86.6242 calculate D2E/DX2 analytically ! ! A37 A(5,12,16) 83.6372 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 122.7159 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A41 A(6,13,11) 109.6702 calculate D2E/DX2 analytically ! ! A42 A(1,16,12) 109.1718 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 122.7134 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -179.9988 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.0016 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) -57.2852 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -179.9987 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 56.7856 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -179.9987 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0025 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -123.2131 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,7) -55.2939 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,8) 124.7074 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,13) 1.4917 calculate D2E/DX2 analytically ! ! D16 D(3,1,16,12) 170.5969 calculate D2E/DX2 analytically ! ! D17 D(6,1,16,12) 44.4889 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,11) 47.3284 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,15) 179.9625 calculate D2E/DX2 analytically ! ! D20 D(4,2,12,11) 178.7051 calculate D2E/DX2 analytically ! ! D21 D(4,2,12,15) -48.6608 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) -179.9988 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) 0.0016 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,11) 56.9552 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) -179.9998 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,11) -123.0461 calculate D2E/DX2 analytically ! ! D28 D(1,6,13,11) -47.8565 calculate D2E/DX2 analytically ! ! D29 D(8,6,13,11) -172.5729 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) -50.1227 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,14) 177.983 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) 178.7064 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,14) 46.8121 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,2) 1.6802 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,5) -28.3366 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -120.1277 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 59.8727 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,2) 30.9664 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,5) 0.9496 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) -90.8415 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,16) 89.159 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,2) -58.191 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,5) -88.2078 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,15) -179.9988 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,16) 0.0016 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,2) 121.8077 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,5) 91.7909 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,16) -179.9998 calculate D2E/DX2 analytically ! ! D50 D(10,11,13,6) -40.2164 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,6) 56.6053 calculate D2E/DX2 analytically ! ! D52 D(14,11,13,6) -123.3934 calculate D2E/DX2 analytically ! ! D53 D(5,12,16,1) 41.7981 calculate D2E/DX2 analytically ! ! D54 D(11,12,16,1) -54.8706 calculate D2E/DX2 analytically ! ! D55 D(15,12,16,1) 125.1298 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 -2.246325 -0.346672 0.044505 2 6 0 -1.457843 -0.286353 -1.019783 3 1 0 -1.859799 -0.317147 1.072079 4 1 0 -0.365305 -0.202815 -0.945140 5 1 0 -1.844369 -0.315874 -2.047357 6 6 0 -3.594455 -0.449776 -0.047601 7 6 0 -4.231742 -0.498500 -1.209300 8 1 0 -4.116357 -0.489683 0.917908 9 1 0 -5.324280 -0.582038 -1.283943 10 1 0 -3.709840 -0.458597 -2.174809 11 6 0 -3.280253 -2.208264 -2.120495 12 6 0 -1.961694 -2.087131 -2.051338 13 1 0 -3.921657 -2.232577 -1.229316 14 1 0 -3.819465 -2.292391 -3.073571 15 1 0 -1.320291 -2.062799 -2.942517 16 1 0 -1.422481 -2.003008 -1.098262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.355200 2.353074 2.068889 3.360651 2.660781 7 C 2.353074 2.788447 3.296011 3.886714 2.536778 8 H 2.068889 3.296011 2.268389 4.198051 3.739644 9 H 3.360651 3.886714 4.198051 4.984981 3.572593 10 H 2.660781 2.536778 3.739644 3.572593 1.875258 11 C 3.036735 2.868185 3.973228 3.728298 2.376605 12 C 2.739119 2.135596 3.591512 2.706063 1.775142 13 H 2.825950 3.146756 3.635457 4.104672 2.942459 14 H 3.997873 3.717457 4.992824 4.563745 2.976699 15 H 3.567203 2.621371 4.410823 2.891549 2.031678 16 H 2.174417 1.718812 2.782761 2.093266 1.981210 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 11 C 2.736402 2.158449 3.589496 2.742714 1.802452 12 C 3.059706 2.895841 4.001354 3.763135 2.392359 13 H 2.163768 1.761697 2.772393 2.166706 2.021343 14 H 3.549980 2.619833 4.389739 2.896989 2.045138 15 H 4.019230 3.731973 5.019518 4.579896 2.978722 16 H 2.869475 3.188702 3.689453 4.156642 2.962460 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 1.214952 0.737181 -0.224479 2 6 0 0.308928 1.406568 0.474875 3 1 0 1.965560 1.234392 -0.853407 4 1 0 0.248311 2.503157 0.472131 5 1 0 -0.441677 0.909357 1.103806 6 6 0 1.289735 -0.615950 -0.221111 7 6 0 0.462803 -1.377622 0.481806 8 1 0 2.090764 -1.030532 -0.847735 9 1 0 0.523421 -2.474211 0.484550 10 1 0 -0.338228 -0.963040 1.108426 11 6 0 -1.443289 -0.729233 -0.296211 12 6 0 -1.520045 0.594211 -0.270580 13 1 0 -0.671387 -1.268205 -0.861778 14 1 0 -2.146432 -1.375248 0.246409 15 1 0 -2.291936 1.133183 0.295003 16 1 0 -0.816904 1.240225 -0.813203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7746847 3.9283148 2.4571936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0530378405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.479905635 A.U. after 13 cycles Convg = 0.4059D-08 -V/T = 1.9986 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.98D-02 9.03D-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= 3.28D-03 1.88D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.74D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.28D-07 8.53D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.49D-09 7.07D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 8.58D-12 4.71D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17746 -11.17387 -11.16062 -11.15970 -11.15171 Alpha occ. eigenvalues -- -11.15074 -1.14060 -1.03844 -1.00923 -0.86111 Alpha occ. eigenvalues -- -0.81074 -0.69608 -0.68921 -0.65759 -0.63844 Alpha occ. eigenvalues -- -0.58869 -0.57278 -0.52201 -0.51145 -0.49368 Alpha occ. eigenvalues -- -0.45027 -0.31710 -0.27688 Alpha virt. eigenvalues -- 0.13017 0.19010 0.25960 0.27420 0.30310 Alpha virt. eigenvalues -- 0.32597 0.32976 0.33441 0.34483 0.38939 Alpha virt. eigenvalues -- 0.39103 0.43052 0.45138 0.50497 0.53510 Alpha virt. eigenvalues -- 0.61755 0.71943 0.81439 0.88074 0.90401 Alpha virt. eigenvalues -- 0.97553 1.02285 1.03926 1.05173 1.05528 Alpha virt. eigenvalues -- 1.08200 1.09564 1.16381 1.20347 1.20711 Alpha virt. eigenvalues -- 1.23242 1.28242 1.29456 1.32289 1.33157 Alpha virt. eigenvalues -- 1.33550 1.36361 1.36618 1.41004 1.42967 Alpha virt. eigenvalues -- 1.46585 1.60880 1.64576 1.68948 1.72666 Alpha virt. eigenvalues -- 1.82054 1.83880 2.00158 2.05751 2.24909 Alpha virt. eigenvalues -- 2.38247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341608 0.505651 0.408441 -0.044106 -0.053501 0.334866 2 C 0.505651 5.517602 -0.030130 0.390533 0.424553 -0.119865 3 H 0.408441 -0.030130 0.439881 -0.002238 0.001560 -0.043252 4 H -0.044106 0.390533 -0.002238 0.446096 -0.019341 0.003030 5 H -0.053501 0.424553 0.001560 -0.019341 0.460786 0.000666 6 C 0.334866 -0.119865 -0.043252 0.003030 0.000666 5.337419 7 C -0.120356 -0.020554 0.003112 -0.000007 0.002746 0.509233 8 H -0.043512 0.003123 -0.002836 -0.000053 0.000085 0.408087 9 H 0.003073 -0.000009 -0.000054 0.000000 -0.000070 -0.044525 10 H 0.000920 0.002276 0.000084 -0.000064 0.006460 -0.055327 11 C 0.000251 -0.034917 -0.000144 0.000941 -0.022138 -0.060328 12 C -0.063892 -0.100182 -0.000071 -0.003240 -0.055735 0.001613 13 H 0.002296 0.003434 0.000008 -0.000033 0.000761 -0.032625 14 H -0.000167 0.000309 0.000000 -0.000008 0.000146 0.002023 15 H 0.002123 -0.001950 -0.000006 -0.000049 -0.001131 -0.000187 16 H -0.032946 -0.048242 0.000171 -0.001271 -0.016479 0.002066 7 8 9 10 11 12 1 C -0.120356 -0.043512 0.003073 0.000920 0.000251 -0.063892 2 C -0.020554 0.003123 -0.000009 0.002276 -0.034917 -0.100182 3 H 0.003112 -0.002836 -0.000054 0.000084 -0.000144 -0.000071 4 H -0.000007 -0.000053 0.000000 -0.000064 0.000941 -0.003240 5 H 0.002746 0.000085 -0.000070 0.006460 -0.022138 -0.055735 6 C 0.509233 0.408087 -0.044525 -0.055327 -0.060328 0.001613 7 C 5.497482 -0.029599 0.391162 0.424008 -0.095859 -0.033117 8 H -0.029599 0.439581 -0.002271 0.001559 -0.000032 -0.000122 9 H 0.391162 -0.002271 0.448315 -0.019768 -0.002154 0.000807 10 H 0.424008 0.001559 -0.019768 0.461399 -0.050097 -0.020962 11 C -0.095859 -0.000032 -0.002154 -0.050097 5.558229 0.484535 12 C -0.033117 -0.000122 0.000807 -0.020962 0.484535 5.579379 13 H -0.046515 0.000219 -0.000661 -0.013600 0.419664 -0.046780 14 H -0.001595 -0.000006 -0.000077 -0.001561 0.388351 -0.048962 15 H 0.000219 0.000000 -0.000006 0.000164 -0.048731 0.387106 16 H 0.003311 0.000002 -0.000030 0.000673 -0.045912 0.419714 13 14 15 16 1 C 0.002296 -0.000167 0.002123 -0.032946 2 C 0.003434 0.000309 -0.001950 -0.048242 3 H 0.000008 0.000000 -0.000006 0.000171 4 H -0.000033 -0.000008 -0.000049 -0.001271 5 H 0.000761 0.000146 -0.001131 -0.016479 6 C -0.032625 0.002023 -0.000187 0.002066 7 C -0.046515 -0.001595 0.000219 0.003311 8 H 0.000219 -0.000006 0.000000 0.000002 9 H -0.000661 -0.000077 -0.000006 -0.000030 10 H -0.013600 -0.001561 0.000164 0.000673 11 C 0.419664 0.388351 -0.048731 -0.045912 12 C -0.046780 -0.048962 0.387106 0.419714 13 H 0.445825 -0.021097 0.001888 -0.002316 14 H -0.021097 0.469709 -0.002184 0.001838 15 H 0.001888 -0.002184 0.470807 -0.021266 16 H -0.002316 0.001838 -0.021266 0.447798 Mulliken atomic charges: 1 1 C -0.240749 2 C -0.491633 3 H 0.225472 4 H 0.229809 5 H 0.270633 6 C -0.242896 7 C -0.483671 8 H 0.225778 9 H 0.226269 10 H 0.263834 11 C -0.491659 12 C -0.500090 13 H 0.289531 14 H 0.213281 15 H 0.213202 16 H 0.292889 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015277 2 C 0.008809 6 C -0.017117 7 C 0.006432 11 C 0.011153 12 C 0.006001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.552984 2 C -0.882765 3 H 0.572945 4 H 0.591125 5 H 0.321079 6 C -0.557715 7 C -0.887234 8 H 0.574087 9 H 0.591465 10 H 0.315901 11 C -0.869055 12 C -0.871746 13 H 0.295266 14 H 0.530437 15 H 0.533084 16 H 0.296109 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019962 2 C 0.029439 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.016372 7 C 0.020132 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.043352 12 C -0.042553 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): = 568.0471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3258 Y= 0.0314 Z= 0.2408 Tot= 0.4064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9407 YY= -35.1678 ZZ= -41.9664 XY= -0.3352 XZ= -6.0215 YZ= -0.2414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2490 YY= 4.5238 ZZ= -2.2748 XY= -0.3352 XZ= -6.0215 YZ= -0.2414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5298 YYY= 0.0730 ZZZ= 0.1711 XYY= -1.3227 XXY= 0.1478 XXZ= 0.6831 XZZ= 1.0990 YZZ= 0.0440 YYZ= 0.1928 XYZ= -0.0343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.8337 YYYY= -286.4188 ZZZZ= -95.5439 XXXY= -0.7753 XXXZ= -29.8060 YYYX= -1.5111 YYYZ= -1.1735 ZZZX= -11.0542 ZZZY= -0.4064 XXYY= -113.7843 XXZZ= -83.1076 YYZZ= -70.9612 XXYZ= -0.4606 YYXZ= -7.4980 ZZXY= -0.1453 N-N= 2.350530378405D+02 E-N=-1.008369549872D+03 KE= 2.318004613368D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.784 -0.818 72.849 -12.418 -0.583 35.342 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 0.058840517 0.029613501 0.040100370 2 6 0.032194303 0.057516010 -0.009227189 3 1 0.005221894 -0.001584308 -0.019151834 4 1 -0.016706309 -0.004150889 0.000048550 5 1 0.012435760 0.039589419 0.025709565 6 6 -0.068190101 0.020800059 0.029850308 7 6 -0.039403052 0.048689294 -0.015795838 8 1 -0.002228763 -0.002077906 -0.019557321 9 1 0.017078042 -0.002059935 0.002355545 10 1 -0.021432605 0.034177078 0.023172638 11 6 -0.024590081 -0.064261377 -0.006188223 12 6 0.034754178 -0.060937868 -0.006388942 13 1 0.024736030 -0.045357595 -0.032150556 14 1 0.011152534 0.001381257 0.011313480 15 1 -0.012182404 0.000175997 0.009932128 16 1 -0.011679943 -0.051512739 -0.034022681 ------------------------------------------------------------------- Cartesian Forces: Max 0.068190101 RMS 0.030394300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078954721 RMS 0.012797967 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 --- -0.00362 0.00186 0.01056 0.01260 0.01442 Eigenvalues --- 0.01529 0.01789 0.02065 0.02138 0.02304 Eigenvalues --- 0.02442 0.02633 0.03008 0.03449 0.03819 Eigenvalues --- 0.04048 0.04357 0.04901 0.05183 0.06373 Eigenvalues --- 0.08129 0.08571 0.09254 0.09329 0.10551 Eigenvalues --- 0.12300 0.13008 0.14198 0.25177 0.27568 Eigenvalues --- 0.28340 0.29224 0.33987 0.34058 0.34150 Eigenvalues --- 0.34302 0.34556 0.34583 0.47720 0.54472 Eigenvalues --- 0.56498 0.70385 Eigenvectors required to have negative eigenvalues: R15 R7 D43 D41 A24 1 -0.34973 -0.32526 -0.23630 0.22522 0.22143 A28 D23 A37 A12 D42 1 0.21900 -0.20491 0.20323 0.19855 -0.19648 RFO step: Lambda0=1.499142971D-02 Lambda=-8.35153002D-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)= 0.02396953 RMS(Int)= 0.00085764 Iteration 2 RMS(Cart)= 0.00060599 RMS(Int)= 0.00049296 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00049296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00808 0.00000 0.01142 0.01071 2.51633 R2 2.07542 -0.01612 0.00000 -0.01391 -0.01391 2.06151 R3 2.56096 0.07895 0.00000 0.02832 0.02827 2.58923 R4 4.10905 0.02379 0.00000 0.08167 0.08179 4.19084 R5 2.07542 -0.01693 0.00000 -0.01417 -0.01417 2.06126 R6 2.07542 -0.01860 0.00000 -0.02201 -0.02171 2.05371 R7 4.03569 0.02840 0.00000 -0.02726 -0.02731 4.00838 R8 3.24808 0.02965 0.00000 0.09867 0.09888 3.34696 R9 3.35453 0.03846 0.00000 0.10258 0.10237 3.45691 R10 2.50562 0.00754 0.00000 0.01139 0.01062 2.51624 R11 2.07542 -0.01606 0.00000 -0.01386 -0.01386 2.06156 R12 4.08893 0.02407 0.00000 0.08634 0.08645 4.17538 R13 2.07542 -0.01699 0.00000 -0.01414 -0.01414 2.06128 R14 2.07542 -0.01912 0.00000 -0.02253 -0.02207 2.05335 R15 4.07888 0.02709 0.00000 -0.03995 -0.04013 4.03875 R16 3.32912 0.02782 0.00000 0.09542 0.09570 3.42482 R17 3.40614 0.03624 0.00000 0.10636 0.10614 3.51228 R18 2.50562 0.02453 0.00000 0.01439 0.01444 2.52006 R19 2.07542 -0.02373 0.00000 -0.02720 -0.02669 2.04873 R20 2.07542 -0.01540 0.00000 -0.01412 -0.01412 2.06130 R21 2.07542 -0.01517 0.00000 -0.01399 -0.01399 2.06144 R22 2.07542 -0.02290 0.00000 -0.02660 -0.02615 2.04927 A1 2.14183 -0.00985 0.00000 -0.01120 -0.01138 2.13045 A2 2.14180 -0.00020 0.00000 -0.00547 -0.00568 2.13612 A3 1.99956 0.01005 0.00000 0.01666 0.01667 2.01623 A4 1.95936 -0.00087 0.00000 -0.02998 -0.02966 1.92969 A5 1.85796 -0.01078 0.00000 -0.01360 -0.01411 1.84385 A6 2.14180 0.00183 0.00000 -0.00095 -0.00116 2.14064 A7 2.14183 -0.00094 0.00000 0.00333 0.00260 2.14443 A8 1.78141 -0.00723 0.00000 -0.00107 -0.00103 1.78038 A9 1.99956 -0.00089 0.00000 -0.00238 -0.00241 1.99714 A10 1.90887 0.00056 0.00000 -0.01445 -0.01477 1.89410 A11 1.62943 0.00639 0.00000 -0.01664 -0.01621 1.61322 A12 1.50843 -0.00505 0.00000 0.06054 0.06018 1.56861 A13 2.14180 0.00021 0.00000 -0.00515 -0.00540 2.13640 A14 1.99956 0.00964 0.00000 0.01656 0.01657 2.01613 A15 1.82372 -0.00987 0.00000 -0.00607 -0.00663 1.81709 A16 2.14183 -0.00985 0.00000 -0.01141 -0.01160 2.13023 A17 1.95878 -0.00056 0.00000 -0.03649 -0.03611 1.92267 A18 2.14180 0.00188 0.00000 -0.00112 -0.00142 2.14038 A19 2.14183 -0.00125 0.00000 0.00382 0.00297 2.14480 A20 1.75901 -0.00647 0.00000 0.00247 0.00254 1.76154 A21 1.99956 -0.00063 0.00000 -0.00270 -0.00262 1.99693 A22 1.92792 0.00008 0.00000 -0.02311 -0.02354 1.90438 A23 1.67041 0.00532 0.00000 -0.02741 -0.02689 1.64353 A24 1.51289 -0.00540 0.00000 0.06912 0.06874 1.58163 A25 1.92196 0.00572 0.00000 0.00179 0.00150 1.92346 A26 1.78298 -0.00292 0.00000 -0.01013 -0.01068 1.77230 A27 1.72126 0.00935 0.00000 -0.00547 -0.00482 1.71644 A28 1.47741 -0.00834 0.00000 0.06347 0.06313 1.54054 A29 1.50193 0.00073 0.00000 -0.01044 -0.01071 1.49122 A30 2.14180 0.00314 0.00000 0.00245 0.00051 2.14230 A31 2.14183 -0.00388 0.00000 -0.00765 -0.00751 2.13433 A32 1.99956 0.00073 0.00000 0.00521 0.00579 2.00534 A33 1.91437 0.00582 0.00000 0.00528 0.00511 1.91948 A34 1.80851 -0.00308 0.00000 -0.01385 -0.01446 1.79406 A35 1.72845 0.00951 0.00000 0.00064 0.00103 1.72948 A36 1.51188 0.00069 0.00000 -0.01539 -0.01556 1.49632 A37 1.45974 -0.00831 0.00000 0.05761 0.05739 1.51713 A38 2.14180 -0.00392 0.00000 -0.00789 -0.00768 2.13412 A39 2.14183 0.00305 0.00000 0.00333 0.00152 2.14336 A40 1.99956 0.00087 0.00000 0.00456 0.00516 2.00471 A41 1.91411 0.00620 0.00000 -0.05496 -0.05495 1.85916 A42 1.90541 0.00615 0.00000 -0.04926 -0.04937 1.85604 D1 0.00000 0.00235 0.00000 -0.00468 -0.00458 -0.00459 D2 -3.14159 0.00104 0.00000 0.04505 0.04543 -3.09616 D3 2.14175 -0.00217 0.00000 -0.02597 -0.02629 2.11546 D4 -3.14157 0.00622 0.00000 0.02666 0.02672 -3.11486 D5 0.00003 0.00491 0.00000 0.07639 0.07673 0.07675 D6 -0.99982 0.00170 0.00000 0.00537 0.00501 -0.99481 D7 0.00000 0.00043 0.00000 -0.00181 -0.00182 -0.00182 D8 -3.14157 -0.00335 0.00000 -0.03225 -0.03267 3.10895 D9 0.99110 -0.00145 0.00000 0.00787 0.00747 0.99856 D10 -3.14157 0.00401 0.00000 0.02718 0.02758 -3.11400 D11 0.00004 0.00023 0.00000 -0.00326 -0.00327 -0.00323 D12 -2.15047 0.00213 0.00000 0.03686 0.03686 -2.11361 D13 -0.96506 0.00148 0.00000 -0.01059 -0.01019 -0.97525 D14 2.17655 -0.00229 0.00000 -0.04103 -0.04104 2.13551 D15 0.02604 -0.00039 0.00000 -0.00091 -0.00091 0.02513 D16 2.97748 0.00387 0.00000 0.03402 0.03398 3.01145 D17 0.77648 -0.00052 0.00000 0.04262 0.04185 0.81833 D18 0.82604 0.00128 0.00000 0.00378 0.00409 0.83013 D19 3.14094 -0.00197 0.00000 -0.01242 -0.01227 3.12867 D20 3.11899 -0.00090 0.00000 -0.00666 -0.00656 3.11243 D21 -0.84929 -0.00416 0.00000 -0.02287 -0.02292 -0.87221 D22 -3.14157 -0.00613 0.00000 -0.02828 -0.02835 3.11327 D23 0.00003 -0.00470 0.00000 -0.08044 -0.08080 -0.08077 D24 0.99406 -0.00169 0.00000 0.00150 0.00197 0.99602 D25 0.00000 -0.00204 0.00000 0.00463 0.00450 0.00450 D26 -3.14159 -0.00062 0.00000 -0.04753 -0.04795 3.09365 D27 -2.14756 0.00239 0.00000 0.03441 0.03482 -2.11274 D28 -0.83525 0.00075 0.00000 -0.04015 -0.03959 -0.87484 D29 -3.01196 -0.00415 0.00000 -0.03468 -0.03466 -3.04662 D30 -0.87481 -0.00097 0.00000 -0.00399 -0.00444 -0.87925 D31 3.10639 0.00227 0.00000 0.01127 0.01106 3.11745 D32 3.11902 0.00098 0.00000 0.00912 0.00891 3.12792 D33 0.81703 0.00422 0.00000 0.02438 0.02441 0.84143 D34 0.02932 0.00003 0.00000 -0.00030 -0.00027 0.02906 D35 -0.49457 0.00829 0.00000 0.00149 0.00242 -0.49215 D36 -2.09662 0.00200 0.00000 0.02099 0.02174 -2.07488 D37 1.04498 0.00483 0.00000 0.07129 0.07221 1.11718 D38 0.54047 -0.00805 0.00000 -0.00190 -0.00288 0.53759 D39 0.01657 0.00021 0.00000 -0.00011 -0.00019 0.01638 D40 -1.58548 -0.00608 0.00000 0.01940 0.01913 -1.56635 D41 1.55612 -0.00325 0.00000 0.06970 0.06959 1.62571 D42 -1.01562 -0.00450 0.00000 -0.07471 -0.07560 -1.09122 D43 -1.53952 0.00376 0.00000 -0.07292 -0.07291 -1.61242 D44 -3.14157 -0.00253 0.00000 -0.05342 -0.05359 3.08803 D45 0.00003 0.00030 0.00000 -0.00311 -0.00312 -0.00310 D46 2.12594 -0.00177 0.00000 -0.01918 -0.01991 2.10603 D47 1.60205 0.00649 0.00000 -0.01739 -0.01722 1.58483 D48 0.00000 0.00020 0.00000 0.00212 0.00210 0.00209 D49 -3.14159 0.00303 0.00000 0.05242 0.05256 -3.08903 D50 -0.70191 0.00039 0.00000 0.03085 0.02937 -0.67254 D51 0.98795 0.00615 0.00000 0.06465 0.06408 1.05203 D52 -2.15362 0.00362 0.00000 0.01328 0.01219 -2.14143 D53 0.72951 -0.00035 0.00000 -0.02817 -0.02702 0.70250 D54 -0.95767 -0.00628 0.00000 -0.06531 -0.06488 -1.02255 D55 2.18393 -0.00366 0.00000 -0.01877 -0.01786 2.16607 Item Value Threshold Converged? Maximum Force 0.078955 0.000015 NO RMS Force 0.012798 0.000010 NO Maximum Displacement 0.113670 0.000060 NO RMS Displacement 0.023984 0.000040 NO Predicted change in Energy=-2.150897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238487 -0.332801 0.042895 2 6 0 -1.450822 -0.285702 -1.029708 3 1 0 -1.837229 -0.317705 1.057209 4 1 0 -0.363989 -0.225334 -0.959499 5 1 0 -1.837810 -0.258538 -2.044883 6 6 0 -3.601235 -0.439455 -0.051323 7 6 0 -4.232945 -0.501391 -1.221836 8 1 0 -4.134584 -0.500695 0.898371 9 1 0 -5.315184 -0.612237 -1.301065 10 1 0 -3.721038 -0.398445 -2.174736 11 6 0 -3.288724 -2.204633 -2.102234 12 6 0 -1.962520 -2.083556 -2.032274 13 1 0 -3.917353 -2.286039 -1.222711 14 1 0 -3.817562 -2.280161 -3.053263 15 1 0 -1.332753 -2.051375 -2.922410 16 1 0 -1.423923 -2.055556 -1.091470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331582 0.000000 3 H 1.090903 2.122629 0.000000 4 H 2.128400 1.090770 2.499216 0.000000 5 H 2.127175 1.086775 3.102656 1.830658 0.000000 6 C 1.370159 2.367521 2.086956 3.369035 2.667711 7 C 2.367664 2.797078 3.311683 3.887653 2.544219 8 H 2.086915 3.311539 2.310099 4.212469 3.741197 9 H 3.369033 3.887616 4.212408 4.978021 3.573583 10 H 2.668362 2.545129 3.741754 3.574430 1.892877 11 C 3.034523 2.865396 3.955934 3.711811 2.428111 12 C 2.729033 2.121144 3.560734 2.675655 1.829317 13 H 2.869754 3.181568 3.660504 4.116088 3.018480 14 H 3.983953 3.697851 4.966783 4.531371 3.003865 15 H 3.544980 2.591113 4.370066 2.850605 2.058980 16 H 2.217698 1.771136 2.794239 2.119101 2.075951 6 7 8 9 10 6 C 0.000000 7 C 1.331538 0.000000 8 H 1.090931 2.122488 0.000000 9 H 2.128222 1.090782 2.498755 0.000000 10 H 2.127186 1.086584 3.102493 1.830385 0.000000 11 C 2.723922 2.137214 3.552818 2.698913 1.858619 12 C 3.051659 2.883554 3.976429 3.733604 2.439729 13 H 2.209514 1.812338 2.780941 2.182129 2.123182 14 H 3.527980 2.586637 4.345390 2.845178 2.078937 15 H 3.998430 3.702096 4.985302 4.534273 2.999183 16 H 2.904200 3.212947 3.704692 4.155600 3.032527 11 12 13 14 15 11 C 0.000000 12 C 1.333556 0.000000 13 H 1.084141 2.125503 0.000000 14 H 1.090793 2.126559 1.833279 0.000000 15 H 2.126500 1.090865 3.102290 2.498748 0.000000 16 H 2.126347 1.084427 2.507497 3.102997 1.833214 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 1.225158 0.731533 -0.225239 2 6 0 0.317985 1.409362 0.475258 3 1 0 1.955252 1.230822 -0.863785 4 1 0 0.253083 2.498036 0.456392 5 1 0 -0.388425 0.928589 1.146764 6 6 0 1.282448 -0.637424 -0.221617 7 6 0 0.436399 -1.385194 0.484098 8 1 0 2.049839 -1.077337 -0.860145 9 1 0 0.462182 -2.475574 0.469537 10 1 0 -0.304311 -0.962388 1.157336 11 6 0 -1.439280 -0.719102 -0.294257 12 6 0 -1.500914 0.612820 -0.270647 13 1 0 -0.724621 -1.262389 -0.902091 14 1 0 -2.140189 -1.344747 0.259932 15 1 0 -2.254635 1.150957 0.305806 16 1 0 -0.838951 1.242063 -0.855318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7245997 3.9591301 2.4654745 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.7892418895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.501548133 A.U. after 13 cycles Convg = 0.8522D-08 -V/T = 1.9988 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 0.039994821 0.026127124 0.030740893 2 6 0.025036359 0.052205595 -0.005629561 3 1 0.004047466 -0.001525074 -0.014018865 4 1 -0.012010416 -0.003140239 0.000818093 5 1 0.009214100 0.034172656 0.018867059 6 6 -0.047776447 0.019831958 0.023644461 7 6 -0.031924911 0.044772072 -0.011053098 8 1 -0.001764550 -0.001876637 -0.014343573 9 1 0.012208344 -0.001566623 0.002481383 10 1 -0.016449598 0.029855247 0.016807239 11 6 -0.014386646 -0.058109475 -0.006347905 12 6 0.023872324 -0.056549097 -0.006983989 13 1 0.018934477 -0.040576640 -0.023991905 14 1 0.008365501 0.001405983 0.007841532 15 1 -0.009162286 0.000546437 0.006818042 16 1 -0.008198539 -0.045573288 -0.025649804 ------------------------------------------------------------------- Cartesian Forces: Max 0.058109475 RMS 0.024946766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056236868 RMS 0.010115280 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 --- -0.00692 0.00186 0.01056 0.01260 0.01450 Eigenvalues --- 0.01529 0.01789 0.02081 0.02139 0.02305 Eigenvalues --- 0.02448 0.02632 0.03018 0.03448 0.03823 Eigenvalues --- 0.04034 0.04353 0.04899 0.05182 0.06365 Eigenvalues --- 0.08123 0.08564 0.09248 0.09322 0.10548 Eigenvalues --- 0.12288 0.12996 0.14191 0.25135 0.27517 Eigenvalues --- 0.28310 0.29219 0.33988 0.34058 0.34150 Eigenvalues --- 0.34305 0.34555 0.34586 0.47714 0.54457 Eigenvalues --- 0.56440 0.70281 Eigenvectors required to have negative eigenvalues: R15 R7 D43 D41 A24 1 -0.34727 -0.32654 -0.23334 0.22596 0.22368 A28 D23 A12 A37 D42 1 0.21642 -0.20699 0.20480 0.20306 -0.19934 RFO step: Lambda0=1.011353065D-02 Lambda=-6.80597155D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.02231318 RMS(Int)= 0.00071388 Iteration 2 RMS(Cart)= 0.00050844 RMS(Int)= 0.00040951 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00040951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51633 0.00618 0.00000 0.00954 0.00893 2.52526 R2 2.06151 -0.01157 0.00000 -0.01049 -0.01049 2.05101 R3 2.58923 0.05624 0.00000 0.02159 0.02162 2.61084 R4 4.19084 0.02162 0.00000 0.08682 0.08693 4.27777 R5 2.06126 -0.01209 0.00000 -0.01076 -0.01076 2.05049 R6 2.05371 -0.01340 0.00000 -0.01677 -0.01650 2.03721 R7 4.00838 0.02651 0.00000 -0.00969 -0.00979 3.99859 R8 3.34696 0.02637 0.00000 0.10621 0.10645 3.45342 R9 3.45691 0.03355 0.00000 0.11320 0.11302 3.56993 R10 2.51624 0.00590 0.00000 0.00966 0.00902 2.52527 R11 2.06156 -0.01152 0.00000 -0.01046 -0.01046 2.05110 R12 4.17538 0.02171 0.00000 0.08904 0.08916 4.26454 R13 2.06128 -0.01213 0.00000 -0.01075 -0.01075 2.05053 R14 2.05335 -0.01377 0.00000 -0.01680 -0.01643 2.03692 R15 4.03875 0.02534 0.00000 -0.02037 -0.02053 4.01822 R16 3.42482 0.02474 0.00000 0.10310 0.10337 3.52820 R17 3.51228 0.03163 0.00000 0.11539 0.11519 3.62747 R18 2.52006 0.01700 0.00000 0.01185 0.01183 2.53188 R19 2.04873 -0.01710 0.00000 -0.01969 -0.01932 2.02941 R20 2.06130 -0.01099 0.00000 -0.01076 -0.01076 2.05054 R21 2.06144 -0.01084 0.00000 -0.01071 -0.01071 2.05072 R22 2.04927 -0.01655 0.00000 -0.01956 -0.01923 2.03004 A1 2.13045 -0.00754 0.00000 -0.00997 -0.01010 2.12035 A2 2.13612 0.00024 0.00000 -0.00468 -0.00482 2.13130 A3 2.01623 0.00723 0.00000 0.01398 0.01395 2.03018 A4 1.92969 -0.00084 0.00000 -0.02830 -0.02804 1.90165 A5 1.84385 -0.00808 0.00000 -0.01219 -0.01258 1.83127 A6 2.14064 0.00108 0.00000 -0.00214 -0.00235 2.13829 A7 2.14443 -0.00066 0.00000 0.00087 0.00022 2.14465 A8 1.78038 -0.00547 0.00000 -0.00229 -0.00231 1.77807 A9 1.99714 -0.00040 0.00000 -0.00059 -0.00063 1.99651 A10 1.89410 0.00030 0.00000 -0.01337 -0.01363 1.88047 A11 1.61322 0.00473 0.00000 -0.01449 -0.01412 1.59911 A12 1.56861 -0.00363 0.00000 0.05679 0.05656 1.62516 A13 2.13640 0.00050 0.00000 -0.00451 -0.00469 2.13171 A14 2.01613 0.00696 0.00000 0.01387 0.01384 2.02997 A15 1.81709 -0.00739 0.00000 -0.00698 -0.00740 1.80969 A16 2.13023 -0.00754 0.00000 -0.01009 -0.01022 2.12001 A17 1.92267 -0.00065 0.00000 -0.03294 -0.03262 1.89005 A18 2.14038 0.00110 0.00000 -0.00241 -0.00268 2.13770 A19 2.14480 -0.00089 0.00000 0.00108 0.00033 2.14514 A20 1.76154 -0.00490 0.00000 0.00044 0.00043 1.76197 A21 1.99693 -0.00018 0.00000 -0.00073 -0.00072 1.99621 A22 1.90438 -0.00004 0.00000 -0.01956 -0.01989 1.88449 A23 1.64353 0.00392 0.00000 -0.02168 -0.02126 1.62227 A24 1.58163 -0.00382 0.00000 0.06348 0.06322 1.64485 A25 1.92346 0.00385 0.00000 0.00024 0.00002 1.92348 A26 1.77230 -0.00216 0.00000 -0.01054 -0.01102 1.76128 A27 1.71644 0.00693 0.00000 -0.00469 -0.00412 1.71232 A28 1.54054 -0.00644 0.00000 0.05656 0.05631 1.59685 A29 1.49122 0.00080 0.00000 -0.00892 -0.00916 1.48207 A30 2.14230 0.00178 0.00000 -0.00069 -0.00232 2.13999 A31 2.13433 -0.00278 0.00000 -0.00657 -0.00644 2.12788 A32 2.00534 0.00090 0.00000 0.00506 0.00554 2.01088 A33 1.91948 0.00395 0.00000 0.00264 0.00252 1.92199 A34 1.79406 -0.00231 0.00000 -0.01307 -0.01359 1.78046 A35 1.72948 0.00703 0.00000 -0.00029 0.00009 1.72956 A36 1.49632 0.00081 0.00000 -0.01258 -0.01274 1.48358 A37 1.51713 -0.00645 0.00000 0.05212 0.05197 1.56910 A38 2.13412 -0.00280 0.00000 -0.00655 -0.00639 2.12773 A39 2.14336 0.00171 0.00000 -0.00007 -0.00160 2.14175 A40 2.00471 0.00100 0.00000 0.00478 0.00530 2.01001 A41 1.85916 0.00450 0.00000 -0.05070 -0.05074 1.80842 A42 1.85604 0.00453 0.00000 -0.04676 -0.04686 1.80918 D1 -0.00459 0.00181 0.00000 -0.00480 -0.00472 -0.00930 D2 -3.09616 0.00110 0.00000 0.04306 0.04332 -3.05284 D3 2.11546 -0.00192 0.00000 -0.02624 -0.02651 2.08896 D4 -3.11486 0.00462 0.00000 0.02203 0.02210 -3.09276 D5 0.07675 0.00391 0.00000 0.06989 0.07013 0.14689 D6 -0.99481 0.00089 0.00000 0.00059 0.00031 -0.99450 D7 -0.00182 0.00033 0.00000 -0.00085 -0.00085 -0.00267 D8 3.10895 -0.00271 0.00000 -0.02760 -0.02793 3.08102 D9 0.99856 -0.00070 0.00000 0.01049 0.01014 1.00870 D10 -3.11400 0.00321 0.00000 0.02472 0.02504 -3.08895 D11 -0.00323 0.00017 0.00000 -0.00202 -0.00203 -0.00526 D12 -2.11361 0.00218 0.00000 0.03606 0.03603 -2.07758 D13 -0.97525 0.00072 0.00000 -0.01163 -0.01129 -0.98654 D14 2.13551 -0.00232 0.00000 -0.03838 -0.03836 2.09715 D15 0.02513 -0.00031 0.00000 -0.00029 -0.00030 0.02483 D16 3.01145 0.00312 0.00000 0.02873 0.02875 3.04020 D17 0.81833 0.00009 0.00000 0.03695 0.03635 0.85468 D18 0.83013 0.00082 0.00000 0.00465 0.00490 0.83503 D19 3.12867 -0.00176 0.00000 -0.01079 -0.01063 3.11804 D20 3.11243 -0.00114 0.00000 -0.00697 -0.00690 3.10553 D21 -0.87221 -0.00372 0.00000 -0.02241 -0.02242 -0.89464 D22 3.11327 -0.00455 0.00000 -0.02294 -0.02301 3.09026 D23 -0.08077 -0.00381 0.00000 -0.07352 -0.07378 -0.15455 D24 0.99602 -0.00093 0.00000 0.00433 0.00469 1.00071 D25 0.00450 -0.00157 0.00000 0.00512 0.00502 0.00952 D26 3.09365 -0.00083 0.00000 -0.04546 -0.04575 3.04790 D27 -2.11274 0.00205 0.00000 0.03239 0.03272 -2.08002 D28 -0.87484 0.00013 0.00000 -0.03606 -0.03560 -0.91044 D29 -3.04662 -0.00331 0.00000 -0.03009 -0.03014 -3.07676 D30 -0.87925 -0.00056 0.00000 -0.00602 -0.00636 -0.88561 D31 3.11745 0.00198 0.00000 0.00885 0.00865 3.12610 D32 3.12792 0.00118 0.00000 0.00731 0.00718 3.13510 D33 0.84143 0.00372 0.00000 0.02219 0.02219 0.86362 D34 0.02906 -0.00001 0.00000 0.00044 0.00047 0.02953 D35 -0.49215 0.00673 0.00000 0.00546 0.00620 -0.48594 D36 -2.07488 0.00177 0.00000 0.02177 0.02236 -2.05252 D37 1.11718 0.00386 0.00000 0.06801 0.06865 1.18583 D38 0.53759 -0.00656 0.00000 -0.00473 -0.00550 0.53209 D39 0.01638 0.00018 0.00000 0.00029 0.00023 0.01661 D40 -1.56635 -0.00478 0.00000 0.01660 0.01639 -1.54996 D41 1.62571 -0.00269 0.00000 0.06284 0.06268 1.68839 D42 -1.09122 -0.00366 0.00000 -0.06959 -0.07019 -1.16141 D43 -1.61242 0.00307 0.00000 -0.06457 -0.06446 -1.67689 D44 3.08803 -0.00188 0.00000 -0.04826 -0.04830 3.03972 D45 -0.00310 0.00020 0.00000 -0.00202 -0.00202 -0.00511 D46 2.10603 -0.00163 0.00000 -0.01928 -0.01985 2.08618 D47 1.58483 0.00511 0.00000 -0.01426 -0.01413 1.57070 D48 0.00209 0.00015 0.00000 0.00205 0.00204 0.00413 D49 -3.08903 0.00224 0.00000 0.04828 0.04832 -3.04071 D50 -0.67254 0.00104 0.00000 0.02736 0.02618 -0.64635 D51 1.05203 0.00526 0.00000 0.05827 0.05765 1.10968 D52 -2.14143 0.00325 0.00000 0.01106 0.01010 -2.13134 D53 0.70250 -0.00114 0.00000 -0.02558 -0.02459 0.67791 D54 -1.02255 -0.00543 0.00000 -0.05879 -0.05825 -1.08081 D55 2.16607 -0.00339 0.00000 -0.01542 -0.01455 2.15151 Item Value Threshold Converged? Maximum Force 0.056237 0.000015 NO RMS Force 0.010115 0.000010 NO Maximum Displacement 0.111322 0.000060 NO RMS Displacement 0.022340 0.000040 NO Predicted change in Energy=-1.915717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232809 -0.319727 0.041211 2 6 0 -1.446035 -0.281889 -1.038270 3 1 0 -1.818998 -0.319553 1.044577 4 1 0 -0.363881 -0.240827 -0.970127 5 1 0 -1.832335 -0.200924 -2.041463 6 6 0 -3.606733 -0.428958 -0.054778 7 6 0 -4.233585 -0.500473 -1.232774 8 1 0 -4.149460 -0.509969 0.881691 9 1 0 -5.307453 -0.633094 -1.314316 10 1 0 -3.732539 -0.339536 -2.173466 11 6 0 -3.295028 -2.206585 -2.086971 12 6 0 -1.962542 -2.085397 -2.016981 13 1 0 -3.910623 -2.339302 -1.217068 14 1 0 -3.815904 -2.273773 -3.036504 15 1 0 -1.342702 -2.045021 -2.906823 16 1 0 -1.425530 -2.108596 -1.086876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336310 0.000000 3 H 1.085349 2.116311 0.000000 4 H 2.126481 1.085075 2.486483 0.000000 5 H 2.124152 1.078044 3.088348 1.818161 0.000000 6 C 1.381598 2.378551 2.101558 3.374811 2.673463 7 C 2.378826 2.802864 3.324047 3.887288 2.551413 8 H 2.101464 3.323669 2.343895 4.222828 3.742914 9 H 3.374773 3.887171 4.222796 4.971041 3.576586 10 H 2.674767 2.553448 3.744040 3.578495 1.909821 11 C 3.036067 2.867578 3.942861 3.701779 2.482784 12 C 2.725214 2.115963 3.537224 2.655948 1.889124 13 H 2.911531 3.215449 3.683656 4.128433 3.093795 14 H 3.974521 3.684674 4.945891 4.507688 3.036668 15 H 3.529849 2.571149 4.337933 2.822056 2.095061 16 H 2.263699 1.827469 2.810442 2.151579 2.171621 6 7 8 9 10 6 C 0.000000 7 C 1.336313 0.000000 8 H 1.085398 2.116159 0.000000 9 H 2.126160 1.085095 2.485669 0.000000 10 H 2.124303 1.077891 3.088179 1.817875 0.000000 11 C 2.717891 2.126349 3.524417 2.668844 1.919575 12 C 3.049163 2.878298 3.958142 3.713671 2.491066 13 H 2.256697 1.867041 2.794332 2.207202 2.223842 14 H 3.512518 2.563687 4.309816 2.807575 2.119683 15 H 3.983925 3.680390 4.958539 4.499875 3.026188 16 H 2.940078 3.239216 3.721647 4.159106 3.103634 11 12 13 14 15 11 C 0.000000 12 C 1.339815 0.000000 13 H 1.073920 2.121167 0.000000 14 H 1.085099 2.123644 1.823078 0.000000 15 H 2.123637 1.085196 3.088056 2.487142 0.000000 16 H 2.122455 1.074251 2.499172 3.089049 1.822940 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 1.235606 0.723146 -0.228957 2 6 0 0.332706 1.410191 0.477065 3 1 0 1.945782 1.222895 -0.880020 4 1 0 0.267538 2.492806 0.444147 5 1 0 -0.329564 0.945786 1.189739 6 6 0 1.274944 -0.657886 -0.224898 7 6 0 0.414631 -1.391457 0.487470 8 1 0 2.009201 -1.120139 -0.877031 9 1 0 0.410475 -2.476159 0.458574 10 1 0 -0.266687 -0.962943 1.204429 11 6 0 -1.441675 -0.707211 -0.291824 12 6 0 -1.487773 0.631620 -0.269248 13 1 0 -0.781282 -1.252765 -0.939555 14 1 0 -2.139120 -1.314918 0.275364 15 1 0 -2.222436 1.170421 0.320340 16 1 0 -0.864543 1.244597 -0.893635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6807085 3.9675165 2.4682891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3669409197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.520933267 A.U. after 12 cycles Convg = 0.6879D-08 -V/T = 1.9991 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 0.025562153 0.022793961 0.023774404 2 6 0.019386461 0.045504724 -0.003999388 3 1 0.003135817 -0.001543070 -0.009876316 4 1 -0.008259181 -0.002380533 0.001262370 5 1 0.006445707 0.029703232 0.012958631 6 6 -0.032079450 0.018593224 0.019103445 7 6 -0.025524442 0.039237270 -0.008486903 8 1 -0.001427442 -0.001805138 -0.010141231 9 1 0.008335816 -0.001230736 0.002402632 10 1 -0.012275574 0.026338928 0.011385673 11 6 -0.008056901 -0.050065224 -0.005730700 12 6 0.016410378 -0.049704682 -0.006579876 13 1 0.013982691 -0.036899387 -0.017138664 14 1 0.006000183 0.001417940 0.005157844 15 1 -0.006618754 0.000866146 0.004438787 16 1 -0.005017462 -0.040826657 -0.018530708 ------------------------------------------------------------------- Cartesian Forces: Max 0.050065224 RMS 0.020433843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039101930 RMS 0.007983257 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 --- -0.01159 0.00186 0.01054 0.01259 0.01460 Eigenvalues --- 0.01528 0.01787 0.02098 0.02144 0.02305 Eigenvalues --- 0.02455 0.02629 0.03024 0.03445 0.03763 Eigenvalues --- 0.04062 0.04346 0.04893 0.05178 0.06345 Eigenvalues --- 0.08108 0.08545 0.09234 0.09306 0.10537 Eigenvalues --- 0.12259 0.12963 0.14170 0.25021 0.27383 Eigenvalues --- 0.28224 0.29163 0.33990 0.34056 0.34149 Eigenvalues --- 0.34308 0.34552 0.34589 0.47669 0.54419 Eigenvalues --- 0.56337 0.70135 Eigenvectors required to have negative eigenvalues: R15 R7 D43 A24 D41 1 -0.33870 -0.32198 -0.22968 0.22644 0.22521 A12 A28 D23 D37 A37 1 0.21298 0.21260 -0.20856 0.20319 0.20292 RFO step: Lambda0=3.518742069D-03 Lambda=-5.50137684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01977702 RMS(Int)= 0.00042939 Iteration 2 RMS(Cart)= 0.00031446 RMS(Int)= 0.00023238 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00023238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52526 0.00546 0.00000 0.00720 0.00684 2.53210 R2 2.05101 -0.00793 0.00000 -0.00775 -0.00775 2.04326 R3 2.61084 0.03910 0.00000 0.02082 0.02090 2.63174 R4 4.27777 0.01932 0.00000 0.09373 0.09380 4.37157 R5 2.05049 -0.00825 0.00000 -0.00792 -0.00792 2.04257 R6 2.03721 -0.00907 0.00000 -0.01151 -0.01144 2.02577 R7 3.99859 0.02339 0.00000 0.03097 0.03096 4.02955 R8 3.45342 0.02318 0.00000 0.11619 0.11638 3.56979 R9 3.56993 0.02890 0.00000 0.12673 0.12662 3.69654 R10 2.52527 0.00537 0.00000 0.00753 0.00715 2.53242 R11 2.05110 -0.00790 0.00000 -0.00773 -0.00773 2.04338 R12 4.26454 0.01928 0.00000 0.09359 0.09367 4.35821 R13 2.05053 -0.00828 0.00000 -0.00793 -0.00793 2.04261 R14 2.03692 -0.00934 0.00000 -0.01127 -0.01115 2.02576 R15 4.01822 0.02234 0.00000 0.02330 0.02327 4.04148 R16 3.52820 0.02174 0.00000 0.11152 0.11171 3.63990 R17 3.62747 0.02726 0.00000 0.12516 0.12505 3.75252 R18 2.53188 0.01225 0.00000 0.00753 0.00745 2.53933 R19 2.02941 -0.01155 0.00000 -0.01258 -0.01244 2.01697 R20 2.05054 -0.00748 0.00000 -0.00773 -0.00773 2.04281 R21 2.05072 -0.00739 0.00000 -0.00776 -0.00776 2.04297 R22 2.03004 -0.01121 0.00000 -0.01291 -0.01278 2.01726 A1 2.12035 -0.00554 0.00000 -0.00926 -0.00929 2.11106 A2 2.13130 0.00046 0.00000 -0.00162 -0.00168 2.12962 A3 2.03018 0.00498 0.00000 0.01001 0.00995 2.04012 A4 1.90165 -0.00091 0.00000 -0.02235 -0.02222 1.87943 A5 1.83127 -0.00583 0.00000 -0.01133 -0.01147 1.81980 A6 2.13829 0.00054 0.00000 -0.00324 -0.00340 2.13489 A7 2.14465 -0.00055 0.00000 -0.00154 -0.00194 2.14271 A8 1.77807 -0.00413 0.00000 -0.00508 -0.00511 1.77296 A9 1.99651 0.00002 0.00000 0.00194 0.00193 1.99844 A10 1.88047 0.00011 0.00000 -0.00945 -0.00961 1.87086 A11 1.59911 0.00337 0.00000 -0.00796 -0.00778 1.59133 A12 1.62516 -0.00206 0.00000 0.04144 0.04146 1.66662 A13 2.13171 0.00061 0.00000 -0.00162 -0.00169 2.13002 A14 2.02997 0.00482 0.00000 0.00993 0.00988 2.03985 A15 1.80969 -0.00531 0.00000 -0.00845 -0.00861 1.80108 A16 2.12001 -0.00554 0.00000 -0.00927 -0.00929 2.11072 A17 1.89005 -0.00079 0.00000 -0.02438 -0.02422 1.86582 A18 2.13770 0.00056 0.00000 -0.00342 -0.00359 2.13411 A19 2.14514 -0.00076 0.00000 -0.00177 -0.00222 2.14291 A20 1.76197 -0.00371 0.00000 -0.00315 -0.00318 1.75879 A21 1.99621 0.00020 0.00000 0.00199 0.00199 1.99819 A22 1.88449 -0.00011 0.00000 -0.01226 -0.01243 1.87206 A23 1.62227 0.00278 0.00000 -0.01138 -0.01118 1.61109 A24 1.64485 -0.00217 0.00000 0.04481 0.04481 1.68966 A25 1.92348 0.00252 0.00000 -0.00094 -0.00103 1.92245 A26 1.76128 -0.00169 0.00000 -0.00960 -0.00989 1.75139 A27 1.71232 0.00491 0.00000 -0.00129 -0.00101 1.71131 A28 1.59685 -0.00446 0.00000 0.03691 0.03687 1.63372 A29 1.48207 0.00067 0.00000 -0.00521 -0.00536 1.47671 A30 2.13999 0.00078 0.00000 -0.00254 -0.00349 2.13650 A31 2.12788 -0.00189 0.00000 -0.00457 -0.00449 2.12339 A32 2.01088 0.00097 0.00000 0.00411 0.00444 2.01532 A33 1.92199 0.00256 0.00000 -0.00025 -0.00030 1.92169 A34 1.78046 -0.00180 0.00000 -0.01089 -0.01120 1.76926 A35 1.72956 0.00495 0.00000 0.00044 0.00063 1.73019 A36 1.48358 0.00070 0.00000 -0.00704 -0.00716 1.47642 A37 1.56910 -0.00447 0.00000 0.03502 0.03504 1.60414 A38 2.12773 -0.00190 0.00000 -0.00441 -0.00431 2.12341 A39 2.14175 0.00072 0.00000 -0.00243 -0.00334 2.13841 A40 2.01001 0.00105 0.00000 0.00427 0.00463 2.01464 A41 1.80842 0.00294 0.00000 -0.03655 -0.03661 1.77180 A42 1.80918 0.00299 0.00000 -0.03470 -0.03479 1.77439 D1 -0.00930 0.00132 0.00000 -0.00368 -0.00365 -0.01295 D2 -3.05284 0.00120 0.00000 0.03341 0.03349 -3.01935 D3 2.08896 -0.00176 0.00000 -0.02267 -0.02279 2.06617 D4 -3.09276 0.00337 0.00000 0.01457 0.01461 -3.07815 D5 0.14689 0.00325 0.00000 0.05166 0.05174 0.19863 D6 -0.99450 0.00029 0.00000 -0.00443 -0.00454 -0.99903 D7 -0.00267 0.00026 0.00000 0.00023 0.00022 -0.00245 D8 3.08102 -0.00215 0.00000 -0.01850 -0.01870 3.06232 D9 1.00870 -0.00010 0.00000 0.01225 0.01200 1.02070 D10 -3.08895 0.00254 0.00000 0.01817 0.01836 -3.07059 D11 -0.00526 0.00013 0.00000 -0.00056 -0.00056 -0.00582 D12 -2.07758 0.00217 0.00000 0.03019 0.03014 -2.04744 D13 -0.98654 0.00012 0.00000 -0.01241 -0.01217 -0.99872 D14 2.09715 -0.00229 0.00000 -0.03114 -0.03110 2.06605 D15 0.02483 -0.00025 0.00000 -0.00039 -0.00039 0.02444 D16 3.04020 0.00251 0.00000 0.01975 0.01984 3.06005 D17 0.85468 0.00060 0.00000 0.02734 0.02698 0.88166 D18 0.83503 0.00057 0.00000 0.00460 0.00470 0.83973 D19 3.11804 -0.00143 0.00000 -0.00821 -0.00808 3.10996 D20 3.10553 -0.00120 0.00000 -0.00740 -0.00737 3.09816 D21 -0.89464 -0.00319 0.00000 -0.02021 -0.02015 -0.91479 D22 3.09026 -0.00329 0.00000 -0.01439 -0.01442 3.07583 D23 -0.15455 -0.00322 0.00000 -0.05396 -0.05405 -0.20860 D24 1.00071 -0.00035 0.00000 0.00648 0.00663 1.00734 D25 0.00952 -0.00111 0.00000 0.00466 0.00462 0.01414 D26 3.04790 -0.00104 0.00000 -0.03491 -0.03501 3.01289 D27 -2.08002 0.00184 0.00000 0.02552 0.02567 -2.05436 D28 -0.91044 -0.00038 0.00000 -0.02656 -0.02625 -0.93669 D29 -3.07676 -0.00263 0.00000 -0.02081 -0.02091 -3.09766 D30 -0.88561 -0.00035 0.00000 -0.00542 -0.00556 -0.89117 D31 3.12610 0.00159 0.00000 0.00680 0.00666 3.13276 D32 3.13510 0.00121 0.00000 0.00679 0.00674 -3.14135 D33 0.86362 0.00316 0.00000 0.01901 0.01896 0.88258 D34 0.02953 -0.00002 0.00000 0.00024 0.00026 0.02979 D35 -0.48594 0.00523 0.00000 0.01041 0.01070 -0.47525 D36 -2.05252 0.00162 0.00000 0.01920 0.01947 -2.03305 D37 1.18583 0.00326 0.00000 0.05251 0.05275 1.23858 D38 0.53209 -0.00511 0.00000 -0.00982 -0.01012 0.52197 D39 0.01661 0.00014 0.00000 0.00034 0.00032 0.01694 D40 -1.54996 -0.00347 0.00000 0.00913 0.00910 -1.54086 D41 1.68839 -0.00183 0.00000 0.04245 0.04238 1.73077 D42 -1.16141 -0.00315 0.00000 -0.05298 -0.05320 -1.21462 D43 -1.67689 0.00211 0.00000 -0.04281 -0.04276 -1.71965 D44 3.03972 -0.00150 0.00000 -0.03402 -0.03399 3.00574 D45 -0.00511 0.00013 0.00000 -0.00071 -0.00070 -0.00582 D46 2.08618 -0.00152 0.00000 -0.01740 -0.01766 2.06852 D47 1.57070 0.00374 0.00000 -0.00724 -0.00722 1.56348 D48 0.00413 0.00012 0.00000 0.00155 0.00155 0.00568 D49 -3.04071 0.00176 0.00000 0.03487 0.03484 -3.00587 D50 -0.64635 0.00132 0.00000 0.02225 0.02159 -0.62476 D51 1.10968 0.00438 0.00000 0.04454 0.04407 1.15375 D52 -2.13134 0.00269 0.00000 0.01071 0.01010 -2.12123 D53 0.67791 -0.00147 0.00000 -0.02197 -0.02137 0.65654 D54 -1.08081 -0.00454 0.00000 -0.04509 -0.04463 -1.12544 D55 2.15151 -0.00286 0.00000 -0.01342 -0.01284 2.13867 Item Value Threshold Converged? Maximum Force 0.039102 0.000015 NO RMS Force 0.007983 0.000010 NO Maximum Displacement 0.102100 0.000060 NO RMS Displacement 0.019800 0.000040 NO Predicted change in Energy=-1.876912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227899 -0.306659 0.041177 2 6 0 -1.440148 -0.271127 -1.042148 3 1 0 -1.804944 -0.320340 1.036175 4 1 0 -0.361918 -0.242925 -0.971958 5 1 0 -1.824434 -0.146895 -2.035150 6 6 0 -3.612708 -0.417676 -0.056173 7 6 0 -4.238547 -0.492677 -1.238782 8 1 0 -4.161614 -0.514906 0.870367 9 1 0 -5.306584 -0.638650 -1.318371 10 1 0 -3.747606 -0.287099 -2.169305 11 6 0 -3.297639 -2.219137 -2.080149 12 6 0 -1.961160 -2.098083 -2.010484 13 1 0 -3.902431 -2.389156 -1.217291 14 1 0 -3.813338 -2.278617 -3.028357 15 1 0 -1.348566 -2.050115 -2.899970 16 1 0 -1.426620 -2.159563 -1.088520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339928 0.000000 3 H 1.081248 2.110669 0.000000 4 H 2.124239 1.080881 2.474049 0.000000 5 H 2.121189 1.071990 3.076280 1.810678 0.000000 6 C 1.392659 2.390322 2.114405 3.381840 2.680969 7 C 2.390732 2.814033 3.335798 3.893818 2.565484 8 H 2.114279 3.335193 2.370494 4.231528 3.746981 9 H 3.381847 3.893674 4.231630 4.972557 3.589006 10 H 2.682559 2.568092 3.748352 3.591445 1.932937 11 C 3.049909 2.884867 3.942720 3.708363 2.542940 12 C 2.736725 2.132344 3.530849 2.660398 1.956127 13 H 2.953743 3.252623 3.709119 4.147497 3.164601 14 H 3.977974 3.688776 4.938513 4.503901 3.080006 15 H 3.530328 2.573847 4.323613 2.820751 2.143970 16 H 2.313335 1.889053 2.835524 2.195604 2.259468 6 7 8 9 10 6 C 0.000000 7 C 1.340098 0.000000 8 H 1.081308 2.110668 0.000000 9 H 2.123956 1.080901 2.473225 0.000000 10 H 2.121456 1.071988 3.076183 1.810549 0.000000 11 C 2.727821 2.138661 3.515167 2.667228 1.985747 12 C 3.061161 2.891253 3.955723 3.714946 2.548780 13 H 2.306267 1.926154 2.817500 2.246360 2.312779 14 H 3.512439 2.563780 4.293253 2.800594 2.169893 15 H 3.984768 3.679286 4.948287 4.489943 3.065533 16 H 2.979746 3.272311 3.744639 4.173742 3.171938 11 12 13 14 15 11 C 0.000000 12 C 1.343758 0.000000 13 H 1.067335 2.117171 0.000000 14 H 1.081010 2.121138 1.816622 0.000000 15 H 2.121217 1.081091 3.077106 2.478668 0.000000 16 H 2.118393 1.067487 2.489766 3.077916 1.816431 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 1.245304 0.717940 -0.237097 2 6 0 0.353339 1.413994 0.480756 3 1 0 1.935012 1.217913 -0.903001 4 1 0 0.291169 2.492188 0.436745 5 1 0 -0.268401 0.962975 1.228542 6 6 0 1.271513 -0.674465 -0.232640 7 6 0 0.408170 -1.399483 0.491824 8 1 0 1.975879 -1.152226 -0.899603 9 1 0 0.386089 -2.479439 0.452402 10 1 0 -0.222211 -0.969343 1.244658 11 6 0 -1.455653 -0.697763 -0.287679 12 6 0 -1.490309 0.645367 -0.265613 13 1 0 -0.839340 -1.243060 -0.967395 14 1 0 -2.145735 -1.292813 0.293943 15 1 0 -2.206335 1.184711 0.338681 16 1 0 -0.900312 1.245551 -0.922280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6280440 3.9286379 2.4511800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3951798964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.539840151 A.U. after 12 cycles Convg = 0.4021D-08 -V/T = 1.9994 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 0.016046090 0.019617815 0.016969497 2 6 0.014033739 0.039147949 -0.001097946 3 1 0.002402722 -0.001645589 -0.006608910 4 1 -0.005341915 -0.001906208 0.001436450 5 1 0.004292056 0.024858648 0.008302376 6 6 -0.021325620 0.016860324 0.013855414 7 6 -0.019653175 0.034207689 -0.004528915 8 1 -0.001147110 -0.001850077 -0.006827115 9 1 0.005365882 -0.001151005 0.002162026 10 1 -0.008867256 0.022255061 0.007173736 11 6 -0.002190879 -0.042175657 -0.005404192 12 6 0.009422042 -0.042712691 -0.006462268 13 1 0.010078984 -0.032745835 -0.011842779 14 1 0.004079394 0.001666316 0.003128681 15 1 -0.004601733 0.001353271 0.002639640 16 1 -0.002593221 -0.035780011 -0.012895694 ------------------------------------------------------------------- Cartesian Forces: Max 0.042712691 RMS 0.016624792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026369174 RMS 0.006246975 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 --- -0.01004 0.00186 0.01051 0.01259 0.01448 Eigenvalues --- 0.01524 0.01785 0.02062 0.02137 0.02301 Eigenvalues --- 0.02443 0.02626 0.03016 0.03442 0.03551 Eigenvalues --- 0.03871 0.04330 0.04885 0.05174 0.06321 Eigenvalues --- 0.08088 0.08525 0.09216 0.09290 0.10507 Eigenvalues --- 0.12225 0.12926 0.14145 0.24890 0.27242 Eigenvalues --- 0.28123 0.29065 0.33989 0.34055 0.34148 Eigenvalues --- 0.34309 0.34549 0.34589 0.47623 0.54380 Eigenvalues --- 0.56276 0.70049 Eigenvectors required to have negative eigenvalues: R15 R7 D43 D41 A24 1 0.34030 0.32510 0.22790 -0.22459 -0.22370 A12 A28 D23 D37 D42 1 -0.21245 -0.20993 0.20873 -0.20633 0.20410 RFO step: Lambda0=2.500984910D-03 Lambda=-4.51228733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01907916 RMS(Int)= 0.00038306 Iteration 2 RMS(Cart)= 0.00028675 RMS(Int)= 0.00021632 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53210 0.00357 0.00000 0.00495 0.00460 2.53669 R2 2.04326 -0.00512 0.00000 -0.00474 -0.00474 2.03853 R3 2.63174 0.02637 0.00000 0.01633 0.01644 2.64818 R4 4.37157 0.01671 0.00000 0.09629 0.09638 4.46795 R5 2.04257 -0.00529 0.00000 -0.00484 -0.00484 2.03773 R6 2.02577 -0.00555 0.00000 -0.00572 -0.00568 2.02008 R7 4.02955 0.02021 0.00000 0.03691 0.03680 4.06635 R8 3.56979 0.02007 0.00000 0.11921 0.11943 3.68922 R9 3.69654 0.02411 0.00000 0.12462 0.12457 3.82111 R10 2.53242 0.00349 0.00000 0.00518 0.00482 2.53724 R11 2.04338 -0.00510 0.00000 -0.00473 -0.00473 2.03865 R12 4.35821 0.01662 0.00000 0.09583 0.09594 4.45416 R13 2.04261 -0.00531 0.00000 -0.00483 -0.00483 2.03778 R14 2.02576 -0.00576 0.00000 -0.00558 -0.00552 2.02024 R15 4.04148 0.01934 0.00000 0.03054 0.03042 4.07190 R16 3.63990 0.01886 0.00000 0.11443 0.11464 3.75454 R17 3.75252 0.02276 0.00000 0.12186 0.12181 3.87433 R18 2.53933 0.00750 0.00000 0.00497 0.00486 2.54420 R19 2.01697 -0.00715 0.00000 -0.00556 -0.00543 2.01154 R20 2.04281 -0.00478 0.00000 -0.00480 -0.00480 2.03801 R21 2.04297 -0.00472 0.00000 -0.00485 -0.00485 2.03812 R22 2.01726 -0.00689 0.00000 -0.00577 -0.00564 2.01161 A1 2.11106 -0.00393 0.00000 -0.00735 -0.00739 2.10367 A2 2.12962 0.00054 0.00000 -0.00111 -0.00114 2.12848 A3 2.04012 0.00329 0.00000 0.00734 0.00727 2.04739 A4 1.87943 -0.00094 0.00000 -0.02217 -0.02206 1.85737 A5 1.81980 -0.00416 0.00000 -0.01009 -0.01022 1.80957 A6 2.13489 0.00016 0.00000 -0.00350 -0.00363 2.13126 A7 2.14271 -0.00038 0.00000 -0.00206 -0.00241 2.14030 A8 1.77296 -0.00288 0.00000 -0.00465 -0.00471 1.76825 A9 1.99844 0.00021 0.00000 0.00199 0.00202 2.00046 A10 1.87086 -0.00004 0.00000 -0.00972 -0.00985 1.86101 A11 1.59133 0.00221 0.00000 -0.00856 -0.00838 1.58295 A12 1.66662 -0.00120 0.00000 0.03871 0.03871 1.70533 A13 2.13002 0.00065 0.00000 -0.00113 -0.00118 2.12883 A14 2.03985 0.00318 0.00000 0.00730 0.00724 2.04709 A15 1.80108 -0.00378 0.00000 -0.00775 -0.00789 1.79319 A16 2.11072 -0.00394 0.00000 -0.00740 -0.00743 2.10328 A17 1.86582 -0.00085 0.00000 -0.02370 -0.02357 1.84225 A18 2.13411 0.00018 0.00000 -0.00357 -0.00371 2.13039 A19 2.14291 -0.00054 0.00000 -0.00239 -0.00277 2.14014 A20 1.75879 -0.00255 0.00000 -0.00299 -0.00305 1.75575 A21 1.99819 0.00034 0.00000 0.00205 0.00209 2.00028 A22 1.87206 -0.00020 0.00000 -0.01222 -0.01236 1.85970 A23 1.61109 0.00179 0.00000 -0.01150 -0.01131 1.59977 A24 1.68966 -0.00131 0.00000 0.04065 0.04065 1.73031 A25 1.92245 0.00152 0.00000 -0.00180 -0.00184 1.92061 A26 1.75139 -0.00128 0.00000 -0.01152 -0.01179 1.73960 A27 1.71131 0.00337 0.00000 -0.00121 -0.00099 1.71032 A28 1.63372 -0.00301 0.00000 0.03544 0.03545 1.66917 A29 1.47671 0.00045 0.00000 -0.00743 -0.00758 1.46913 A30 2.13650 0.00023 0.00000 -0.00373 -0.00457 2.13192 A31 2.12339 -0.00120 0.00000 -0.00302 -0.00295 2.12045 A32 2.01532 0.00084 0.00000 0.00318 0.00354 2.01886 A33 1.92169 0.00153 0.00000 -0.00118 -0.00119 1.92050 A34 1.76926 -0.00138 0.00000 -0.01277 -0.01306 1.75620 A35 1.73019 0.00336 0.00000 -0.00001 0.00017 1.73036 A36 1.47642 0.00047 0.00000 -0.00907 -0.00919 1.46723 A37 1.60414 -0.00298 0.00000 0.03449 0.03454 1.63868 A38 2.12341 -0.00120 0.00000 -0.00286 -0.00278 2.12064 A39 2.13841 0.00016 0.00000 -0.00365 -0.00449 2.13392 A40 2.01464 0.00091 0.00000 0.00340 0.00379 2.01843 A41 1.77180 0.00170 0.00000 -0.03661 -0.03665 1.73516 A42 1.77439 0.00173 0.00000 -0.03542 -0.03548 1.73892 D1 -0.01295 0.00089 0.00000 -0.00415 -0.00411 -0.01707 D2 -3.01935 0.00100 0.00000 0.02932 0.02935 -2.99000 D3 2.06617 -0.00149 0.00000 -0.02294 -0.02304 2.04313 D4 -3.07815 0.00241 0.00000 0.01358 0.01363 -3.06452 D5 0.19863 0.00252 0.00000 0.04705 0.04710 0.24574 D6 -0.99903 0.00003 0.00000 -0.00522 -0.00529 -1.00432 D7 -0.00245 0.00020 0.00000 0.00027 0.00026 -0.00219 D8 3.06232 -0.00165 0.00000 -0.01806 -0.01822 3.04410 D9 1.02070 0.00034 0.00000 0.01277 0.01254 1.03324 D10 -3.07059 0.00196 0.00000 0.01791 0.01806 -3.05253 D11 -0.00582 0.00010 0.00000 -0.00042 -0.00042 -0.00624 D12 -2.04744 0.00209 0.00000 0.03041 0.03034 -2.01710 D13 -0.99872 -0.00034 0.00000 -0.01302 -0.01280 -1.01151 D14 2.06605 -0.00219 0.00000 -0.03135 -0.03128 2.03477 D15 0.02444 -0.00020 0.00000 -0.00052 -0.00052 0.02392 D16 3.06005 0.00188 0.00000 0.01677 0.01685 3.07690 D17 0.88166 0.00086 0.00000 0.02562 0.02527 0.90693 D18 0.83973 0.00026 0.00000 0.00437 0.00444 0.84417 D19 3.10996 -0.00120 0.00000 -0.00803 -0.00787 3.10209 D20 3.09816 -0.00121 0.00000 -0.00741 -0.00740 3.09076 D21 -0.91479 -0.00267 0.00000 -0.01981 -0.01971 -0.93450 D22 3.07583 -0.00234 0.00000 -0.01364 -0.01369 3.06215 D23 -0.20860 -0.00249 0.00000 -0.04828 -0.04833 -0.25692 D24 1.00734 -0.00009 0.00000 0.00681 0.00691 1.01425 D25 0.01414 -0.00073 0.00000 0.00478 0.00474 0.01887 D26 3.01289 -0.00087 0.00000 -0.02987 -0.02991 2.98299 D27 -2.05436 0.00153 0.00000 0.02522 0.02533 -2.02903 D28 -0.93669 -0.00067 0.00000 -0.02457 -0.02427 -0.96096 D29 -3.09766 -0.00195 0.00000 -0.01742 -0.01750 -3.11516 D30 -0.89117 -0.00009 0.00000 -0.00499 -0.00508 -0.89624 D31 3.13276 0.00132 0.00000 0.00679 0.00663 3.13940 D32 -3.14135 0.00121 0.00000 0.00685 0.00682 -3.13453 D33 0.88258 0.00262 0.00000 0.01863 0.01854 0.90111 D34 0.02979 -0.00004 0.00000 0.00010 0.00011 0.02990 D35 -0.47525 0.00383 0.00000 0.00989 0.01009 -0.46516 D36 -2.03305 0.00139 0.00000 0.02107 0.02128 -2.01177 D37 1.23858 0.00250 0.00000 0.05080 0.05094 1.28952 D38 0.52197 -0.00378 0.00000 -0.00964 -0.00985 0.51212 D39 0.01694 0.00010 0.00000 0.00014 0.00014 0.01707 D40 -1.54086 -0.00234 0.00000 0.01132 0.01132 -1.52954 D41 1.73077 -0.00124 0.00000 0.04105 0.04098 1.77175 D42 -1.21462 -0.00244 0.00000 -0.05080 -0.05094 -1.26555 D43 -1.71965 0.00144 0.00000 -0.04102 -0.04095 -1.76060 D44 3.00574 -0.00100 0.00000 -0.02984 -0.02977 2.97597 D45 -0.00582 0.00011 0.00000 -0.00011 -0.00011 -0.00593 D46 2.06852 -0.00134 0.00000 -0.01955 -0.01976 2.04876 D47 1.56348 0.00254 0.00000 -0.00977 -0.00977 1.55371 D48 0.00568 0.00010 0.00000 0.00141 0.00142 0.00710 D49 -3.00587 0.00120 0.00000 0.03114 0.03107 -2.97480 D50 -0.62476 0.00150 0.00000 0.02030 0.01969 -0.60507 D51 1.15375 0.00359 0.00000 0.04157 0.04106 1.19481 D52 -2.12123 0.00241 0.00000 0.01169 0.01112 -2.11011 D53 0.65654 -0.00166 0.00000 -0.02049 -0.01990 0.63664 D54 -1.12544 -0.00374 0.00000 -0.04260 -0.04208 -1.16752 D55 2.13867 -0.00256 0.00000 -0.01419 -0.01363 2.12504 Item Value Threshold Converged? Maximum Force 0.026369 0.000015 NO RMS Force 0.006247 0.000010 NO Maximum Displacement 0.097493 0.000060 NO RMS Displacement 0.019112 0.000040 NO Predicted change in Energy=-1.558308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224235 -0.293222 0.040519 2 6 0 -1.435772 -0.259416 -1.045352 3 1 0 -1.794127 -0.321126 1.029413 4 1 0 -0.360045 -0.243261 -0.972363 5 1 0 -1.817788 -0.095497 -2.030196 6 6 0 -3.617601 -0.405652 -0.057918 7 6 0 -4.242597 -0.483400 -1.243685 8 1 0 -4.170858 -0.518908 0.861266 9 1 0 -5.306420 -0.642059 -1.320731 10 1 0 -3.761175 -0.237859 -2.166096 11 6 0 -3.299142 -2.233242 -2.074908 12 6 0 -1.960041 -2.112382 -2.005547 13 1 0 -3.894489 -2.439301 -1.216897 14 1 0 -3.812018 -2.282836 -3.022322 15 1 0 -1.352592 -2.054308 -2.894845 16 1 0 -1.427257 -2.211154 -1.089279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342360 0.000000 3 H 1.078742 2.106389 0.000000 4 H 2.122175 1.078321 2.463689 0.000000 5 H 2.119470 1.068982 3.068008 1.807169 0.000000 6 C 1.401357 2.399331 2.124733 3.387367 2.688011 7 C 2.399819 2.822724 3.344893 3.899422 2.578520 8 H 2.124595 3.344133 2.390866 4.237980 3.751902 9 H 3.387411 3.899252 4.238204 4.974639 3.601753 10 H 2.689684 2.581479 3.753331 3.604541 1.953328 11 C 3.064985 2.903123 3.944371 3.716709 2.601224 12 C 2.750550 2.151817 3.528046 2.668534 2.022046 13 H 2.996081 3.290382 3.734179 4.168295 3.235361 14 H 3.982538 3.694480 4.933228 4.503145 3.121814 15 H 3.532357 2.578601 4.312618 2.821521 2.191111 16 H 2.364335 1.952251 2.862806 2.241699 2.348157 6 7 8 9 10 6 C 0.000000 7 C 1.342649 0.000000 8 H 1.078805 2.106472 0.000000 9 H 2.121955 1.078345 2.462880 0.000000 10 H 2.119713 1.069065 3.067858 1.807153 0.000000 11 C 2.740392 2.154758 3.509978 2.670171 2.050205 12 C 3.074685 2.905869 3.955438 3.718747 2.604553 13 H 2.357038 1.986818 2.843071 2.287884 2.401062 14 H 3.514158 2.566499 4.280475 2.796570 2.217575 15 H 3.987040 3.680518 4.940491 4.483865 3.103520 16 H 3.020124 3.306828 3.767714 4.190887 3.240463 11 12 13 14 15 11 C 0.000000 12 C 1.346332 0.000000 13 H 1.064463 2.114458 0.000000 14 H 1.078468 2.119599 1.814068 0.000000 15 H 2.119758 1.078526 3.070011 2.473307 0.000000 16 H 2.115634 1.064500 2.481042 3.070647 1.813903 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 1.254374 0.712424 -0.245501 2 6 0 0.374803 1.416461 0.484306 3 1 0 1.924307 1.211777 -0.927791 4 1 0 0.315279 2.491746 0.429585 5 1 0 -0.208529 0.977344 1.265090 6 6 0 1.268591 -0.688852 -0.240669 7 6 0 0.405051 -1.406077 0.495940 8 1 0 1.944446 -1.179001 -0.923893 9 1 0 0.366768 -2.482598 0.446270 10 1 0 -0.178189 -0.975678 1.281744 11 6 0 -1.471474 -0.688463 -0.282948 12 6 0 -1.495583 0.657479 -0.261295 13 1 0 -0.897227 -1.233336 -0.994590 14 1 0 -2.151659 -1.273815 0.315220 15 1 0 -2.191576 1.198767 0.359848 16 1 0 -0.938192 1.246975 -0.950476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827176 3.8825477 2.4329835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4100923267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.555502425 A.U. after 12 cycles Convg = 0.4797D-08 -V/T = 1.9997 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 0.009228643 0.016730384 0.012284544 2 6 0.010287939 0.033597819 0.000143008 3 1 0.001715333 -0.001724865 -0.004442494 4 1 -0.003510861 -0.001506655 0.001423854 5 1 0.002987600 0.020396268 0.005485352 6 6 -0.013550429 0.014999541 0.010315193 7 6 -0.015322859 0.029696836 -0.002442942 8 1 -0.000762950 -0.001849403 -0.004598309 9 1 0.003499343 -0.000974687 0.001893282 10 1 -0.006579477 0.018319398 0.004631519 11 6 0.001007858 -0.035443901 -0.004464999 12 6 0.005207929 -0.036370888 -0.005474015 13 1 0.007526435 -0.028531767 -0.008749415 14 1 0.002723101 0.001903501 0.001956010 15 1 -0.003212676 0.001717943 0.001628525 16 1 -0.001244929 -0.030959526 -0.009589111 ------------------------------------------------------------------- Cartesian Forces: Max 0.036370888 RMS 0.013704534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019924440 RMS 0.004970814 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00867 0.00186 0.01048 0.01258 0.01440 Eigenvalues --- 0.01520 0.01783 0.02020 0.02133 0.02296 Eigenvalues --- 0.02432 0.02622 0.02997 0.03289 0.03438 Eigenvalues --- 0.03838 0.04323 0.04875 0.05165 0.06291 Eigenvalues --- 0.08064 0.08500 0.09196 0.09270 0.10478 Eigenvalues --- 0.12184 0.12880 0.14115 0.24732 0.27062 Eigenvalues --- 0.27994 0.28941 0.33988 0.34053 0.34146 Eigenvalues --- 0.34307 0.34545 0.34584 0.47579 0.54333 Eigenvalues --- 0.56230 0.70026 Eigenvectors required to have negative eigenvalues: R15 R7 D43 D41 A24 1 0.34900 0.33460 0.22565 -0.22286 -0.22180 A12 D23 D37 A28 D42 1 -0.21141 0.20968 -0.20748 -0.20734 0.20464 RFO step: Lambda0=2.567607707D-03 Lambda=-3.68553694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.01909122 RMS(Int)= 0.00041051 Iteration 2 RMS(Cart)= 0.00031035 RMS(Int)= 0.00023838 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00023838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53669 0.00239 0.00000 0.00479 0.00440 2.54109 R2 2.03853 -0.00334 0.00000 -0.00301 -0.00301 2.03551 R3 2.64818 0.01713 0.00000 0.01008 0.01019 2.65837 R4 4.46795 0.01440 0.00000 0.09755 0.09766 4.56561 R5 2.03773 -0.00343 0.00000 -0.00312 -0.00312 2.03461 R6 2.02008 -0.00358 0.00000 -0.00298 -0.00291 2.01717 R7 4.06635 0.01711 0.00000 0.02817 0.02799 4.09433 R8 3.68922 0.01723 0.00000 0.12019 0.12041 3.80963 R9 3.82111 0.01992 0.00000 0.12075 0.12072 3.94183 R10 2.53724 0.00231 0.00000 0.00493 0.00454 2.54177 R11 2.03865 -0.00333 0.00000 -0.00301 -0.00301 2.03563 R12 4.45416 0.01427 0.00000 0.09688 0.09701 4.55117 R13 2.03778 -0.00344 0.00000 -0.00311 -0.00311 2.03467 R14 2.02024 -0.00373 0.00000 -0.00288 -0.00279 2.01745 R15 4.07190 0.01644 0.00000 0.02266 0.02248 4.09438 R16 3.75454 0.01621 0.00000 0.11542 0.11563 3.87018 R17 3.87433 0.01881 0.00000 0.11747 0.11744 3.99176 R18 2.54420 0.00446 0.00000 0.00513 0.00503 2.54923 R19 2.01154 -0.00475 0.00000 -0.00287 -0.00271 2.00883 R20 2.03801 -0.00310 0.00000 -0.00324 -0.00324 2.03477 R21 2.03812 -0.00306 0.00000 -0.00329 -0.00329 2.03483 R22 2.01161 -0.00456 0.00000 -0.00304 -0.00288 2.00873 A1 2.10367 -0.00277 0.00000 -0.00556 -0.00563 2.09804 A2 2.12848 0.00062 0.00000 -0.00181 -0.00184 2.12664 A3 2.04739 0.00205 0.00000 0.00587 0.00581 2.05320 A4 1.85737 -0.00085 0.00000 -0.02376 -0.02364 1.83373 A5 1.80957 -0.00297 0.00000 -0.00874 -0.00892 1.80065 A6 2.13126 -0.00002 0.00000 -0.00373 -0.00388 2.12738 A7 2.14030 -0.00026 0.00000 -0.00237 -0.00275 2.13755 A8 1.76825 -0.00209 0.00000 -0.00441 -0.00450 1.76374 A9 2.00046 0.00027 0.00000 0.00143 0.00146 2.00192 A10 1.86101 -0.00014 0.00000 -0.01080 -0.01094 1.85007 A11 1.58295 0.00150 0.00000 -0.01041 -0.01018 1.57276 A12 1.70533 -0.00079 0.00000 0.04187 0.04179 1.74712 A13 2.12883 0.00069 0.00000 -0.00186 -0.00192 2.12692 A14 2.04709 0.00199 0.00000 0.00586 0.00581 2.05290 A15 1.79319 -0.00270 0.00000 -0.00673 -0.00691 1.78628 A16 2.10328 -0.00279 0.00000 -0.00562 -0.00569 2.09760 A17 1.84225 -0.00078 0.00000 -0.02505 -0.02491 1.81734 A18 2.13039 -0.00001 0.00000 -0.00374 -0.00390 2.12650 A19 2.14014 -0.00037 0.00000 -0.00267 -0.00307 2.13707 A20 1.75575 -0.00184 0.00000 -0.00294 -0.00303 1.75271 A21 2.00028 0.00036 0.00000 0.00144 0.00147 2.00175 A22 1.85970 -0.00022 0.00000 -0.01315 -0.01330 1.84641 A23 1.59977 0.00121 0.00000 -0.01302 -0.01280 1.58697 A24 1.73031 -0.00092 0.00000 0.04298 0.04291 1.77322 A25 1.92061 0.00086 0.00000 -0.00232 -0.00236 1.91824 A26 1.73960 -0.00108 0.00000 -0.01390 -0.01420 1.72541 A27 1.71032 0.00236 0.00000 -0.00199 -0.00174 1.70858 A28 1.66917 -0.00204 0.00000 0.04039 0.04038 1.70955 A29 1.46913 0.00021 0.00000 -0.01041 -0.01055 1.45859 A30 2.13192 -0.00010 0.00000 -0.00435 -0.00524 2.12668 A31 2.12045 -0.00067 0.00000 -0.00241 -0.00234 2.11811 A32 2.01886 0.00067 0.00000 0.00216 0.00253 2.02139 A33 1.92050 0.00084 0.00000 -0.00166 -0.00167 1.91883 A34 1.75620 -0.00115 0.00000 -0.01522 -0.01554 1.74066 A35 1.73036 0.00230 0.00000 -0.00104 -0.00084 1.72952 A36 1.46723 0.00024 0.00000 -0.01206 -0.01218 1.45504 A37 1.63868 -0.00197 0.00000 0.03999 0.04001 1.67869 A38 2.12064 -0.00066 0.00000 -0.00226 -0.00219 2.11845 A39 2.13392 -0.00017 0.00000 -0.00424 -0.00513 2.12879 A40 2.01843 0.00073 0.00000 0.00242 0.00282 2.02125 A41 1.73516 0.00094 0.00000 -0.04145 -0.04146 1.69370 A42 1.73892 0.00094 0.00000 -0.04067 -0.04070 1.69822 D1 -0.01707 0.00058 0.00000 -0.00539 -0.00535 -0.02241 D2 -2.99000 0.00069 0.00000 0.02948 0.02950 -2.96049 D3 2.04313 -0.00132 0.00000 -0.02520 -0.02533 2.01780 D4 -3.06452 0.00172 0.00000 0.01355 0.01363 -3.05089 D5 0.24574 0.00183 0.00000 0.04842 0.04848 0.29422 D6 -1.00432 -0.00018 0.00000 -0.00626 -0.00635 -1.01068 D7 -0.00219 0.00016 0.00000 0.00028 0.00027 -0.00191 D8 3.04410 -0.00126 0.00000 -0.01933 -0.01948 3.02462 D9 1.03324 0.00054 0.00000 0.01311 0.01286 1.04610 D10 -3.05253 0.00150 0.00000 0.01921 0.01936 -3.03317 D11 -0.00624 0.00008 0.00000 -0.00039 -0.00039 -0.00664 D12 -2.01710 0.00189 0.00000 0.03204 0.03195 -1.98515 D13 -1.01151 -0.00055 0.00000 -0.01340 -0.01316 -1.02468 D14 2.03477 -0.00197 0.00000 -0.03301 -0.03292 2.00186 D15 0.02392 -0.00016 0.00000 -0.00057 -0.00057 0.02334 D16 3.07690 0.00131 0.00000 0.01581 0.01587 3.09277 D17 0.90693 0.00093 0.00000 0.02539 0.02502 0.93195 D18 0.84417 0.00006 0.00000 0.00542 0.00551 0.84968 D19 3.10209 -0.00100 0.00000 -0.00770 -0.00750 3.09459 D20 3.09076 -0.00117 0.00000 -0.00664 -0.00663 3.08413 D21 -0.93450 -0.00223 0.00000 -0.01976 -0.01964 -0.95414 D22 3.06215 -0.00166 0.00000 -0.01376 -0.01383 3.04831 D23 -0.25692 -0.00179 0.00000 -0.04904 -0.04909 -0.30602 D24 1.01425 0.00011 0.00000 0.00763 0.00774 1.02199 D25 0.01887 -0.00045 0.00000 0.00584 0.00580 0.02467 D26 2.98299 -0.00058 0.00000 -0.02943 -0.02947 2.95352 D27 -2.02903 0.00132 0.00000 0.02723 0.02737 -2.00166 D28 -0.96096 -0.00076 0.00000 -0.02415 -0.02382 -0.98478 D29 -3.11516 -0.00135 0.00000 -0.01616 -0.01622 -3.13138 D30 -0.89624 0.00008 0.00000 -0.00593 -0.00602 -0.90226 D31 3.13940 0.00108 0.00000 0.00651 0.00632 -3.13747 D32 -3.13453 0.00116 0.00000 0.00612 0.00610 -3.12843 D33 0.90111 0.00217 0.00000 0.01855 0.01844 0.91956 D34 0.02990 -0.00006 0.00000 0.00005 0.00005 0.02995 D35 -0.46516 0.00286 0.00000 0.00886 0.00912 -0.45603 D36 -2.01177 0.00127 0.00000 0.02408 0.02432 -1.98744 D37 1.28952 0.00197 0.00000 0.05558 0.05574 1.34526 D38 0.51212 -0.00286 0.00000 -0.00882 -0.00908 0.50304 D39 0.01707 0.00007 0.00000 -0.00001 -0.00001 0.01706 D40 -1.52954 -0.00152 0.00000 0.01521 0.01519 -1.51435 D41 1.77175 -0.00083 0.00000 0.04671 0.04661 1.81835 D42 -1.26555 -0.00194 0.00000 -0.05527 -0.05543 -1.32098 D43 -1.76060 0.00098 0.00000 -0.04647 -0.04636 -1.80696 D44 2.97597 -0.00061 0.00000 -0.03124 -0.03116 2.94481 D45 -0.00593 0.00009 0.00000 0.00025 0.00026 -0.00567 D46 2.04876 -0.00126 0.00000 -0.02259 -0.02283 2.02594 D47 1.55371 0.00166 0.00000 -0.01378 -0.01376 1.53995 D48 0.00710 0.00007 0.00000 0.00144 0.00145 0.00854 D49 -2.97480 0.00077 0.00000 0.03294 0.03286 -2.94194 D50 -0.60507 0.00141 0.00000 0.01825 0.01758 -0.58750 D51 1.19481 0.00287 0.00000 0.04177 0.04119 1.23600 D52 -2.11011 0.00210 0.00000 0.01048 0.00989 -2.10022 D53 0.63664 -0.00157 0.00000 -0.01869 -0.01802 0.61863 D54 -1.16752 -0.00299 0.00000 -0.04310 -0.04251 -1.21003 D55 2.12504 -0.00222 0.00000 -0.01296 -0.01235 2.11269 Item Value Threshold Converged? Maximum Force 0.019924 0.000015 NO RMS Force 0.004971 0.000010 NO Maximum Displacement 0.100606 0.000060 NO RMS Displacement 0.019138 0.000040 NO Predicted change in Energy=-1.249645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222132 -0.280464 0.038575 2 6 0 -1.433810 -0.248789 -1.050337 3 1 0 -1.785834 -0.323636 1.022458 4 1 0 -0.359780 -0.244771 -0.975071 5 1 0 -1.813314 -0.044287 -2.026855 6 6 0 -3.620780 -0.393940 -0.060645 7 6 0 -4.244032 -0.474597 -1.249850 8 1 0 -4.177337 -0.524014 0.852431 9 1 0 -5.304328 -0.646112 -1.324962 10 1 0 -3.772607 -0.188891 -2.164112 11 6 0 -3.300888 -2.245624 -2.067368 12 6 0 -1.959086 -2.124917 -1.998227 13 1 0 -3.886714 -2.490892 -1.214912 14 1 0 -3.812021 -2.283565 -3.014312 15 1 0 -1.355911 -2.054733 -2.887452 16 1 0 -1.427583 -2.264392 -1.088301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344687 0.000000 3 H 1.077147 2.103806 0.000000 4 H 2.120639 1.076672 2.455600 0.000000 5 H 2.118705 1.067442 3.062205 1.805327 0.000000 6 C 1.406746 2.404869 2.131919 3.390066 2.693542 7 C 2.405370 2.826330 3.350956 3.900736 2.587913 8 H 2.131784 3.350107 2.405898 4.241637 3.756199 9 H 3.390112 3.900538 4.241953 4.973134 3.611375 10 H 2.695215 2.591149 3.757612 3.614461 1.969411 11 C 3.075802 2.916793 3.941630 3.721108 2.657141 12 C 2.760392 2.166626 3.521245 2.671999 2.085926 13 H 3.037771 3.327289 3.757195 4.188299 3.308189 14 H 3.982497 3.695051 4.923644 4.498128 3.159790 15 H 3.529873 2.577304 4.297549 2.815216 2.234219 16 H 2.416015 2.015971 2.889668 2.287334 2.441012 6 7 8 9 10 6 C 0.000000 7 C 1.345049 0.000000 8 H 1.077211 2.103919 0.000000 9 H 2.120477 1.076702 2.454803 0.000000 10 H 2.118884 1.067588 3.061968 1.805379 0.000000 11 C 2.749182 2.166654 3.501047 2.668965 2.112351 12 C 3.084110 2.916265 3.950922 3.718977 2.657926 13 H 2.408374 2.048009 2.868271 2.329153 2.492631 14 H 3.511610 2.563655 4.263940 2.786061 2.260985 15 H 3.984809 3.676930 4.928516 4.473878 3.137675 16 H 3.060193 3.340935 3.788998 4.207611 3.311224 11 12 13 14 15 11 C 0.000000 12 C 1.348993 0.000000 13 H 1.063029 2.112645 0.000000 14 H 1.076754 2.119190 1.812844 0.000000 15 H 2.119414 1.076786 3.064734 2.470007 0.000000 16 H 2.113810 1.062974 2.472783 3.065197 1.812743 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 1.261441 0.706413 -0.253889 2 6 0 0.393311 1.416449 0.487989 3 1 0 1.910954 1.205214 -0.953586 4 1 0 0.334450 2.489547 0.423040 5 1 0 -0.149474 0.988345 1.301343 6 6 0 1.265085 -0.700319 -0.248693 7 6 0 0.401977 -1.409842 0.500159 8 1 0 1.912679 -1.200679 -0.949153 9 1 0 0.347859 -2.483538 0.440692 10 1 0 -0.133524 -0.980930 1.318094 11 6 0 -1.483866 -0.680402 -0.278240 12 6 0 -1.498687 0.668342 -0.256961 13 1 0 -0.954551 -1.223900 -1.022864 14 1 0 -2.152014 -1.257904 0.337772 15 1 0 -2.173668 1.211606 0.382360 16 1 0 -0.978272 1.248396 -0.979886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476297 3.8457195 2.4216361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6181016050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.568054368 A.U. after 12 cycles Convg = 0.4239D-08 -V/T = 2.0000 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 0.004028755 0.014177112 0.009321363 2 6 0.007807855 0.028232244 0.000012467 3 1 0.001144325 -0.001746690 -0.002977401 4 1 -0.002299750 -0.001130159 0.001321235 5 1 0.002099633 0.016553039 0.003578494 6 6 -0.007636540 0.013224190 0.008248862 7 6 -0.012117308 0.025096786 -0.001925258 8 1 -0.000404172 -0.001784843 -0.003072893 9 1 0.002252948 -0.000722371 0.001630112 10 1 -0.004898809 0.014844809 0.002918519 11 6 0.002274110 -0.029100756 -0.003359680 12 6 0.002929207 -0.030114928 -0.004143007 13 1 0.005554681 -0.024721646 -0.006578709 14 1 0.001753093 0.002007425 0.001242045 15 1 -0.002213632 0.001890634 0.001034074 16 1 -0.000274397 -0.026704846 -0.007250222 ------------------------------------------------------------------- Cartesian Forces: Max 0.030114928 RMS 0.011269133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016249474 RMS 0.003970641 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 --- -0.00821 0.00186 0.01044 0.01257 0.01445 Eigenvalues --- 0.01519 0.01780 0.01996 0.02131 0.02291 Eigenvalues --- 0.02425 0.02617 0.02957 0.03162 0.03432 Eigenvalues --- 0.03828 0.04317 0.04863 0.05151 0.06251 Eigenvalues --- 0.08031 0.08468 0.09169 0.09245 0.10450 Eigenvalues --- 0.12132 0.12825 0.14078 0.24527 0.26842 Eigenvalues --- 0.27817 0.28775 0.33987 0.34051 0.34145 Eigenvalues --- 0.34305 0.34541 0.34579 0.47476 0.54272 Eigenvalues --- 0.56178 0.70018 Eigenvectors required to have negative eigenvalues: R15 R7 D43 D41 A24 1 0.34974 0.33667 0.22384 -0.22178 -0.21927 D23 A12 D37 D42 D5 1 0.21084 -0.21074 -0.21024 0.20696 -0.20632 RFO step: Lambda0=1.372471915D-03 Lambda=-2.92943795D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.01827545 RMS(Int)= 0.00032547 Iteration 2 RMS(Cart)= 0.00025139 RMS(Int)= 0.00019136 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54109 0.00209 0.00000 0.00406 0.00373 2.54482 R2 2.03551 -0.00219 0.00000 -0.00202 -0.00202 2.03349 R3 2.65837 0.01043 0.00000 0.00694 0.00704 2.66541 R4 4.56561 0.01235 0.00000 0.10183 0.10191 4.66752 R5 2.03461 -0.00221 0.00000 -0.00207 -0.00207 2.03255 R6 2.01717 -0.00239 0.00000 -0.00191 -0.00191 2.01526 R7 4.09433 0.01405 0.00000 0.03987 0.03975 4.13408 R8 3.80963 0.01460 0.00000 0.12386 0.12403 3.93367 R9 3.94183 0.01625 0.00000 0.11885 0.11885 4.06068 R10 2.54177 0.00203 0.00000 0.00419 0.00388 2.54565 R11 2.03563 -0.00218 0.00000 -0.00204 -0.00204 2.03360 R12 4.55117 0.01218 0.00000 0.10037 0.10047 4.65163 R13 2.03467 -0.00222 0.00000 -0.00206 -0.00206 2.03262 R14 2.01745 -0.00248 0.00000 -0.00174 -0.00174 2.01571 R15 4.09438 0.01356 0.00000 0.03625 0.03613 4.13052 R16 3.87018 0.01374 0.00000 0.11803 0.11819 3.98836 R17 3.99176 0.01531 0.00000 0.11359 0.11359 4.10535 R18 2.54923 0.00287 0.00000 0.00327 0.00317 2.55239 R19 2.00883 -0.00312 0.00000 -0.00107 -0.00096 2.00788 R20 2.03477 -0.00200 0.00000 -0.00216 -0.00216 2.03261 R21 2.03483 -0.00197 0.00000 -0.00222 -0.00222 2.03261 R22 2.00873 -0.00301 0.00000 -0.00139 -0.00127 2.00746 A1 2.09804 -0.00190 0.00000 -0.00476 -0.00482 2.09323 A2 2.12664 0.00067 0.00000 -0.00017 -0.00018 2.12646 A3 2.05320 0.00114 0.00000 0.00336 0.00330 2.05650 A4 1.83373 -0.00076 0.00000 -0.02149 -0.02140 1.81233 A5 1.80065 -0.00205 0.00000 -0.00782 -0.00794 1.79272 A6 2.12738 -0.00011 0.00000 -0.00399 -0.00412 2.12327 A7 2.13755 -0.00022 0.00000 -0.00294 -0.00323 2.13432 A8 1.76374 -0.00159 0.00000 -0.00532 -0.00541 1.75833 A9 2.00192 0.00030 0.00000 0.00219 0.00224 2.00416 A10 1.85007 -0.00016 0.00000 -0.00905 -0.00917 1.84091 A11 1.57276 0.00104 0.00000 -0.00814 -0.00797 1.56479 A12 1.74712 -0.00043 0.00000 0.03430 0.03428 1.78141 A13 2.12692 0.00071 0.00000 -0.00031 -0.00034 2.12658 A14 2.05290 0.00112 0.00000 0.00347 0.00343 2.05633 A15 1.78628 -0.00187 0.00000 -0.00669 -0.00680 1.77949 A16 2.09760 -0.00192 0.00000 -0.00484 -0.00489 2.09271 A17 1.81734 -0.00069 0.00000 -0.02156 -0.02146 1.79588 A18 2.12650 -0.00010 0.00000 -0.00388 -0.00399 2.12251 A19 2.13707 -0.00028 0.00000 -0.00322 -0.00351 2.13357 A20 1.75271 -0.00140 0.00000 -0.00417 -0.00426 1.74845 A21 2.00175 0.00035 0.00000 0.00215 0.00219 2.00395 A22 1.84641 -0.00018 0.00000 -0.00980 -0.00990 1.83651 A23 1.58697 0.00086 0.00000 -0.00930 -0.00914 1.57783 A24 1.77322 -0.00059 0.00000 0.03352 0.03351 1.80672 A25 1.91824 0.00046 0.00000 -0.00241 -0.00242 1.91583 A26 1.72541 -0.00099 0.00000 -0.01502 -0.01526 1.71015 A27 1.70858 0.00166 0.00000 -0.00034 -0.00021 1.70837 A28 1.70955 -0.00127 0.00000 0.03449 0.03456 1.74411 A29 1.45859 -0.00002 0.00000 -0.01130 -0.01141 1.44717 A30 2.12668 -0.00031 0.00000 -0.00435 -0.00504 2.12165 A31 2.11811 -0.00029 0.00000 -0.00121 -0.00116 2.11695 A32 2.02139 0.00052 0.00000 0.00106 0.00139 2.02278 A33 1.91883 0.00040 0.00000 -0.00250 -0.00249 1.91635 A34 1.74066 -0.00104 0.00000 -0.01601 -0.01627 1.72438 A35 1.72952 0.00156 0.00000 -0.00067 -0.00055 1.72897 A36 1.45504 0.00003 0.00000 -0.01218 -0.01228 1.44276 A37 1.67869 -0.00116 0.00000 0.03547 0.03555 1.71424 A38 2.11845 -0.00029 0.00000 -0.00118 -0.00114 2.11731 A39 2.12879 -0.00038 0.00000 -0.00438 -0.00509 2.12370 A40 2.02125 0.00059 0.00000 0.00142 0.00179 2.02304 A41 1.69370 0.00040 0.00000 -0.03776 -0.03775 1.65595 A42 1.69822 0.00037 0.00000 -0.03798 -0.03798 1.66024 D1 -0.02241 0.00033 0.00000 -0.00580 -0.00578 -0.02819 D2 -2.96049 0.00045 0.00000 0.02317 0.02316 -2.93734 D3 2.01780 -0.00119 0.00000 -0.02389 -0.02398 1.99382 D4 -3.05089 0.00119 0.00000 0.01066 0.01072 -3.04017 D5 0.29422 0.00131 0.00000 0.03963 0.03966 0.33387 D6 -1.01068 -0.00034 0.00000 -0.00743 -0.00748 -1.01816 D7 -0.00191 0.00013 0.00000 0.00061 0.00061 -0.00131 D8 3.02462 -0.00095 0.00000 -0.01635 -0.01647 3.00815 D9 1.04610 0.00061 0.00000 0.01279 0.01257 1.05867 D10 -3.03317 0.00116 0.00000 0.01716 0.01727 -3.01590 D11 -0.00664 0.00007 0.00000 0.00020 0.00020 -0.00644 D12 -1.98515 0.00163 0.00000 0.02934 0.02923 -1.95592 D13 -1.02468 -0.00062 0.00000 -0.01308 -0.01286 -1.03754 D14 2.00186 -0.00170 0.00000 -0.03005 -0.02993 1.97192 D15 0.02334 -0.00014 0.00000 -0.00091 -0.00090 0.02244 D16 3.09277 0.00089 0.00000 0.01190 0.01194 3.10471 D17 0.93195 0.00093 0.00000 0.02177 0.02145 0.95340 D18 0.84968 -0.00004 0.00000 0.00491 0.00495 0.85463 D19 3.09459 -0.00081 0.00000 -0.00739 -0.00720 3.08739 D20 3.08413 -0.00106 0.00000 -0.00668 -0.00669 3.07744 D21 -0.95414 -0.00183 0.00000 -0.01898 -0.01884 -0.97298 D22 3.04831 -0.00113 0.00000 -0.01036 -0.01042 3.03790 D23 -0.30602 -0.00125 0.00000 -0.03922 -0.03924 -0.34526 D24 1.02199 0.00024 0.00000 0.00744 0.00750 1.02949 D25 0.02467 -0.00022 0.00000 0.00649 0.00646 0.03113 D26 2.95352 -0.00034 0.00000 -0.02238 -0.02237 2.93116 D27 -2.00166 0.00115 0.00000 0.02428 0.02438 -1.97728 D28 -0.98478 -0.00076 0.00000 -0.01983 -0.01953 -1.00431 D29 -3.13138 -0.00090 0.00000 -0.01160 -0.01163 3.14018 D30 -0.90226 0.00018 0.00000 -0.00435 -0.00439 -0.90665 D31 -3.13747 0.00088 0.00000 0.00697 0.00679 -3.13067 D32 -3.12843 0.00107 0.00000 0.00652 0.00653 -3.12190 D33 0.91956 0.00176 0.00000 0.01784 0.01771 0.93727 D34 0.02995 -0.00008 0.00000 -0.00049 -0.00050 0.02945 D35 -0.45603 0.00215 0.00000 0.00932 0.00945 -0.44658 D36 -1.98744 0.00121 0.00000 0.02425 0.02441 -1.96304 D37 1.34526 0.00167 0.00000 0.05075 0.05083 1.39610 D38 0.50304 -0.00218 0.00000 -0.00998 -0.01011 0.49293 D39 0.01706 0.00005 0.00000 -0.00016 -0.00016 0.01690 D40 -1.51435 -0.00090 0.00000 0.01476 0.01480 -1.49955 D41 1.81835 -0.00043 0.00000 0.04127 0.04122 1.85958 D42 -1.32098 -0.00167 0.00000 -0.05036 -0.05044 -1.37142 D43 -1.80696 0.00056 0.00000 -0.04054 -0.04049 -1.84745 D44 2.94481 -0.00038 0.00000 -0.02561 -0.02553 2.91928 D45 -0.00567 0.00008 0.00000 0.00089 0.00089 -0.00477 D46 2.02594 -0.00123 0.00000 -0.02361 -0.02377 2.00217 D47 1.53995 0.00100 0.00000 -0.01380 -0.01382 1.52614 D48 0.00854 0.00006 0.00000 0.00113 0.00114 0.00968 D49 -2.94194 0.00052 0.00000 0.02763 0.02756 -2.91437 D50 -0.58750 0.00115 0.00000 0.01496 0.01442 -0.57307 D51 1.23600 0.00221 0.00000 0.03659 0.03608 1.27209 D52 -2.10022 0.00171 0.00000 0.01103 0.01054 -2.08968 D53 0.61863 -0.00132 0.00000 -0.01618 -0.01561 0.60301 D54 -1.21003 -0.00232 0.00000 -0.03807 -0.03754 -1.24757 D55 2.11269 -0.00179 0.00000 -0.01273 -0.01221 2.10048 Item Value Threshold Converged? Maximum Force 0.016249 0.000015 NO RMS Force 0.003971 0.000010 NO Maximum Displacement 0.100151 0.000060 NO RMS Displacement 0.018312 0.000040 NO Predicted change in Energy=-1.056502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221038 -0.267521 0.036570 2 6 0 -1.431650 -0.236097 -1.054016 3 1 0 -1.780652 -0.325511 1.016690 4 1 0 -0.359011 -0.241772 -0.974771 5 1 0 -1.807861 0.002832 -2.022858 6 6 0 -3.623359 -0.381613 -0.063005 7 6 0 -4.246969 -0.463654 -1.254247 8 1 0 -4.181190 -0.526948 0.845711 9 1 0 -5.304826 -0.644767 -1.325528 10 1 0 -3.785107 -0.145330 -2.161511 11 6 0 -3.301206 -2.260888 -2.062389 12 6 0 -1.957685 -2.140552 -1.993272 13 1 0 -3.878723 -2.541476 -1.215809 14 1 0 -3.811941 -2.285850 -3.008680 15 1 0 -1.357465 -2.057086 -2.881927 16 1 0 -1.427474 -2.317390 -1.089896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346662 0.000000 3 H 1.076076 2.101814 0.000000 4 H 2.119108 1.075577 2.448263 0.000000 5 H 2.117793 1.066432 3.057352 1.804850 0.000000 6 C 1.410473 2.409744 2.136459 3.392173 2.699047 7 C 2.410202 2.831589 3.355437 3.904300 2.599542 8 H 2.136401 3.354629 2.415035 4.243175 3.760591 9 H 3.392252 3.904130 4.243550 4.974588 3.624144 10 H 2.700518 2.602603 3.761817 3.627090 1.987631 11 C 3.089644 2.934593 3.941890 3.730449 2.712208 12 C 2.774501 2.187662 3.519316 2.682996 2.148818 13 H 3.080136 3.365875 3.781064 4.211307 3.378357 14 H 3.984741 3.699727 4.916570 4.498639 3.197850 15 H 3.530711 2.581232 4.286800 2.815940 2.276865 16 H 2.469946 2.081606 2.920620 2.337318 2.529534 6 7 8 9 10 6 C 0.000000 7 C 1.347100 0.000000 8 H 1.076134 2.101941 0.000000 9 H 2.119091 1.075614 2.447595 0.000000 10 H 2.117951 1.066665 3.057106 1.804952 0.000000 11 C 2.762788 2.185775 3.498281 2.677556 2.172458 12 C 3.097461 2.932399 3.950635 3.726474 2.710846 13 H 2.461539 2.110551 2.898219 2.375566 2.577718 14 H 3.512646 2.566648 4.252812 2.784755 2.302225 15 H 3.985951 3.679347 4.920369 4.471988 3.172894 16 H 3.102201 3.378298 3.812507 4.229308 3.380035 11 12 13 14 15 11 C 0.000000 12 C 1.350668 0.000000 13 H 1.062522 2.110823 0.000000 14 H 1.075611 2.119063 1.812234 0.000000 15 H 2.119270 1.075611 3.060608 2.468370 0.000000 16 H 2.111825 1.062301 2.464688 3.060785 1.812190 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 1.266123 0.703918 -0.263301 2 6 0 0.409927 1.418107 0.491922 3 1 0 1.893886 1.202847 -0.980882 4 1 0 0.350377 2.489469 0.417752 5 1 0 -0.093859 0.998754 1.333123 6 6 0 1.264608 -0.706545 -0.257908 7 6 0 0.407661 -1.413456 0.504061 8 1 0 1.886758 -1.212172 -0.975775 9 1 0 0.344934 -2.485082 0.436032 10 1 0 -0.086120 -0.988801 1.348823 11 6 0 -1.497978 -0.676503 -0.272503 12 6 0 -1.508192 0.673966 -0.251678 13 1 0 -1.010592 -1.217100 -1.046560 14 1 0 -2.149856 -1.249986 0.362407 15 1 0 -2.162121 1.217956 0.406646 16 1 0 -1.026297 1.247190 -1.005120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5128332 3.7967286 2.4048117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7222526164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.578684466 A.U. after 12 cycles Convg = 0.3944D-08 -V/T = 2.0003 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 0.001758223 0.011879463 0.006509804 2 6 0.005741958 0.023980077 0.001186347 3 1 0.000739763 -0.001727850 -0.001936248 4 1 -0.001465607 -0.000869484 0.001126921 5 1 0.001401732 0.012793657 0.001928648 6 6 -0.004668453 0.011248827 0.005810131 7 6 -0.009633556 0.021595399 -0.000193890 8 1 -0.000150456 -0.001700254 -0.001981779 9 1 0.001418460 -0.000583305 0.001333338 10 1 -0.003458386 0.011406762 0.001461056 11 6 0.003808316 -0.024142530 -0.002863829 12 6 0.000590958 -0.025148385 -0.003542426 13 1 0.003928643 -0.020719306 -0.004905694 14 1 0.001066676 0.002198107 0.000777505 15 1 -0.001515481 0.002098677 0.000649284 16 1 0.000437210 -0.022309854 -0.005359168 ------------------------------------------------------------------- Cartesian Forces: Max 0.025148385 RMS 0.009279611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012897998 RMS 0.003177136 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 --- -0.00602 0.00186 0.01039 0.01256 0.01393 Eigenvalues --- 0.01514 0.01776 0.01847 0.02123 0.02282 Eigenvalues --- 0.02397 0.02611 0.02808 0.03088 0.03426 Eigenvalues --- 0.03784 0.04311 0.04851 0.05136 0.06207 Eigenvalues --- 0.07995 0.08435 0.09143 0.09220 0.10414 Eigenvalues --- 0.12080 0.12772 0.14041 0.24327 0.26629 Eigenvalues --- 0.27627 0.28612 0.33986 0.34049 0.34143 Eigenvalues --- 0.34304 0.34537 0.34575 0.47424 0.54211 Eigenvalues --- 0.56136 0.70014 Eigenvectors required to have negative eigenvalues: R15 R7 A24 D43 D41 1 0.37481 0.36065 -0.21927 0.21888 -0.21606 D23 A12 D5 D37 D42 1 0.21339 -0.20889 -0.20813 -0.20487 0.20224 RFO step: Lambda0=3.674178426D-03 Lambda=-2.36362551D-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)= 0.02067499 RMS(Int)= 0.00057125 Iteration 2 RMS(Cart)= 0.00043155 RMS(Int)= 0.00033973 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00033973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54482 0.00115 0.00000 0.00648 0.00594 2.55077 R2 2.03349 -0.00137 0.00000 -0.00117 -0.00117 2.03232 R3 2.66541 0.00647 0.00000 -0.00220 -0.00210 2.66331 R4 4.66752 0.01035 0.00000 0.09698 0.09714 4.76466 R5 2.03255 -0.00137 0.00000 -0.00124 -0.00124 2.03130 R6 2.01526 -0.00129 0.00000 0.00142 0.00162 2.01688 R7 4.13408 0.01172 0.00000 -0.00818 -0.00853 4.12555 R8 3.93367 0.01221 0.00000 0.11556 0.11579 4.04946 R9 4.06068 0.01290 0.00000 0.10597 0.10598 4.16666 R10 2.54565 0.00105 0.00000 0.00639 0.00586 2.55151 R11 2.03360 -0.00137 0.00000 -0.00116 -0.00116 2.03243 R12 4.65163 0.01019 0.00000 0.09654 0.09672 4.74836 R13 2.03262 -0.00139 0.00000 -0.00123 -0.00123 2.03139 R14 2.01571 -0.00136 0.00000 0.00134 0.00153 2.01724 R15 4.13052 0.01139 0.00000 -0.01266 -0.01297 4.11755 R16 3.98836 0.01150 0.00000 0.11101 0.11122 4.09959 R17 4.10535 0.01213 0.00000 0.10227 0.10227 4.20762 R18 2.55239 0.00127 0.00000 0.00906 0.00895 2.56135 R19 2.00788 -0.00185 0.00000 0.00112 0.00141 2.00929 R20 2.03261 -0.00124 0.00000 -0.00163 -0.00163 2.03098 R21 2.03261 -0.00122 0.00000 -0.00167 -0.00167 2.03094 R22 2.00746 -0.00172 0.00000 0.00127 0.00156 2.00902 A1 2.09323 -0.00130 0.00000 -0.00311 -0.00328 2.08995 A2 2.12646 0.00063 0.00000 -0.00468 -0.00472 2.12174 A3 2.05650 0.00060 0.00000 0.00519 0.00515 2.06164 A4 1.81233 -0.00066 0.00000 -0.02826 -0.02801 1.78431 A5 1.79272 -0.00144 0.00000 -0.00620 -0.00654 1.78618 A6 2.12327 -0.00013 0.00000 -0.00379 -0.00399 2.11927 A7 2.13432 -0.00008 0.00000 -0.00292 -0.00348 2.13084 A8 1.75833 -0.00112 0.00000 -0.00321 -0.00342 1.75491 A9 2.00416 0.00022 0.00000 -0.00142 -0.00145 2.00271 A10 1.84091 -0.00016 0.00000 -0.01382 -0.01401 1.82690 A11 1.56479 0.00067 0.00000 -0.01529 -0.01494 1.54985 A12 1.78141 -0.00049 0.00000 0.05366 0.05334 1.83475 A13 2.12658 0.00067 0.00000 -0.00473 -0.00480 2.12178 A14 2.05633 0.00058 0.00000 0.00513 0.00509 2.06142 A15 1.77949 -0.00133 0.00000 -0.00422 -0.00454 1.77494 A16 2.09271 -0.00133 0.00000 -0.00318 -0.00335 2.08936 A17 1.79588 -0.00058 0.00000 -0.02949 -0.02921 1.76667 A18 2.12251 -0.00012 0.00000 -0.00383 -0.00404 2.11846 A19 2.13357 -0.00010 0.00000 -0.00300 -0.00355 2.13001 A20 1.74845 -0.00098 0.00000 -0.00186 -0.00206 1.74639 A21 2.00395 0.00025 0.00000 -0.00140 -0.00140 2.00254 A22 1.83651 -0.00015 0.00000 -0.01673 -0.01694 1.81957 A23 1.57783 0.00056 0.00000 -0.01830 -0.01796 1.55987 A24 1.80672 -0.00068 0.00000 0.05381 0.05351 1.86023 A25 1.91583 0.00021 0.00000 -0.00293 -0.00302 1.91281 A26 1.71015 -0.00086 0.00000 -0.01829 -0.01873 1.69142 A27 1.70837 0.00119 0.00000 -0.00388 -0.00351 1.70486 A28 1.74411 -0.00086 0.00000 0.05681 0.05671 1.80082 A29 1.44717 -0.00022 0.00000 -0.01691 -0.01704 1.43013 A30 2.12165 -0.00030 0.00000 -0.00563 -0.00679 2.11485 A31 2.11695 -0.00008 0.00000 -0.00302 -0.00299 2.11396 A32 2.02278 0.00035 0.00000 0.00057 0.00093 2.02371 A33 1.91635 0.00015 0.00000 -0.00163 -0.00168 1.91467 A34 1.72438 -0.00091 0.00000 -0.02028 -0.02075 1.70363 A35 1.72897 0.00108 0.00000 -0.00286 -0.00254 1.72644 A36 1.44276 -0.00017 0.00000 -0.01905 -0.01915 1.42361 A37 1.71424 -0.00073 0.00000 0.05692 0.05682 1.77106 A38 2.11731 -0.00008 0.00000 -0.00281 -0.00277 2.11454 A39 2.12370 -0.00037 0.00000 -0.00528 -0.00647 2.11723 A40 2.02304 0.00041 0.00000 0.00070 0.00111 2.02415 A41 1.65595 0.00008 0.00000 -0.05637 -0.05628 1.59967 A42 1.66024 0.00002 0.00000 -0.05599 -0.05592 1.60432 D1 -0.02819 0.00018 0.00000 -0.00858 -0.00852 -0.03671 D2 -2.93734 0.00007 0.00000 0.03506 0.03509 -2.90225 D3 1.99382 -0.00096 0.00000 -0.03070 -0.03097 1.96285 D4 -3.04017 0.00083 0.00000 0.01495 0.01507 -3.02509 D5 0.33387 0.00073 0.00000 0.05859 0.05868 0.39255 D6 -1.01816 -0.00031 0.00000 -0.00717 -0.00738 -1.02553 D7 -0.00131 0.00010 0.00000 0.00013 0.00012 -0.00119 D8 3.00815 -0.00071 0.00000 -0.02423 -0.02440 2.98375 D9 1.05867 0.00060 0.00000 0.01203 0.01170 1.07037 D10 -3.01590 0.00087 0.00000 0.02376 0.02393 -2.99197 D11 -0.00644 0.00007 0.00000 -0.00060 -0.00060 -0.00704 D12 -1.95592 0.00138 0.00000 0.03566 0.03550 -1.92042 D13 -1.03754 -0.00062 0.00000 -0.01261 -0.01229 -1.04982 D14 1.97192 -0.00143 0.00000 -0.03696 -0.03681 1.93512 D15 0.02244 -0.00012 0.00000 -0.00070 -0.00071 0.02173 D16 3.10471 0.00051 0.00000 0.01689 0.01689 3.12160 D17 0.95340 0.00076 0.00000 0.02603 0.02558 0.97898 D18 0.85463 -0.00016 0.00000 0.00831 0.00850 0.86313 D19 3.08739 -0.00070 0.00000 -0.00744 -0.00716 3.08023 D20 3.07744 -0.00093 0.00000 -0.00377 -0.00377 3.07368 D21 -0.97298 -0.00147 0.00000 -0.01952 -0.01942 -0.99240 D22 3.03790 -0.00078 0.00000 -0.01585 -0.01595 3.02194 D23 -0.34526 -0.00064 0.00000 -0.05830 -0.05839 -0.40365 D24 1.02949 0.00022 0.00000 0.00870 0.00894 1.03842 D25 0.03113 -0.00010 0.00000 0.00839 0.00833 0.03946 D26 2.93116 0.00003 0.00000 -0.03407 -0.03410 2.89705 D27 -1.97728 0.00090 0.00000 0.03294 0.03322 -1.94406 D28 -1.00431 -0.00062 0.00000 -0.02439 -0.02400 -1.02831 D29 3.14018 -0.00049 0.00000 -0.01660 -0.01661 3.12356 D30 -0.90665 0.00028 0.00000 -0.00847 -0.00864 -0.91530 D31 -3.13067 0.00076 0.00000 0.00659 0.00633 -3.12435 D32 -3.12190 0.00095 0.00000 0.00390 0.00388 -3.11801 D33 0.93727 0.00143 0.00000 0.01895 0.01885 0.95612 D34 0.02945 -0.00008 0.00000 -0.00009 -0.00011 0.02934 D35 -0.44658 0.00151 0.00000 0.00596 0.00649 -0.44008 D36 -1.96304 0.00107 0.00000 0.03046 0.03085 -1.93219 D37 1.39610 0.00123 0.00000 0.07181 0.07210 1.46820 D38 0.49293 -0.00157 0.00000 -0.00643 -0.00695 0.48598 D39 0.01690 0.00002 0.00000 -0.00037 -0.00035 0.01655 D40 -1.49955 -0.00041 0.00000 0.02413 0.02400 -1.47555 D41 1.85958 -0.00025 0.00000 0.06548 0.06526 1.92483 D42 -1.37142 -0.00124 0.00000 -0.07118 -0.07148 -1.44290 D43 -1.84745 0.00036 0.00000 -0.06512 -0.06488 -1.91232 D44 2.91928 -0.00008 0.00000 -0.04063 -0.04052 2.87876 D45 -0.00477 0.00008 0.00000 0.00072 0.00073 -0.00404 D46 2.00217 -0.00112 0.00000 -0.02892 -0.02932 1.97285 D47 1.52614 0.00047 0.00000 -0.02286 -0.02272 1.50342 D48 0.00968 0.00003 0.00000 0.00164 0.00164 0.01132 D49 -2.91437 0.00020 0.00000 0.04299 0.04289 -2.87148 D50 -0.57307 0.00093 0.00000 0.01249 0.01147 -0.56160 D51 1.27209 0.00169 0.00000 0.04479 0.04401 1.31609 D52 -2.08968 0.00154 0.00000 0.00428 0.00349 -2.08620 D53 0.60301 -0.00109 0.00000 -0.01314 -0.01211 0.59090 D54 -1.24757 -0.00179 0.00000 -0.04683 -0.04604 -1.29361 D55 2.10048 -0.00158 0.00000 -0.00722 -0.00641 2.09407 Item Value Threshold Converged? Maximum Force 0.012898 0.000015 NO RMS Force 0.003177 0.000010 NO Maximum Displacement 0.106572 0.000060 NO RMS Displacement 0.020758 0.000040 NO Predicted change in Energy=-7.136063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221778 -0.257172 0.031795 2 6 0 -1.435029 -0.231009 -1.064708 3 1 0 -1.775216 -0.332433 1.007259 4 1 0 -0.363168 -0.250300 -0.986019 5 1 0 -1.807576 0.054861 -2.023139 6 6 0 -3.622926 -0.371741 -0.068043 7 6 0 -4.241495 -0.459126 -1.265029 8 1 0 -4.183567 -0.536026 0.834969 9 1 0 -5.295962 -0.655197 -1.337173 10 1 0 -3.792355 -0.095358 -2.162497 11 6 0 -3.305354 -2.264916 -2.046328 12 6 0 -1.957091 -2.144479 -1.976968 13 1 0 -3.872076 -2.596136 -1.209870 14 1 0 -3.814168 -2.275174 -2.992947 15 1 0 -1.361242 -2.045633 -2.865920 16 1 0 -1.427152 -2.373786 -1.084320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349807 0.000000 3 H 1.075458 2.102155 0.000000 4 H 2.119063 1.074918 2.444132 0.000000 5 H 2.119359 1.067288 3.055217 1.804177 0.000000 6 C 1.409365 2.408327 2.138189 3.388724 2.701830 7 C 2.408692 2.822839 3.355872 3.893954 2.600553 8 H 2.138098 3.355037 2.423074 4.241826 3.763411 9 H 3.388673 3.893710 4.242191 4.961825 3.625406 10 H 2.703297 2.603946 3.764626 3.628696 1.995328 11 C 3.086060 2.932315 3.924309 3.720133 2.761384 12 C 2.768956 2.183149 3.496026 2.666549 2.204900 13 H 3.120251 3.399132 3.799583 4.226759 3.457073 14 H 3.969521 3.681986 4.892158 4.476302 3.224283 15 H 3.512246 2.557865 4.255343 2.784493 2.306853 16 H 2.521348 2.142881 2.943293 2.377166 2.631431 6 7 8 9 10 6 C 0.000000 7 C 1.350200 0.000000 8 H 1.075518 2.102204 0.000000 9 H 2.118982 1.074964 2.443322 0.000000 10 H 2.119394 1.067475 3.054839 1.804276 0.000000 11 C 2.756551 2.178914 3.473066 2.656429 2.226578 12 C 3.092183 2.926735 3.930815 3.711517 2.757084 13 H 2.512723 2.169407 2.919323 2.410581 2.677265 14 H 3.494952 2.542899 4.220667 2.749841 2.332749 15 H 3.968027 3.657282 4.892955 4.444367 3.195104 16 H 3.140449 3.408681 3.828688 4.240892 3.456571 11 12 13 14 15 11 C 0.000000 12 C 1.355407 0.000000 13 H 1.063270 2.111776 0.000000 14 H 1.074748 2.120856 1.812659 0.000000 15 H 2.121176 1.074729 3.057751 2.466915 0.000000 16 H 2.113044 1.063126 2.458222 3.057846 1.812768 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 1.269524 0.694689 -0.270868 2 6 0 0.420653 1.411704 0.495479 3 1 0 1.875561 1.193480 -1.006080 4 1 0 0.357998 2.481562 0.412240 5 1 0 -0.035694 1.004125 1.369967 6 6 0 1.257524 -0.714612 -0.265090 7 6 0 0.397306 -1.411010 0.508275 8 1 0 1.849863 -1.229452 -1.000491 9 1 0 0.314927 -2.480040 0.431230 10 1 0 -0.042906 -0.991131 1.385440 11 6 0 -1.498655 -0.669477 -0.268338 12 6 0 -1.499324 0.685779 -0.248065 13 1 0 -1.068345 -1.207573 -1.078171 14 1 0 -2.136557 -1.235128 0.386034 15 1 0 -2.130005 1.231389 0.429869 16 1 0 -1.067005 1.250326 -1.038395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4997307 3.7973801 2.4154281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5180144887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.585931029 A.U. after 11 cycles Convg = 0.9656D-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 -0.002849480 0.009900356 0.006725898 2 6 0.005219314 0.017917967 -0.002583377 3 1 0.000323702 -0.001551094 -0.001270272 4 1 -0.000912139 -0.000393701 0.001062632 5 1 0.001132596 0.010073205 0.001643081 6 6 0.000181411 0.009967765 0.006892319 7 6 -0.007861734 0.015736984 -0.003587312 8 1 0.000128023 -0.001418074 -0.001265457 9 1 0.000779036 -0.000069686 0.001214446 10 1 -0.002715625 0.008840952 0.001180922 11 6 0.001302111 -0.017376848 -0.000950921 12 6 0.001972817 -0.018027479 -0.000957830 13 1 0.002966541 -0.017769026 -0.004280126 14 1 0.000614278 0.001721412 0.000499821 15 1 -0.000958150 0.001630888 0.000443570 16 1 0.000677299 -0.019183622 -0.004767394 ------------------------------------------------------------------- Cartesian Forces: Max 0.019183622 RMS 0.007296802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009985057 RMS 0.002486477 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 --- -0.01208 0.00186 0.01032 0.01253 0.01470 Eigenvalues --- 0.01528 0.01770 0.01989 0.02128 0.02280 Eigenvalues --- 0.02413 0.02603 0.02799 0.03136 0.03417 Eigenvalues --- 0.03811 0.04302 0.04832 0.05105 0.06137 Eigenvalues --- 0.07935 0.08377 0.09102 0.09179 0.10380 Eigenvalues --- 0.11994 0.12686 0.13980 0.23984 0.26265 Eigenvalues --- 0.27297 0.28320 0.33985 0.34045 0.34141 Eigenvalues --- 0.34302 0.34530 0.34569 0.47285 0.54104 Eigenvalues --- 0.56063 0.70002 Eigenvectors required to have negative eigenvalues: R15 R7 D43 D41 D23 1 0.36287 0.35418 0.21857 -0.21808 0.21407 A24 D37 D5 D42 A12 1 -0.21321 -0.21318 -0.21096 0.20951 -0.20924 RFO step: Lambda0=1.720422374D-04 Lambda=-1.61418951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.01759234 RMS(Int)= 0.00016742 Iteration 2 RMS(Cart)= 0.00013126 RMS(Int)= 0.00010836 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55077 0.00314 0.00000 0.00435 0.00418 2.55494 R2 2.03232 -0.00091 0.00000 -0.00086 -0.00086 2.03146 R3 2.66331 0.00232 0.00000 0.00337 0.00345 2.66676 R4 4.76466 0.00889 0.00000 0.11229 0.11231 4.87697 R5 2.03130 -0.00082 0.00000 -0.00071 -0.00071 2.03059 R6 2.01688 -0.00144 0.00000 -0.00270 -0.00283 2.01406 R7 4.12555 0.00833 0.00000 0.06812 0.06814 4.19369 R8 4.04946 0.00974 0.00000 0.12801 0.12808 4.17754 R9 4.16666 0.00999 0.00000 0.10838 0.10841 4.27506 R10 2.55151 0.00313 0.00000 0.00462 0.00448 2.55598 R11 2.03243 -0.00091 0.00000 -0.00091 -0.00091 2.03152 R12 4.74836 0.00867 0.00000 0.10874 0.10876 4.85711 R13 2.03139 -0.00083 0.00000 -0.00071 -0.00071 2.03068 R14 2.01724 -0.00141 0.00000 -0.00229 -0.00241 2.01482 R15 4.11755 0.00815 0.00000 0.07006 0.07007 4.18762 R16 4.09959 0.00912 0.00000 0.11885 0.11893 4.21852 R17 4.20762 0.00929 0.00000 0.09760 0.09764 4.30526 R18 2.56135 0.00231 0.00000 -0.00013 -0.00021 2.56114 R19 2.00929 -0.00150 0.00000 0.00019 0.00021 2.00950 R20 2.03098 -0.00075 0.00000 -0.00062 -0.00062 2.03036 R21 2.03094 -0.00075 0.00000 -0.00069 -0.00069 2.03025 R22 2.00902 -0.00157 0.00000 -0.00068 -0.00063 2.00838 A1 2.08995 -0.00080 0.00000 -0.00414 -0.00417 2.08578 A2 2.12174 0.00069 0.00000 0.00447 0.00447 2.12621 A3 2.06164 0.00004 0.00000 -0.00155 -0.00158 2.06007 A4 1.78431 -0.00049 0.00000 -0.01407 -0.01405 1.77027 A5 1.78618 -0.00078 0.00000 -0.00545 -0.00545 1.78073 A6 2.11927 -0.00015 0.00000 -0.00497 -0.00502 2.11426 A7 2.13084 -0.00023 0.00000 -0.00367 -0.00380 2.12704 A8 1.75491 -0.00111 0.00000 -0.00646 -0.00648 1.74843 A9 2.00271 0.00032 0.00000 0.00499 0.00505 2.00776 A10 1.82690 -0.00002 0.00000 -0.00218 -0.00224 1.82466 A11 1.54985 0.00063 0.00000 -0.00068 -0.00061 1.54925 A12 1.83475 0.00007 0.00000 0.01319 0.01330 1.84805 A13 2.12178 0.00066 0.00000 0.00411 0.00410 2.12588 A14 2.06142 0.00009 0.00000 -0.00109 -0.00108 2.06034 A15 1.77494 -0.00074 0.00000 -0.00687 -0.00685 1.76810 A16 2.08936 -0.00082 0.00000 -0.00422 -0.00426 2.08510 A17 1.76667 -0.00039 0.00000 -0.01021 -0.01021 1.75646 A18 2.11846 -0.00014 0.00000 -0.00433 -0.00434 2.11412 A19 2.13001 -0.00026 0.00000 -0.00399 -0.00410 2.12591 A20 1.74639 -0.00102 0.00000 -0.00610 -0.00611 1.74027 A21 2.00254 0.00034 0.00000 0.00469 0.00471 2.00725 A22 1.81957 0.00011 0.00000 0.00264 0.00260 1.82217 A23 1.55987 0.00063 0.00000 0.00292 0.00299 1.56286 A24 1.86023 -0.00014 0.00000 0.00708 0.00720 1.86743 A25 1.91281 0.00015 0.00000 -0.00132 -0.00128 1.91153 A26 1.69142 -0.00092 0.00000 -0.01524 -0.01532 1.67610 A27 1.70486 0.00090 0.00000 0.00400 0.00392 1.70878 A28 1.80082 -0.00022 0.00000 0.01804 0.01820 1.81902 A29 1.43013 -0.00032 0.00000 -0.01149 -0.01154 1.41859 A30 2.11485 -0.00051 0.00000 -0.00192 -0.00222 2.11264 A31 2.11396 0.00014 0.00000 0.00064 0.00068 2.11464 A32 2.02371 0.00029 0.00000 -0.00167 -0.00148 2.02223 A33 1.91467 0.00003 0.00000 -0.00370 -0.00366 1.91101 A34 1.70363 -0.00094 0.00000 -0.01519 -0.01531 1.68832 A35 1.72644 0.00073 0.00000 0.00045 0.00040 1.72684 A36 1.42361 -0.00024 0.00000 -0.01018 -0.01026 1.41335 A37 1.77106 -0.00006 0.00000 0.02298 0.02314 1.79420 A38 2.11454 0.00013 0.00000 0.00018 0.00018 2.11472 A39 2.11723 -0.00056 0.00000 -0.00254 -0.00287 2.11436 A40 2.02415 0.00034 0.00000 -0.00103 -0.00081 2.02334 A41 1.59967 -0.00016 0.00000 -0.02636 -0.02630 1.57337 A42 1.60432 -0.00025 0.00000 -0.02934 -0.02929 1.57503 D1 -0.03671 -0.00006 0.00000 -0.00783 -0.00783 -0.04454 D2 -2.90225 0.00015 0.00000 0.00768 0.00763 -2.89462 D3 1.96285 -0.00100 0.00000 -0.01788 -0.01789 1.94497 D4 -3.02509 0.00049 0.00000 0.00183 0.00186 -3.02323 D5 0.39255 0.00069 0.00000 0.01734 0.01732 0.40987 D6 -1.02553 -0.00045 0.00000 -0.00823 -0.00820 -1.03373 D7 -0.00119 0.00010 0.00000 0.00182 0.00182 0.00063 D8 2.98375 -0.00053 0.00000 -0.00734 -0.00738 2.97636 D9 1.07037 0.00038 0.00000 0.00982 0.00967 1.08003 D10 -2.99197 0.00071 0.00000 0.01155 0.01160 -2.98037 D11 -0.00704 0.00008 0.00000 0.00239 0.00240 -0.00464 D12 -1.92042 0.00099 0.00000 0.01955 0.01945 -1.90097 D13 -1.04982 -0.00039 0.00000 -0.00985 -0.00966 -1.05949 D14 1.93512 -0.00102 0.00000 -0.01901 -0.01887 1.91625 D15 0.02173 -0.00011 0.00000 -0.00185 -0.00182 0.01992 D16 3.12160 0.00039 0.00000 0.00370 0.00372 3.12532 D17 0.97898 0.00085 0.00000 0.01320 0.01301 0.99199 D18 0.86313 -0.00011 0.00000 0.00210 0.00207 0.86520 D19 3.08023 -0.00046 0.00000 -0.00766 -0.00751 3.07272 D20 3.07368 -0.00080 0.00000 -0.00739 -0.00743 3.06624 D21 -0.99240 -0.00116 0.00000 -0.01715 -0.01702 -1.00942 D22 3.02194 -0.00039 0.00000 0.00061 0.00058 3.02253 D23 -0.40365 -0.00059 0.00000 -0.01435 -0.01430 -0.41796 D24 1.03842 0.00029 0.00000 0.00382 0.00381 1.04223 D25 0.03946 0.00017 0.00000 0.00962 0.00962 0.04908 D26 2.89705 -0.00003 0.00000 -0.00534 -0.00526 2.89179 D27 -1.94406 0.00085 0.00000 0.01283 0.01285 -1.93121 D28 -1.02831 -0.00064 0.00000 -0.00876 -0.00854 -1.03685 D29 3.12356 -0.00032 0.00000 -0.00131 -0.00128 3.12228 D30 -0.91530 0.00029 0.00000 0.00192 0.00196 -0.91333 D31 -3.12435 0.00056 0.00000 0.00986 0.00975 -3.11459 D32 -3.11801 0.00085 0.00000 0.00837 0.00844 -3.10958 D33 0.95612 0.00112 0.00000 0.01631 0.01623 0.97235 D34 0.02934 -0.00010 0.00000 -0.00217 -0.00218 0.02716 D35 -0.44008 0.00121 0.00000 0.00922 0.00911 -0.43098 D36 -1.93219 0.00105 0.00000 0.02088 0.02089 -1.91130 D37 1.46820 0.00143 0.00000 0.03684 0.03680 1.50499 D38 0.48598 -0.00129 0.00000 -0.01193 -0.01183 0.47415 D39 0.01655 0.00002 0.00000 -0.00054 -0.00054 0.01601 D40 -1.47555 -0.00014 0.00000 0.01113 0.01124 -1.46431 D41 1.92483 0.00025 0.00000 0.02708 0.02715 1.95198 D42 -1.44290 -0.00145 0.00000 -0.03613 -0.03610 -1.47899 D43 -1.91232 -0.00014 0.00000 -0.02474 -0.02481 -1.93713 D44 2.87876 -0.00030 0.00000 -0.01308 -0.01303 2.86573 D45 -0.00404 0.00008 0.00000 0.00288 0.00288 -0.00116 D46 1.97285 -0.00112 0.00000 -0.02296 -0.02296 1.94989 D47 1.50342 0.00019 0.00000 -0.01157 -0.01167 1.49175 D48 0.01132 0.00003 0.00000 0.00010 0.00011 0.01143 D49 -2.87148 0.00042 0.00000 0.01605 0.01602 -2.85547 D50 -0.56160 0.00038 0.00000 0.00760 0.00737 -0.55423 D51 1.31609 0.00112 0.00000 0.02454 0.02428 1.34037 D52 -2.08620 0.00079 0.00000 0.01237 0.01214 -2.07406 D53 0.59090 -0.00054 0.00000 -0.01081 -0.01048 0.58041 D54 -1.29361 -0.00117 0.00000 -0.02653 -0.02620 -1.31981 D55 2.09407 -0.00078 0.00000 -0.01155 -0.01124 2.08283 Item Value Threshold Converged? Maximum Force 0.009985 0.000015 NO RMS Force 0.002486 0.000010 NO Maximum Displacement 0.096246 0.000060 NO RMS Displacement 0.017589 0.000040 NO Predicted change in Energy=-6.796609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222270 -0.243341 0.030907 2 6 0 -1.430253 -0.214266 -1.064453 3 1 0 -1.775813 -0.330362 1.004936 4 1 0 -0.359522 -0.235795 -0.976656 5 1 0 -1.798655 0.089287 -2.017369 6 6 0 -3.625343 -0.357465 -0.068163 7 6 0 -4.250751 -0.444432 -1.264299 8 1 0 -4.183416 -0.530557 0.834221 9 1 0 -5.305634 -0.639518 -1.326761 10 1 0 -3.808227 -0.068327 -2.158444 11 6 0 -3.302057 -2.286935 -2.049015 12 6 0 -1.953872 -2.167321 -1.978933 13 1 0 -3.864880 -2.642725 -1.219908 14 1 0 -3.812149 -2.282669 -2.994618 15 1 0 -1.358847 -2.054482 -2.866327 16 1 0 -1.424468 -2.424717 -1.094058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352017 0.000000 3 H 1.075001 2.101251 0.000000 4 H 2.117799 1.074541 2.437525 0.000000 5 H 2.117906 1.065792 3.051385 1.805510 0.000000 6 C 1.411188 2.414853 2.138465 3.392013 2.708464 7 C 2.415105 2.836922 3.359726 3.907421 2.620066 8 H 2.138667 3.359301 2.421935 4.241265 3.768668 9 H 3.392249 3.907457 4.241700 4.974896 3.647876 10 H 2.709086 2.621617 3.769130 3.649416 2.020674 11 C 3.109388 2.961245 3.934998 3.743748 2.812054 12 C 2.795210 2.219206 3.508503 2.697648 2.262266 13 H 3.165400 3.442236 3.828989 4.259111 3.516976 14 H 3.979997 3.698278 4.894343 4.492494 3.261188 15 H 3.524159 2.576479 4.258300 2.806623 2.347319 16 H 2.580783 2.210657 2.985890 2.437062 2.704206 6 7 8 9 10 6 C 0.000000 7 C 1.352568 0.000000 8 H 1.075037 2.101366 0.000000 9 H 2.118254 1.074587 2.437435 0.000000 10 H 2.118094 1.066198 3.051306 1.805598 0.000000 11 C 2.784087 2.215991 3.489227 2.692574 2.278246 12 C 3.117761 2.958835 3.945086 3.740832 2.806534 13 H 2.570274 2.232344 2.963472 2.469824 2.740728 14 H 3.507912 2.562322 4.227026 2.777083 2.366963 15 H 3.980778 3.677209 4.898428 4.466488 3.231930 16 H 3.189019 3.455198 3.862370 4.278380 3.516789 11 12 13 14 15 11 C 0.000000 12 C 1.355295 0.000000 13 H 1.063379 2.110470 0.000000 14 H 1.074420 2.120876 1.811634 0.000000 15 H 2.120873 1.074362 3.055639 2.467229 0.000000 16 H 2.110988 1.062792 2.453361 3.055050 1.811716 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 1.268502 0.704362 -0.281351 2 6 0 0.428787 1.420762 0.499418 3 1 0 1.850297 1.206376 -1.033098 4 1 0 0.362232 2.489458 0.409431 5 1 0 0.004759 1.015793 1.389425 6 6 0 1.267705 -0.706815 -0.275919 7 6 0 0.426172 -1.416137 0.510291 8 1 0 1.845380 -1.215545 -1.026378 9 1 0 0.357828 -2.485401 0.428183 10 1 0 0.008276 -1.004846 1.400787 11 6 0 -1.516200 -0.678860 -0.260572 12 6 0 -1.526276 0.676257 -0.241063 13 1 0 -1.117419 -1.212433 -1.089455 14 1 0 -2.128853 -1.249123 0.413100 15 1 0 -2.139304 1.217719 0.455550 16 1 0 -1.135335 1.240582 -1.052375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4584379 3.7174115 2.3807853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2597912254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.593098723 A.U. after 12 cycles Convg = 0.4651D-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 0.001070861 0.008006543 0.002296498 2 6 0.002713712 0.016658129 0.003731924 3 1 0.000251982 -0.001459143 -0.000784719 4 1 -0.000614369 -0.000539690 0.000622064 5 1 0.000456910 0.006738121 -0.000453736 6 6 -0.002829260 0.007425729 0.001629883 7 6 -0.005803557 0.015513797 0.003127600 8 1 0.000141947 -0.001341170 -0.000754256 9 1 0.000612574 -0.000455802 0.000763428 10 1 -0.001388491 0.005882899 -0.000571214 11 6 0.005363362 -0.016007509 -0.002134804 12 6 -0.002511144 -0.016752665 -0.002652790 13 1 0.001779840 -0.013643167 -0.002740705 14 1 0.000373437 0.002372731 0.000371425 15 1 -0.000768294 0.002215141 0.000322708 16 1 0.001150488 -0.014613945 -0.002773306 ------------------------------------------------------------------- Cartesian Forces: Max 0.016752665 RMS 0.006164102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008081378 RMS 0.002006295 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 --- -0.01465 0.00185 0.01030 0.01160 0.01257 Eigenvalues --- 0.01509 0.01666 0.01768 0.02115 0.02265 Eigenvalues --- 0.02357 0.02601 0.02696 0.03096 0.03411 Eigenvalues --- 0.03704 0.04296 0.04822 0.05099 0.06094 Eigenvalues --- 0.07901 0.08351 0.09085 0.09162 0.10349 Eigenvalues --- 0.11954 0.12654 0.13955 0.23860 0.26133 Eigenvalues --- 0.27126 0.28176 0.33984 0.34043 0.34139 Eigenvalues --- 0.34302 0.34528 0.34567 0.47053 0.54060 Eigenvalues --- 0.55997 0.69979 Eigenvectors required to have negative eigenvalues: R15 R7 A24 D23 A12 1 0.44402 0.43221 -0.21313 0.20701 -0.20151 D5 D43 D41 A28 D37 1 -0.19922 0.17702 -0.17403 -0.16708 -0.16306 RFO step: Lambda0=6.607066429D-03 Lambda=-1.18292703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.02504177 RMS(Int)= 0.00087991 Iteration 2 RMS(Cart)= 0.00065533 RMS(Int)= 0.00051199 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00051199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55494 -0.00086 0.00000 0.00982 0.00909 2.56403 R2 2.03146 -0.00049 0.00000 -0.00069 -0.00069 2.03077 R3 2.66676 0.00285 0.00000 -0.01391 -0.01376 2.65300 R4 4.87697 0.00681 0.00000 0.07854 0.07876 4.95573 R5 2.03059 -0.00055 0.00000 -0.00076 -0.00076 2.02983 R6 2.01406 0.00028 0.00000 0.00535 0.00573 2.01979 R7 4.19369 0.00791 0.00000 -0.07231 -0.07274 4.12095 R8 4.17754 0.00808 0.00000 0.08583 0.08601 4.26355 R9 4.27506 0.00742 0.00000 0.07511 0.07512 4.35018 R10 2.55598 -0.00108 0.00000 0.00927 0.00853 2.56451 R11 2.03152 -0.00049 0.00000 -0.00067 -0.00067 2.03086 R12 4.85711 0.00671 0.00000 0.08004 0.08026 4.93738 R13 2.03068 -0.00056 0.00000 -0.00075 -0.00075 2.02993 R14 2.01482 0.00016 0.00000 0.00483 0.00524 2.02007 R15 4.18762 0.00779 0.00000 -0.07922 -0.07957 4.10805 R16 4.21852 0.00762 0.00000 0.08356 0.08372 4.30224 R17 4.30526 0.00695 0.00000 0.07454 0.07451 4.37977 R18 2.56114 -0.00107 0.00000 0.01701 0.01686 2.57800 R19 2.00950 -0.00045 0.00000 0.00257 0.00304 2.01254 R20 2.03036 -0.00049 0.00000 -0.00143 -0.00143 2.02892 R21 2.03025 -0.00046 0.00000 -0.00141 -0.00141 2.02885 R22 2.00838 -0.00016 0.00000 0.00345 0.00388 2.01227 A1 2.08578 -0.00060 0.00000 -0.00135 -0.00161 2.08417 A2 2.12621 0.00041 0.00000 -0.01042 -0.01053 2.11568 A3 2.06007 0.00014 0.00000 0.00776 0.00772 2.06779 A4 1.77027 -0.00043 0.00000 -0.02988 -0.02940 1.74086 A5 1.78073 -0.00080 0.00000 -0.00464 -0.00518 1.77555 A6 2.11426 -0.00007 0.00000 -0.00340 -0.00368 2.11058 A7 2.12704 0.00022 0.00000 -0.00376 -0.00475 2.12229 A8 1.74843 -0.00038 0.00000 0.00040 0.00007 1.74850 A9 2.00776 -0.00002 0.00000 -0.00708 -0.00733 2.00044 A10 1.82466 -0.00017 0.00000 -0.01756 -0.01783 1.80683 A11 1.54925 0.00019 0.00000 -0.02042 -0.01995 1.52929 A12 1.84805 -0.00084 0.00000 0.07110 0.07048 1.91854 A13 2.12588 0.00049 0.00000 -0.01029 -0.01043 2.11545 A14 2.06034 0.00007 0.00000 0.00737 0.00732 2.06766 A15 1.76810 -0.00074 0.00000 -0.00108 -0.00163 1.76646 A16 2.08510 -0.00062 0.00000 -0.00142 -0.00167 2.08343 A17 1.75646 -0.00033 0.00000 -0.03324 -0.03270 1.72376 A18 2.11412 -0.00010 0.00000 -0.00405 -0.00435 2.10977 A19 2.12591 0.00028 0.00000 -0.00338 -0.00438 2.12154 A20 1.74027 -0.00027 0.00000 0.00227 0.00192 1.74220 A21 2.00725 -0.00004 0.00000 -0.00679 -0.00695 2.00030 A22 1.82217 -0.00017 0.00000 -0.02388 -0.02422 1.79795 A23 1.56286 0.00014 0.00000 -0.02663 -0.02616 1.53670 A24 1.86743 -0.00105 0.00000 0.07396 0.07333 1.94076 A25 1.91153 -0.00005 0.00000 -0.00339 -0.00359 1.90793 A26 1.67610 -0.00058 0.00000 -0.01738 -0.01798 1.65812 A27 1.70878 0.00060 0.00000 -0.00679 -0.00614 1.70264 A28 1.81902 -0.00040 0.00000 0.07785 0.07755 1.89657 A29 1.41859 -0.00049 0.00000 -0.01848 -0.01866 1.39992 A30 2.11264 -0.00009 0.00000 -0.00914 -0.01079 2.10184 A31 2.11464 0.00002 0.00000 -0.00604 -0.00610 2.10854 A32 2.02223 0.00013 0.00000 0.00047 0.00047 2.02271 A33 1.91101 -0.00005 0.00000 -0.00047 -0.00061 1.91040 A34 1.68832 -0.00063 0.00000 -0.02078 -0.02140 1.66692 A35 1.72684 0.00053 0.00000 -0.00432 -0.00381 1.72302 A36 1.41335 -0.00046 0.00000 -0.02201 -0.02210 1.39125 A37 1.79420 -0.00027 0.00000 0.07566 0.07536 1.86956 A38 2.11472 0.00002 0.00000 -0.00544 -0.00546 2.10926 A39 2.11436 -0.00014 0.00000 -0.00787 -0.00949 2.10487 A40 2.02334 0.00016 0.00000 -0.00001 0.00010 2.02344 A41 1.57337 -0.00023 0.00000 -0.07235 -0.07214 1.50123 A42 1.57503 -0.00031 0.00000 -0.07045 -0.07029 1.50475 D1 -0.04454 0.00004 0.00000 -0.01034 -0.01025 -0.05479 D2 -2.89462 -0.00049 0.00000 0.05025 0.05028 -2.84434 D3 1.94497 -0.00048 0.00000 -0.03371 -0.03421 1.91075 D4 -3.02323 0.00042 0.00000 0.01807 0.01821 -3.00503 D5 0.40987 -0.00011 0.00000 0.07866 0.07874 0.48861 D6 -1.03373 -0.00010 0.00000 -0.00530 -0.00575 -1.03949 D7 0.00063 0.00005 0.00000 -0.00071 -0.00071 -0.00008 D8 2.97636 -0.00038 0.00000 -0.03091 -0.03112 2.94524 D9 1.08003 0.00046 0.00000 0.00673 0.00627 1.08630 D10 -2.98037 0.00049 0.00000 0.02808 0.02831 -2.95206 D11 -0.00464 0.00006 0.00000 -0.00211 -0.00210 -0.00674 D12 -1.90097 0.00089 0.00000 0.03553 0.03529 -1.86568 D13 -1.05949 -0.00049 0.00000 -0.00776 -0.00733 -1.06682 D14 1.91625 -0.00092 0.00000 -0.03795 -0.03774 1.87850 D15 0.01992 -0.00008 0.00000 -0.00031 -0.00035 0.01956 D16 3.12532 0.00000 0.00000 0.02219 0.02222 -3.13565 D17 0.99199 0.00031 0.00000 0.02681 0.02644 1.01844 D18 0.86520 -0.00026 0.00000 0.01195 0.01234 0.87753 D19 3.07272 -0.00059 0.00000 -0.00539 -0.00508 3.06764 D20 3.06624 -0.00058 0.00000 0.00113 0.00113 3.06738 D21 -1.00942 -0.00090 0.00000 -0.01621 -0.01629 -1.02571 D22 3.02253 -0.00040 0.00000 -0.02071 -0.02082 3.00171 D23 -0.41796 0.00020 0.00000 -0.07962 -0.07974 -0.49769 D24 1.04223 0.00005 0.00000 0.00933 0.00985 1.05208 D25 0.04908 -0.00003 0.00000 0.00911 0.00904 0.05812 D26 2.89179 0.00057 0.00000 -0.04981 -0.04988 2.84191 D27 -1.93121 0.00042 0.00000 0.03914 0.03971 -1.89150 D28 -1.03685 -0.00025 0.00000 -0.02654 -0.02629 -1.06314 D29 3.12228 0.00004 0.00000 -0.02244 -0.02251 3.09977 D30 -0.91333 0.00035 0.00000 -0.01281 -0.01322 -0.92655 D31 -3.11459 0.00064 0.00000 0.00430 0.00401 -3.11059 D32 -3.10958 0.00065 0.00000 0.00013 0.00007 -3.10950 D33 0.97235 0.00093 0.00000 0.01725 0.01730 0.98965 D34 0.02716 -0.00008 0.00000 0.00023 0.00023 0.02739 D35 -0.43098 0.00055 0.00000 0.00240 0.00338 -0.42759 D36 -1.91130 0.00077 0.00000 0.03134 0.03200 -1.87929 D37 1.50499 0.00054 0.00000 0.08962 0.09013 1.59512 D38 0.47415 -0.00065 0.00000 -0.00266 -0.00365 0.47050 D39 0.01601 -0.00002 0.00000 -0.00049 -0.00049 0.01552 D40 -1.46431 0.00020 0.00000 0.02845 0.02813 -1.43618 D41 1.95198 -0.00003 0.00000 0.08673 0.08625 2.03823 D42 -1.47899 -0.00055 0.00000 -0.09014 -0.09064 -1.56964 D43 -1.93713 0.00009 0.00000 -0.08797 -0.08749 -2.02462 D44 2.86573 0.00030 0.00000 -0.05903 -0.05887 2.80686 D45 -0.00116 0.00007 0.00000 -0.00075 -0.00074 -0.00191 D46 1.94989 -0.00086 0.00000 -0.02884 -0.02951 1.92038 D47 1.49175 -0.00023 0.00000 -0.02668 -0.02636 1.46539 D48 0.01143 -0.00001 0.00000 0.00227 0.00226 0.01369 D49 -2.85547 -0.00024 0.00000 0.06054 0.06039 -2.79508 D50 -0.55423 0.00062 0.00000 0.00505 0.00340 -0.55083 D51 1.34037 0.00105 0.00000 0.04826 0.04714 1.38752 D52 -2.07406 0.00133 0.00000 -0.01087 -0.01203 -2.08609 D53 0.58041 -0.00072 0.00000 -0.00459 -0.00301 0.57741 D54 -1.31981 -0.00113 0.00000 -0.04986 -0.04880 -1.36861 D55 2.08283 -0.00133 0.00000 0.00626 0.00734 2.09016 Item Value Threshold Converged? Maximum Force 0.008081 0.000015 NO RMS Force 0.002006 0.000010 NO Maximum Displacement 0.099556 0.000060 NO RMS Displacement 0.025126 0.000040 NO Predicted change in Energy=-2.220847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225247 -0.237942 0.023971 2 6 0 -1.440454 -0.220773 -1.082730 3 1 0 -1.770291 -0.341273 0.992052 4 1 0 -0.370091 -0.258597 -1.001112 5 1 0 -1.802914 0.141377 -2.020737 6 6 0 -3.620935 -0.352553 -0.075389 7 6 0 -4.234296 -0.450120 -1.282012 8 1 0 -4.184047 -0.545817 0.819317 9 1 0 -5.284488 -0.665171 -1.350864 10 1 0 -3.810264 -0.015644 -2.161860 11 6 0 -3.311507 -2.274604 -2.020585 12 6 0 -1.954425 -2.154554 -1.949813 13 1 0 -3.858870 -2.694416 -1.209194 14 1 0 -3.816389 -2.258015 -2.967984 15 1 0 -1.365739 -2.028623 -2.838772 16 1 0 -1.426200 -2.476900 -1.083228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356828 0.000000 3 H 1.074637 2.104290 0.000000 4 H 2.119629 1.074137 2.437232 0.000000 5 H 2.122046 1.068825 3.051379 1.803496 0.000000 6 C 1.403906 2.405535 2.136455 3.381387 2.708052 7 C 2.405595 2.810314 3.354778 3.879133 2.609062 8 H 2.136413 3.354212 2.428557 4.235884 3.769342 9 H 3.381072 3.878915 4.236005 4.943574 3.636015 10 H 2.709160 2.612010 3.770236 3.638840 2.018422 11 C 3.083530 2.932342 3.897319 3.708846 2.848301 12 C 2.764520 2.180713 3.460703 2.646659 2.302018 13 H 3.197450 3.461740 3.839913 4.260058 3.595453 14 H 3.945152 3.653711 4.852041 4.443336 3.272376 15 H 3.484335 2.521426 4.205476 2.738851 2.359916 16 H 2.622460 2.256172 2.997680 2.458247 2.806459 6 7 8 9 10 6 C 0.000000 7 C 1.357081 0.000000 8 H 1.074684 2.104107 0.000000 9 H 2.119428 1.074193 2.436165 0.000000 10 H 2.121959 1.068974 3.050936 1.803590 0.000000 11 C 2.752056 2.173884 3.437306 2.632765 2.317675 12 C 3.088354 2.923845 3.902221 3.696799 2.839726 13 H 2.612748 2.276645 2.972722 2.484007 2.843547 14 H 3.469307 2.507117 4.172582 2.703247 2.382877 15 H 3.940990 3.625437 4.850071 4.407886 3.238209 16 H 3.216434 3.468826 3.867101 4.270875 3.592352 11 12 13 14 15 11 C 0.000000 12 C 1.364218 0.000000 13 H 1.064990 2.113499 0.000000 14 H 1.073660 2.124685 1.812620 0.000000 15 H 2.125076 1.073619 3.051968 2.464752 0.000000 16 H 2.115170 1.064847 2.445622 3.051757 1.812883 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 1.271701 0.684637 -0.286319 2 6 0 0.433218 1.403605 0.501725 3 1 0 1.836327 1.185540 -1.051262 4 1 0 0.363975 2.471101 0.404627 5 1 0 0.063715 1.015781 1.426629 6 6 0 1.251279 -0.719107 -0.280239 7 6 0 0.392121 -1.406381 0.514225 8 1 0 1.795909 -1.242672 -1.044571 9 1 0 0.290014 -2.471883 0.423837 10 1 0 0.041112 -1.002472 1.439619 11 6 0 -1.500176 -0.665945 -0.258262 12 6 0 -1.492394 0.698126 -0.239776 13 1 0 -1.175395 -1.195483 -1.123312 14 1 0 -2.106823 -1.221821 0.431469 15 1 0 -2.082886 1.242469 0.472732 16 1 0 -1.160440 1.249836 -1.087903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4763646 3.7820481 2.4261589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9984580834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.595926499 A.U. after 12 cycles Convg = 0.6080D-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 -0.007037874 0.006658682 0.006677884 2 6 0.004335093 0.007632849 -0.006257242 3 1 -0.000120335 -0.001044556 -0.000337556 4 1 -0.000123571 0.000308295 0.000926200 5 1 0.000619968 0.005124256 0.000782009 6 6 0.004920263 0.007348539 0.007694523 7 6 -0.005155927 0.005964509 -0.006739816 8 1 0.000344394 -0.000783014 -0.000266131 9 1 -0.000119506 0.000604961 0.000995503 10 1 -0.001329949 0.004238514 0.000414347 11 6 -0.002444497 -0.006227902 0.000931114 12 6 0.003878444 -0.006074115 0.001800811 13 1 0.001255430 -0.012031612 -0.003059976 14 1 0.000201236 0.000727309 -0.000066637 15 1 -0.000297788 0.000607973 -0.000055324 16 1 0.001074620 -0.013054691 -0.003439709 ------------------------------------------------------------------- Cartesian Forces: Max 0.013054691 RMS 0.004546396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006190871 RMS 0.001566228 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 --- -0.02924 0.00186 0.01017 0.01250 0.01440 Eigenvalues --- 0.01545 0.01712 0.01763 0.02113 0.02257 Eigenvalues --- 0.02360 0.02579 0.02608 0.03148 0.03394 Eigenvalues --- 0.03712 0.04282 0.04793 0.05051 0.05983 Eigenvalues --- 0.07798 0.08253 0.09022 0.09100 0.10305 Eigenvalues --- 0.11821 0.12518 0.13860 0.23317 0.25562 Eigenvalues --- 0.26584 0.27720 0.33983 0.34038 0.34136 Eigenvalues --- 0.34300 0.34519 0.34560 0.46635 0.53887 Eigenvalues --- 0.55849 0.69930 Eigenvectors required to have negative eigenvalues: R15 R7 D23 D5 A24 1 0.42219 0.41840 0.21185 -0.20862 -0.20719 A12 D41 D43 D37 D42 1 -0.20528 -0.19041 0.18996 -0.18772 0.18403 RFO step: Lambda0=2.684516660D-05 Lambda=-7.57623258D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.01787501 RMS(Int)= 0.00024111 Iteration 2 RMS(Cart)= 0.00018919 RMS(Int)= 0.00013743 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56403 0.00542 0.00000 0.00855 0.00828 2.57231 R2 2.03077 -0.00025 0.00000 -0.00004 -0.00004 2.03072 R3 2.65300 -0.00160 0.00000 -0.00389 -0.00385 2.64914 R4 4.95573 0.00619 0.00000 0.13265 0.13268 5.08841 R5 2.02983 -0.00006 0.00000 0.00031 0.00031 2.03013 R6 2.01979 -0.00101 0.00000 -0.00114 -0.00125 2.01853 R7 4.12095 0.00320 0.00000 0.04570 0.04569 4.16664 R8 4.26355 0.00534 0.00000 0.13036 0.13035 4.39390 R9 4.35018 0.00483 0.00000 0.08858 0.08866 4.43884 R10 2.56451 0.00553 0.00000 0.00927 0.00912 2.57363 R11 2.03086 -0.00026 0.00000 -0.00009 -0.00009 2.03077 R12 4.93738 0.00595 0.00000 0.12808 0.12808 5.06546 R13 2.02993 -0.00007 0.00000 0.00031 0.00031 2.03024 R14 2.02007 -0.00087 0.00000 -0.00094 -0.00104 2.01902 R15 4.10805 0.00322 0.00000 0.05392 0.05389 4.16193 R16 4.30224 0.00492 0.00000 0.11679 0.11683 4.41906 R17 4.37977 0.00431 0.00000 0.07204 0.07214 4.45191 R18 2.57800 0.00393 0.00000 0.00495 0.00491 2.58291 R19 2.01254 -0.00038 0.00000 0.00346 0.00356 2.01610 R20 2.02892 -0.00002 0.00000 0.00044 0.00044 2.02937 R21 2.02885 -0.00005 0.00000 0.00035 0.00035 2.02920 R22 2.01227 -0.00062 0.00000 0.00266 0.00286 2.01513 A1 2.08417 -0.00018 0.00000 -0.00421 -0.00430 2.07987 A2 2.11568 0.00063 0.00000 0.00450 0.00450 2.12019 A3 2.06779 -0.00052 0.00000 -0.00210 -0.00207 2.06572 A4 1.74086 -0.00016 0.00000 -0.01200 -0.01186 1.72900 A5 1.77555 0.00007 0.00000 -0.00281 -0.00288 1.77267 A6 2.11058 -0.00021 0.00000 -0.00691 -0.00698 2.10360 A7 2.12229 -0.00032 0.00000 -0.00537 -0.00562 2.11667 A8 1.74850 -0.00082 0.00000 -0.00179 -0.00182 1.74668 A9 2.00044 0.00034 0.00000 0.00443 0.00442 2.00486 A10 1.80683 0.00029 0.00000 0.00160 0.00152 1.80835 A11 1.52929 0.00053 0.00000 0.00078 0.00100 1.53029 A12 1.91854 0.00057 0.00000 0.01374 0.01373 1.93227 A13 2.11545 0.00055 0.00000 0.00399 0.00395 2.11940 A14 2.06766 -0.00042 0.00000 -0.00143 -0.00135 2.06631 A15 1.76646 0.00002 0.00000 -0.00604 -0.00606 1.76041 A16 2.08343 -0.00020 0.00000 -0.00404 -0.00412 2.07931 A17 1.72376 -0.00004 0.00000 -0.00347 -0.00340 1.72036 A18 2.10977 -0.00017 0.00000 -0.00556 -0.00560 2.10417 A19 2.12154 -0.00037 0.00000 -0.00566 -0.00582 2.11572 A20 1.74220 -0.00082 0.00000 -0.00179 -0.00182 1.74038 A21 2.00030 0.00036 0.00000 0.00381 0.00375 2.00405 A22 1.79795 0.00053 0.00000 0.01157 0.01150 1.80945 A23 1.53670 0.00066 0.00000 0.00836 0.00856 1.54526 A24 1.94076 0.00034 0.00000 0.00162 0.00166 1.94242 A25 1.90793 0.00017 0.00000 -0.00037 -0.00039 1.90755 A26 1.65812 -0.00074 0.00000 -0.01471 -0.01481 1.64331 A27 1.70264 0.00053 0.00000 0.00466 0.00454 1.70719 A28 1.89657 0.00049 0.00000 0.02680 0.02689 1.92346 A29 1.39992 -0.00038 0.00000 -0.01430 -0.01430 1.38562 A30 2.10184 -0.00060 0.00000 0.00011 -0.00029 2.10156 A31 2.10854 0.00027 0.00000 -0.00219 -0.00215 2.10639 A32 2.02271 0.00014 0.00000 -0.00441 -0.00427 2.01844 A33 1.91040 -0.00001 0.00000 -0.00318 -0.00316 1.90724 A34 1.66692 -0.00072 0.00000 -0.01471 -0.01489 1.65203 A35 1.72302 0.00033 0.00000 -0.00011 -0.00017 1.72286 A36 1.39125 -0.00028 0.00000 -0.01187 -0.01192 1.37933 A37 1.86956 0.00068 0.00000 0.03660 0.03674 1.90630 A38 2.10926 0.00026 0.00000 -0.00302 -0.00305 2.10621 A39 2.10487 -0.00064 0.00000 -0.00197 -0.00250 2.10236 A40 2.02344 0.00019 0.00000 -0.00346 -0.00332 2.02013 A41 1.50123 -0.00037 0.00000 -0.03667 -0.03652 1.46471 A42 1.50475 -0.00049 0.00000 -0.04277 -0.04262 1.46213 D1 -0.05479 -0.00042 0.00000 -0.01471 -0.01467 -0.06946 D2 -2.84434 0.00016 0.00000 0.01121 0.01114 -2.83321 D3 1.91075 -0.00075 0.00000 -0.01708 -0.01716 1.89359 D4 -3.00503 0.00000 0.00000 -0.00339 -0.00330 -3.00833 D5 0.48861 0.00058 0.00000 0.02254 0.02251 0.51111 D6 -1.03949 -0.00033 0.00000 -0.00576 -0.00578 -1.04527 D7 -0.00008 0.00008 0.00000 0.00320 0.00321 0.00312 D8 2.94524 -0.00029 0.00000 -0.00591 -0.00598 2.93926 D9 1.08630 -0.00011 0.00000 0.00253 0.00232 1.08863 D10 -2.95206 0.00047 0.00000 0.01465 0.01474 -2.93733 D11 -0.00674 0.00009 0.00000 0.00554 0.00555 -0.00119 D12 -1.86568 0.00027 0.00000 0.01398 0.01385 -1.85183 D13 -1.06682 0.00011 0.00000 -0.00242 -0.00213 -1.06895 D14 1.87850 -0.00027 0.00000 -0.01153 -0.01132 1.86719 D15 0.01956 -0.00008 0.00000 -0.00309 -0.00301 0.01655 D16 -3.13565 0.00027 0.00000 0.00592 0.00587 -3.12978 D17 1.01844 0.00086 0.00000 0.01333 0.01312 1.03155 D18 0.87753 -0.00014 0.00000 0.00099 0.00106 0.87859 D19 3.06764 -0.00022 0.00000 -0.01098 -0.01081 3.05683 D20 3.06738 -0.00061 0.00000 -0.00675 -0.00679 3.06059 D21 -1.02571 -0.00069 0.00000 -0.01872 -0.01866 -1.04436 D22 3.00171 0.00012 0.00000 0.00787 0.00778 3.00948 D23 -0.49769 -0.00043 0.00000 -0.01622 -0.01615 -0.51385 D24 1.05208 0.00012 0.00000 -0.00284 -0.00279 1.04929 D25 0.05812 0.00052 0.00000 0.01676 0.01672 0.07484 D26 2.84191 -0.00003 0.00000 -0.00733 -0.00722 2.83469 D27 -1.89150 0.00052 0.00000 0.00605 0.00615 -1.88535 D28 -1.06314 -0.00058 0.00000 -0.00449 -0.00423 -1.06737 D29 3.09977 -0.00013 0.00000 -0.00001 0.00010 3.09986 D30 -0.92655 0.00037 0.00000 0.00695 0.00696 -0.91959 D31 -3.11059 0.00037 0.00000 0.01674 0.01663 -3.09395 D32 -3.10950 0.00069 0.00000 0.00943 0.00951 -3.10000 D33 0.98965 0.00069 0.00000 0.01921 0.01918 1.00883 D34 0.02739 -0.00010 0.00000 -0.00393 -0.00396 0.02343 D35 -0.42759 0.00058 0.00000 0.00521 0.00520 -0.42239 D36 -1.87929 0.00069 0.00000 0.01939 0.01944 -1.85985 D37 1.59512 0.00138 0.00000 0.04994 0.04997 1.64509 D38 0.47050 -0.00066 0.00000 -0.01042 -0.01044 0.46007 D39 0.01552 0.00002 0.00000 -0.00128 -0.00127 0.01425 D40 -1.43618 0.00013 0.00000 0.01290 0.01297 -1.42321 D41 2.03823 0.00081 0.00000 0.04345 0.04350 2.08173 D42 -1.56964 -0.00138 0.00000 -0.04717 -0.04724 -1.61687 D43 -2.02462 -0.00070 0.00000 -0.03802 -0.03807 -2.06269 D44 2.80686 -0.00059 0.00000 -0.02385 -0.02383 2.78303 D45 -0.00191 0.00010 0.00000 0.00671 0.00670 0.00480 D46 1.92038 -0.00078 0.00000 -0.02451 -0.02458 1.89579 D47 1.46539 -0.00010 0.00000 -0.01537 -0.01541 1.44998 D48 0.01369 0.00001 0.00000 -0.00119 -0.00118 0.01251 D49 -2.79508 0.00070 0.00000 0.02936 0.02936 -2.76572 D50 -0.55083 -0.00048 0.00000 -0.00054 -0.00086 -0.55169 D51 1.38752 0.00022 0.00000 0.02594 0.02574 1.41325 D52 -2.08609 -0.00032 0.00000 0.00473 0.00453 -2.08156 D53 0.57741 0.00033 0.00000 -0.00476 -0.00423 0.57318 D54 -1.36861 -0.00025 0.00000 -0.03121 -0.03087 -1.39948 D55 2.09016 0.00038 0.00000 -0.00216 -0.00182 2.08835 Item Value Threshold Converged? Maximum Force 0.006191 0.000015 NO RMS Force 0.001566 0.000010 NO Maximum Displacement 0.108861 0.000060 NO RMS Displacement 0.017866 0.000040 NO Predicted change in Energy=-3.602168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228028 -0.223213 0.023253 2 6 0 -1.437030 -0.209455 -1.084457 3 1 0 -1.773083 -0.335494 0.990317 4 1 0 -0.367352 -0.245387 -0.991634 5 1 0 -1.794552 0.170600 -2.016502 6 6 0 -3.621944 -0.336229 -0.073996 7 6 0 -4.243522 -0.440688 -1.281272 8 1 0 -4.182459 -0.531910 0.821756 9 1 0 -5.296259 -0.647605 -1.337565 10 1 0 -3.825811 0.001982 -2.159386 11 6 0 -3.308662 -2.292276 -2.021692 12 6 0 -1.949090 -2.172260 -1.948597 13 1 0 -3.854370 -2.745861 -1.225023 14 1 0 -3.811556 -2.259517 -2.969993 15 1 0 -1.362937 -2.031808 -2.837278 16 1 0 -1.419501 -2.534507 -1.096870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361209 0.000000 3 H 1.074613 2.105589 0.000000 4 H 2.119576 1.074299 2.431528 0.000000 5 H 2.122167 1.068163 3.049188 1.805630 0.000000 6 C 1.401867 2.410592 2.133319 3.382703 2.714694 7 C 2.410663 2.822872 3.357715 3.891880 2.629009 8 H 2.133706 3.357828 2.423238 4.233854 3.775093 9 H 3.383190 3.892261 4.234291 4.957376 3.659558 10 H 2.714321 2.628013 3.774680 3.658657 2.043247 11 C 3.103319 2.952890 3.906302 3.728549 2.891075 12 C 2.786535 2.204891 3.470144 2.670302 2.348933 13 H 3.250682 3.506658 3.879350 4.297224 3.657190 14 H 3.951407 3.660106 4.851937 4.453444 3.298927 15 H 3.493141 2.529593 4.206683 2.754795 2.389679 16 H 2.692669 2.325151 3.052380 2.521540 2.881664 6 7 8 9 10 6 C 0.000000 7 C 1.361905 0.000000 8 H 1.074635 2.105891 0.000000 9 H 2.120588 1.074355 2.432407 0.000000 10 H 2.122451 1.068422 3.049500 1.805429 0.000000 11 C 2.778090 2.202400 3.456531 2.668992 2.355849 12 C 3.111845 2.950946 3.918359 3.728468 2.879903 13 H 2.680525 2.338467 3.032908 2.548410 2.902498 14 H 3.481636 2.519229 4.183247 2.732659 2.402429 15 H 3.951434 3.640136 4.856741 4.431273 3.265208 16 H 3.275584 3.520394 3.914774 4.318285 3.654181 11 12 13 14 15 11 C 0.000000 12 C 1.366815 0.000000 13 H 1.066873 2.117232 0.000000 14 H 1.073895 2.125945 1.811983 0.000000 15 H 2.125763 1.073805 3.052290 2.462762 0.000000 16 H 2.117286 1.066361 2.447382 3.050596 1.812437 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 1.265910 0.702695 -0.294219 2 6 0 0.423720 1.414251 0.504088 3 1 0 1.804903 1.211599 -1.072227 4 1 0 0.345838 2.480822 0.401723 5 1 0 0.089576 1.027384 1.441986 6 6 0 1.269641 -0.699157 -0.288929 7 6 0 0.427895 -1.408604 0.512903 8 1 0 1.810266 -1.211618 -1.063493 9 1 0 0.355757 -2.476510 0.420103 10 1 0 0.091399 -1.015854 1.447806 11 6 0 -1.508158 -0.687705 -0.250359 12 6 0 -1.519853 0.678950 -0.233071 13 1 0 -1.221845 -1.214193 -1.132998 14 1 0 -2.085751 -1.249756 0.459385 15 1 0 -2.097821 1.212677 0.497781 16 1 0 -1.247253 1.232868 -1.102548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432296 3.7131650 2.3949025 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8601724719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.599725084 A.U. after 12 cycles Convg = 0.8596D-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 -0.001793438 0.004734985 0.002570838 2 6 0.001712334 0.006501846 -0.000157487 3 1 -0.000129816 -0.000738864 -0.000186566 4 1 -0.000222027 -0.000089035 0.000296307 5 1 0.000235703 0.002604510 -0.000746721 6 6 0.000401790 0.004588710 0.002140965 7 6 -0.002529949 0.006061074 -0.000124627 8 1 0.000317421 -0.000600647 -0.000129998 9 1 0.000219663 -0.000148347 0.000445253 10 1 -0.000539670 0.002194509 -0.000780519 11 6 0.000640714 -0.005447849 0.000419823 12 6 -0.000070866 -0.005426147 0.000818235 13 1 0.001161653 -0.008086582 -0.002404891 14 1 0.000209192 0.001332629 0.000127999 15 1 -0.000357862 0.001094602 0.000098188 16 1 0.000745158 -0.008575396 -0.002386798 ------------------------------------------------------------------- Cartesian Forces: Max 0.008575396 RMS 0.002802171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004056018 RMS 0.000916811 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 --- -0.03074 0.00184 0.01017 0.01058 0.01262 Eigenvalues --- 0.01532 0.01584 0.01756 0.02110 0.02247 Eigenvalues --- 0.02333 0.02583 0.02622 0.03173 0.03384 Eigenvalues --- 0.03640 0.04272 0.04780 0.05034 0.05908 Eigenvalues --- 0.07741 0.08205 0.09001 0.09076 0.10279 Eigenvalues --- 0.11760 0.12466 0.13828 0.23133 0.25338 Eigenvalues --- 0.26302 0.27551 0.33983 0.34035 0.34134 Eigenvalues --- 0.34299 0.34516 0.34557 0.46513 0.53807 Eigenvalues --- 0.55790 0.69905 Eigenvectors required to have negative eigenvalues: R15 R7 A24 D23 A12 1 0.44285 0.43742 -0.20736 0.20469 -0.20147 D5 D43 D41 D49 D37 1 -0.19945 0.16701 -0.16685 -0.16429 -0.16418 RFO step: Lambda0=4.748406197D-04 Lambda=-4.67349406D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.01871119 RMS(Int)= 0.00057095 Iteration 2 RMS(Cart)= 0.00043306 RMS(Int)= 0.00033546 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00033546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57231 0.00108 0.00000 0.00727 0.00677 2.57908 R2 2.03072 -0.00015 0.00000 -0.00015 -0.00015 2.03058 R3 2.64914 -0.00007 0.00000 -0.00832 -0.00817 2.64098 R4 5.08841 0.00406 0.00000 0.13058 0.13072 5.21913 R5 2.03013 -0.00019 0.00000 -0.00004 -0.00004 2.03009 R6 2.01853 0.00018 0.00000 0.00258 0.00243 2.02096 R7 4.16664 0.00281 0.00000 -0.00016 -0.00018 4.16646 R8 4.39390 0.00378 0.00000 0.12346 0.12329 4.51719 R9 4.43884 0.00283 0.00000 0.05853 0.05879 4.49763 R10 2.57363 0.00071 0.00000 0.00574 0.00521 2.57884 R11 2.03077 -0.00016 0.00000 -0.00023 -0.00023 2.03054 R12 5.06546 0.00395 0.00000 0.13842 0.13850 5.20396 R13 2.03024 -0.00021 0.00000 -0.00006 -0.00006 2.03018 R14 2.01902 0.00015 0.00000 0.00234 0.00223 2.02125 R15 4.16193 0.00278 0.00000 -0.00886 -0.00895 4.15299 R16 4.41906 0.00355 0.00000 0.11308 0.11299 4.53205 R17 4.45191 0.00261 0.00000 0.05312 0.05334 4.50525 R18 2.58291 0.00022 0.00000 0.00884 0.00869 2.59160 R19 2.01610 -0.00057 0.00000 0.00300 0.00339 2.01949 R20 2.02937 -0.00017 0.00000 -0.00054 -0.00054 2.02883 R21 2.02920 -0.00013 0.00000 -0.00027 -0.00027 2.02893 R22 2.01513 -0.00035 0.00000 0.00351 0.00388 2.01901 A1 2.07987 -0.00003 0.00000 -0.00211 -0.00234 2.07753 A2 2.12019 0.00016 0.00000 -0.00140 -0.00141 2.11877 A3 2.06572 -0.00018 0.00000 -0.00004 0.00002 2.06573 A4 1.72900 -0.00001 0.00000 -0.01089 -0.01062 1.71838 A5 1.77267 -0.00029 0.00000 -0.01025 -0.01046 1.76222 A6 2.10360 -0.00005 0.00000 -0.00381 -0.00388 2.09972 A7 2.11667 0.00015 0.00000 -0.00357 -0.00400 2.11267 A8 1.74668 -0.00014 0.00000 0.00217 0.00202 1.74870 A9 2.00486 -0.00007 0.00000 -0.00221 -0.00211 2.00275 A10 1.80835 -0.00005 0.00000 -0.00509 -0.00523 1.80313 A11 1.53029 0.00014 0.00000 -0.00424 -0.00395 1.52634 A12 1.93227 -0.00037 0.00000 0.02061 0.02028 1.95255 A13 2.11940 0.00025 0.00000 -0.00141 -0.00147 2.11793 A14 2.06631 -0.00026 0.00000 0.00029 0.00038 2.06669 A15 1.76041 -0.00022 0.00000 -0.00161 -0.00187 1.75853 A16 2.07931 -0.00004 0.00000 -0.00218 -0.00237 2.07694 A17 1.72036 0.00004 0.00000 -0.01182 -0.01149 1.70887 A18 2.10417 -0.00011 0.00000 -0.00496 -0.00502 2.09915 A19 2.11572 0.00026 0.00000 -0.00313 -0.00360 2.11212 A20 1.74038 -0.00004 0.00000 0.00688 0.00675 1.74713 A21 2.00405 -0.00010 0.00000 -0.00134 -0.00120 2.00285 A22 1.80945 -0.00009 0.00000 -0.01189 -0.01207 1.79738 A23 1.54526 0.00008 0.00000 -0.01514 -0.01479 1.53048 A24 1.94242 -0.00050 0.00000 0.02210 0.02172 1.96414 A25 1.90755 -0.00007 0.00000 -0.00282 -0.00285 1.90470 A26 1.64331 -0.00039 0.00000 -0.02172 -0.02215 1.62116 A27 1.70719 0.00025 0.00000 0.00246 0.00252 1.70971 A28 1.92346 0.00039 0.00000 0.05825 0.05842 1.98188 A29 1.38562 -0.00047 0.00000 -0.02718 -0.02731 1.35831 A30 2.10156 -0.00025 0.00000 -0.01000 -0.01106 2.09049 A31 2.10639 0.00005 0.00000 -0.00441 -0.00439 2.10200 A32 2.01844 0.00014 0.00000 0.00167 0.00193 2.02036 A33 1.90724 -0.00001 0.00000 -0.00048 -0.00059 1.90665 A34 1.65203 -0.00046 0.00000 -0.02631 -0.02672 1.62531 A35 1.72286 0.00023 0.00000 -0.00077 -0.00081 1.72205 A36 1.37933 -0.00046 0.00000 -0.02679 -0.02690 1.35243 A37 1.90630 0.00044 0.00000 0.05919 0.05935 1.96565 A38 2.10621 0.00002 0.00000 -0.00524 -0.00521 2.10100 A39 2.10236 -0.00022 0.00000 -0.00596 -0.00710 2.09527 A40 2.02013 0.00012 0.00000 -0.00089 -0.00052 2.01960 A41 1.46471 -0.00036 0.00000 -0.06158 -0.06142 1.40329 A42 1.46213 -0.00041 0.00000 -0.05835 -0.05825 1.40388 D1 -0.06946 -0.00015 0.00000 -0.01095 -0.01092 -0.08039 D2 -2.83321 -0.00025 0.00000 0.01956 0.01945 -2.81376 D3 1.89359 -0.00034 0.00000 -0.01738 -0.01765 1.87595 D4 -3.00833 0.00018 0.00000 0.00941 0.00952 -2.99881 D5 0.51111 0.00009 0.00000 0.03992 0.03989 0.55100 D6 -1.04527 -0.00001 0.00000 0.00298 0.00279 -1.04248 D7 0.00312 0.00000 0.00000 -0.00294 -0.00296 0.00016 D8 2.93926 -0.00028 0.00000 -0.02158 -0.02174 2.91752 D9 1.08863 -0.00010 0.00000 -0.00661 -0.00705 1.08157 D10 -2.93733 0.00032 0.00000 0.01749 0.01761 -2.91972 D11 -0.00119 0.00004 0.00000 -0.00115 -0.00117 -0.00236 D12 -1.85183 0.00022 0.00000 0.01382 0.01352 -1.83831 D13 -1.06895 0.00006 0.00000 -0.00201 -0.00157 -1.07053 D14 1.86719 -0.00022 0.00000 -0.02064 -0.02035 1.84683 D15 0.01655 -0.00004 0.00000 -0.00568 -0.00567 0.01088 D16 -3.12978 0.00000 0.00000 0.01589 0.01577 -3.11401 D17 1.03155 0.00029 0.00000 0.02282 0.02239 1.05394 D18 0.87859 -0.00012 0.00000 0.00635 0.00650 0.88509 D19 3.05683 -0.00032 0.00000 -0.01234 -0.01199 3.04483 D20 3.06059 -0.00026 0.00000 0.00111 0.00107 3.06165 D21 -1.04436 -0.00045 0.00000 -0.01759 -0.01742 -1.06179 D22 3.00948 -0.00018 0.00000 -0.01017 -0.01029 2.99919 D23 -0.51385 -0.00004 0.00000 -0.03967 -0.03968 -0.55353 D24 1.04929 0.00002 0.00000 0.00179 0.00201 1.05130 D25 0.07484 0.00013 0.00000 0.00832 0.00828 0.08312 D26 2.83469 0.00027 0.00000 -0.02118 -0.02111 2.81358 D27 -1.88535 0.00033 0.00000 0.02028 0.02058 -1.86478 D28 -1.06737 -0.00032 0.00000 -0.01338 -0.01308 -1.08046 D29 3.09986 0.00001 0.00000 -0.00949 -0.00938 3.09048 D30 -0.91959 0.00021 0.00000 0.00662 0.00645 -0.91315 D31 -3.09395 0.00036 0.00000 0.02276 0.02242 -3.07153 D32 -3.10000 0.00039 0.00000 0.01370 0.01373 -3.08627 D33 1.00883 0.00054 0.00000 0.02985 0.02971 1.03854 D34 0.02343 -0.00010 0.00000 -0.00828 -0.00829 0.01514 D35 -0.42239 0.00009 0.00000 -0.00311 -0.00287 -0.42526 D36 -1.85985 0.00049 0.00000 0.02895 0.02922 -1.83064 D37 1.64509 0.00071 0.00000 0.06799 0.06817 1.71326 D38 0.46007 -0.00023 0.00000 -0.01025 -0.01051 0.44956 D39 0.01425 -0.00004 0.00000 -0.00507 -0.00509 0.00916 D40 -1.42321 0.00036 0.00000 0.02698 0.02700 -1.39622 D41 2.08173 0.00058 0.00000 0.06602 0.06594 2.14768 D42 -1.61687 -0.00078 0.00000 -0.08042 -0.08058 -1.69745 D43 -2.06269 -0.00059 0.00000 -0.07524 -0.07516 -2.13785 D44 2.78303 -0.00019 0.00000 -0.04318 -0.04308 2.73995 D45 0.00480 0.00003 0.00000 -0.00415 -0.00413 0.00066 D46 1.89579 -0.00062 0.00000 -0.04073 -0.04102 1.85477 D47 1.44998 -0.00044 0.00000 -0.03555 -0.03560 1.41437 D48 0.01251 -0.00004 0.00000 -0.00349 -0.00352 0.00900 D49 -2.76572 0.00019 0.00000 0.03555 0.03543 -2.73029 D50 -0.55169 0.00002 0.00000 -0.00335 -0.00458 -0.55627 D51 1.41325 0.00049 0.00000 0.03943 0.03851 1.45176 D52 -2.08156 0.00033 0.00000 0.00056 -0.00040 -2.08195 D53 0.57318 -0.00002 0.00000 -0.00176 -0.00058 0.57260 D54 -1.39948 -0.00054 0.00000 -0.04359 -0.04284 -1.44232 D55 2.08835 -0.00031 0.00000 -0.00558 -0.00478 2.08357 Item Value Threshold Converged? Maximum Force 0.004056 0.000015 NO RMS Force 0.000917 0.000010 NO Maximum Displacement 0.116534 0.000060 NO RMS Displacement 0.018777 0.000040 NO Predicted change in Energy=-2.148191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230081 -0.205500 0.020587 2 6 0 -1.437979 -0.205855 -1.090822 3 1 0 -1.773702 -0.322958 0.986271 4 1 0 -0.368851 -0.247820 -0.994507 5 1 0 -1.788573 0.195278 -2.018126 6 6 0 -3.619470 -0.321644 -0.075543 7 6 0 -4.239977 -0.440303 -1.285167 8 1 0 -4.178542 -0.526111 0.819003 9 1 0 -5.290552 -0.659167 -1.335768 10 1 0 -3.837001 0.025946 -2.159389 11 6 0 -3.313576 -2.295371 -2.013339 12 6 0 -1.949520 -2.177823 -1.933902 13 1 0 -3.848105 -2.805927 -1.241549 14 1 0 -3.810294 -2.234605 -2.963191 15 1 0 -1.365981 -2.015592 -2.820420 16 1 0 -1.423953 -2.596174 -1.103078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364791 0.000000 3 H 1.074535 2.107306 0.000000 4 H 2.120468 1.074277 2.429554 0.000000 5 H 2.124123 1.069447 3.048802 1.805475 0.000000 6 C 1.397545 2.408963 2.129392 3.378826 2.719010 7 C 2.408279 2.818498 3.354954 3.886791 2.636394 8 H 2.129967 3.355694 2.419195 4.228476 3.779107 9 H 3.378164 3.886877 4.227664 4.950637 3.668725 10 H 2.718097 2.636451 3.778110 3.668781 2.060263 11 C 3.111009 2.955500 3.906314 3.728523 2.920443 12 C 2.790843 2.204794 3.463936 2.665687 2.380044 13 H 3.312583 3.548493 3.928290 4.325522 3.721824 14 H 3.939197 3.639983 4.837391 4.434700 3.299217 15 H 3.477704 2.504365 4.185946 2.730063 2.389604 16 H 2.761845 2.390392 3.107284 2.576780 2.960146 6 7 8 9 10 6 C 0.000000 7 C 1.364661 0.000000 8 H 1.074514 2.106815 0.000000 9 H 2.120049 1.074323 2.428438 0.000000 10 H 2.123807 1.069600 3.048317 1.805698 0.000000 11 C 2.782845 2.197665 3.449727 2.654186 2.384077 12 C 3.112497 2.947207 3.908348 3.718411 2.910332 13 H 2.753817 2.398258 3.090732 2.588070 2.976921 14 H 3.469056 2.493975 4.166480 2.705859 2.399355 15 H 3.934720 3.619170 4.834713 4.409800 3.272733 16 H 3.324095 3.551186 3.945544 4.330904 3.716734 11 12 13 14 15 11 C 0.000000 12 C 1.371414 0.000000 13 H 1.068667 2.116245 0.000000 14 H 1.073611 2.127238 1.814357 0.000000 15 H 2.126682 1.073662 3.046046 2.458255 0.000000 16 H 2.118899 1.068413 2.437146 3.047192 1.813753 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 1.280612 0.683327 -0.297240 2 6 0 0.445447 1.407361 0.503341 3 1 0 1.812704 1.184770 -1.084677 4 1 0 0.379728 2.474057 0.394191 5 1 0 0.134837 1.034851 1.456479 6 6 0 1.262376 -0.714095 -0.293625 7 6 0 0.408184 -1.410880 0.510829 8 1 0 1.779002 -1.234184 -1.079236 9 1 0 0.314680 -2.476135 0.407584 10 1 0 0.109645 -1.025248 1.462778 11 6 0 -1.519640 -0.670863 -0.241235 12 6 0 -1.509404 0.700478 -0.231501 13 1 0 -1.310743 -1.196733 -1.147807 14 1 0 -2.078108 -1.215822 0.496175 15 1 0 -2.053416 1.242202 0.519055 16 1 0 -1.293782 1.240273 -1.127958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410375 3.6973213 2.3932065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5750432659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.601891029 A.U. after 12 cycles Convg = 0.4438D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001940506 0.002811199 0.002752388 2 6 0.001560955 0.002362617 -0.001343951 3 1 -0.000120424 -0.000277030 -0.000018170 4 1 -0.000098815 0.000185420 0.000274028 5 1 0.000103570 0.000900986 -0.000674833 6 6 0.001226684 0.003139961 0.003099016 7 6 -0.002311505 0.001785186 -0.001671809 8 1 0.000253618 -0.000137008 0.000084896 9 1 0.000002354 0.000356743 0.000282765 10 1 -0.000149456 0.000608394 -0.000740492 11 6 -0.000121179 -0.001542593 0.001178779 12 6 0.000892407 -0.001248109 0.000875088 13 1 0.000001732 -0.004620115 -0.002137997 14 1 0.000065903 0.000382895 0.000025018 15 1 -0.000052820 0.000325925 0.000060864 16 1 0.000687483 -0.005034472 -0.002045592 ------------------------------------------------------------------- Cartesian Forces: Max 0.005034472 RMS 0.001627730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002717373 RMS 0.000570446 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 --- -0.03080 0.00198 0.00942 0.01040 0.01266 Eigenvalues --- 0.01542 0.01550 0.01749 0.02108 0.02237 Eigenvalues --- 0.02316 0.02562 0.02585 0.03199 0.03367 Eigenvalues --- 0.03620 0.04256 0.04758 0.04995 0.05794 Eigenvalues --- 0.07648 0.08120 0.08956 0.09026 0.10243 Eigenvalues --- 0.11650 0.12374 0.13765 0.22763 0.24910 Eigenvalues --- 0.25831 0.27264 0.33982 0.34031 0.34131 Eigenvalues --- 0.34298 0.34511 0.34553 0.46386 0.53655 Eigenvalues --- 0.55697 0.69895 Eigenvectors required to have negative eigenvalues: R15 R7 D23 A24 D5 1 0.44062 0.43829 0.20452 -0.20251 -0.19993 A12 D41 D37 D49 D43 1 -0.19842 -0.16880 -0.16808 -0.16748 0.16687 RFO step: Lambda0=4.529650143D-05 Lambda=-1.98230457D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.01868599 RMS(Int)= 0.00046686 Iteration 2 RMS(Cart)= 0.00035899 RMS(Int)= 0.00024274 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57908 0.00195 0.00000 0.00533 0.00486 2.58394 R2 2.03058 -0.00004 0.00000 -0.00003 -0.00003 2.03054 R3 2.64098 -0.00010 0.00000 -0.00575 -0.00584 2.63514 R4 5.21913 0.00272 0.00000 0.15819 0.15816 5.37729 R5 2.03009 -0.00008 0.00000 0.00015 0.00015 2.03024 R6 2.02096 0.00025 0.00000 0.00280 0.00263 2.02359 R7 4.16646 0.00103 0.00000 0.00475 0.00478 4.17124 R8 4.51719 0.00171 0.00000 0.11795 0.11774 4.63493 R9 4.49763 0.00103 0.00000 0.03959 0.03983 4.53746 R10 2.57884 0.00218 0.00000 0.00837 0.00824 2.58708 R11 2.03054 -0.00004 0.00000 0.00005 0.00005 2.03059 R12 5.20396 0.00269 0.00000 0.15241 0.15236 5.35631 R13 2.03018 -0.00009 0.00000 0.00014 0.00014 2.03031 R14 2.02125 0.00021 0.00000 0.00240 0.00231 2.02356 R15 4.15299 0.00118 0.00000 0.02257 0.02264 4.17563 R16 4.53205 0.00155 0.00000 0.10509 0.10495 4.63700 R17 4.50525 0.00091 0.00000 0.02449 0.02473 4.52998 R18 2.59160 0.00112 0.00000 0.00674 0.00683 2.59843 R19 2.01949 -0.00020 0.00000 0.00381 0.00412 2.02360 R20 2.02883 -0.00003 0.00000 0.00054 0.00054 2.02937 R21 2.02893 -0.00003 0.00000 0.00015 0.00015 2.02908 R22 2.01901 -0.00027 0.00000 0.00454 0.00502 2.02403 A1 2.07753 0.00002 0.00000 -0.00397 -0.00412 2.07341 A2 2.11877 0.00008 0.00000 0.00078 0.00072 2.11949 A3 2.06573 -0.00014 0.00000 0.00082 0.00093 2.06667 A4 1.71838 0.00015 0.00000 -0.00316 -0.00284 1.71554 A5 1.76222 0.00001 0.00000 -0.00024 -0.00044 1.76178 A6 2.09972 -0.00015 0.00000 -0.00517 -0.00524 2.09448 A7 2.11267 0.00016 0.00000 -0.00376 -0.00419 2.10848 A8 1.74870 -0.00004 0.00000 0.01121 0.01122 1.75993 A9 2.00275 -0.00002 0.00000 -0.00087 -0.00073 2.00202 A10 1.80313 0.00010 0.00000 -0.00417 -0.00433 1.79880 A11 1.52634 0.00014 0.00000 -0.00710 -0.00671 1.51963 A12 1.95255 -0.00025 0.00000 0.00636 0.00603 1.95859 A13 2.11793 0.00012 0.00000 0.00153 0.00140 2.11933 A14 2.06669 -0.00015 0.00000 -0.00056 -0.00041 2.06628 A15 1.75853 -0.00002 0.00000 -0.00617 -0.00623 1.75230 A16 2.07694 0.00000 0.00000 -0.00314 -0.00322 2.07372 A17 1.70887 0.00023 0.00000 0.00739 0.00753 1.71640 A18 2.09915 -0.00007 0.00000 -0.00350 -0.00359 2.09556 A19 2.11212 0.00009 0.00000 -0.00218 -0.00235 2.10977 A20 1.74713 -0.00015 0.00000 0.00852 0.00852 1.75565 A21 2.00285 -0.00002 0.00000 -0.00214 -0.00208 2.00076 A22 1.79738 0.00029 0.00000 0.00923 0.00905 1.80643 A23 1.53048 0.00024 0.00000 0.00306 0.00337 1.53385 A24 1.96414 -0.00037 0.00000 -0.01008 -0.01031 1.95384 A25 1.90470 0.00016 0.00000 -0.00059 -0.00082 1.90388 A26 1.62116 -0.00028 0.00000 -0.01859 -0.01869 1.60246 A27 1.70971 0.00025 0.00000 0.00317 0.00293 1.71264 A28 1.98188 0.00022 0.00000 0.04039 0.04014 2.02202 A29 1.35831 -0.00035 0.00000 -0.02516 -0.02510 1.33321 A30 2.09049 0.00012 0.00000 0.00792 0.00727 2.09776 A31 2.10200 0.00000 0.00000 -0.00791 -0.00791 2.09409 A32 2.02036 -0.00020 0.00000 -0.01009 -0.00986 2.01050 A33 1.90665 0.00001 0.00000 -0.00175 -0.00175 1.90490 A34 1.62531 -0.00023 0.00000 -0.01759 -0.01788 1.60743 A35 1.72205 0.00012 0.00000 0.00139 0.00133 1.72337 A36 1.35243 -0.00027 0.00000 -0.02184 -0.02190 1.33053 A37 1.96565 0.00040 0.00000 0.05488 0.05492 2.02057 A38 2.10100 0.00010 0.00000 -0.00635 -0.00644 2.09456 A39 2.09527 -0.00011 0.00000 -0.00280 -0.00381 2.09146 A40 2.01960 -0.00009 0.00000 -0.00608 -0.00594 2.01366 A41 1.40329 -0.00017 0.00000 -0.05064 -0.05033 1.35296 A42 1.40388 -0.00020 0.00000 -0.05962 -0.05935 1.34454 D1 -0.08039 -0.00021 0.00000 -0.01212 -0.01205 -0.09243 D2 -2.81376 -0.00016 0.00000 0.01617 0.01609 -2.79767 D3 1.87595 -0.00018 0.00000 -0.01161 -0.01180 1.86415 D4 -2.99881 -0.00003 0.00000 0.00014 0.00028 -2.99852 D5 0.55100 0.00002 0.00000 0.02843 0.02842 0.57942 D6 -1.04248 0.00000 0.00000 0.00064 0.00053 -1.04195 D7 0.00016 0.00005 0.00000 0.00562 0.00562 0.00579 D8 2.91752 -0.00012 0.00000 -0.00584 -0.00595 2.91157 D9 1.08157 -0.00033 0.00000 -0.01064 -0.01094 1.07063 D10 -2.91972 0.00021 0.00000 0.01839 0.01853 -2.90119 D11 -0.00236 0.00004 0.00000 0.00693 0.00696 0.00460 D12 -1.83831 -0.00017 0.00000 0.00213 0.00197 -1.83634 D13 -1.07053 0.00034 0.00000 0.01477 0.01521 -1.05531 D14 1.84683 0.00017 0.00000 0.00331 0.00364 1.85047 D15 0.01088 -0.00004 0.00000 -0.00149 -0.00135 0.00953 D16 -3.11401 0.00005 0.00000 0.00929 0.00917 -3.10483 D17 1.05394 0.00014 0.00000 0.00949 0.00921 1.06315 D18 0.88509 -0.00006 0.00000 -0.00456 -0.00433 0.88077 D19 3.04483 -0.00006 0.00000 -0.02009 -0.01986 3.02497 D20 3.06165 -0.00021 0.00000 -0.00720 -0.00712 3.05454 D21 -1.06179 -0.00021 0.00000 -0.02273 -0.02266 -1.08445 D22 2.99919 0.00005 0.00000 0.00232 0.00223 3.00142 D23 -0.55353 0.00004 0.00000 -0.02040 -0.02033 -0.57387 D24 1.05130 -0.00018 0.00000 -0.01352 -0.01338 1.03792 D25 0.08312 0.00024 0.00000 0.01352 0.01349 0.09661 D26 2.81358 0.00024 0.00000 -0.00920 -0.00907 2.80451 D27 -1.86478 0.00001 0.00000 -0.00232 -0.00211 -1.86688 D28 -1.08046 0.00010 0.00000 0.00137 0.00164 -1.07882 D29 3.09048 0.00020 0.00000 0.00141 0.00152 3.09201 D30 -0.91315 0.00015 0.00000 0.00854 0.00855 -0.90460 D31 -3.07153 0.00023 0.00000 0.02576 0.02567 -3.04586 D32 -3.08627 0.00017 0.00000 0.00548 0.00549 -3.08078 D33 1.03854 0.00026 0.00000 0.02270 0.02261 1.06115 D34 0.01514 0.00002 0.00000 -0.00043 -0.00050 0.01464 D35 -0.42526 0.00002 0.00000 0.00165 0.00174 -0.42351 D36 -1.83064 0.00026 0.00000 0.02657 0.02669 -1.80395 D37 1.71326 0.00057 0.00000 0.07142 0.07158 1.78484 D38 0.44956 0.00003 0.00000 -0.00088 -0.00104 0.44852 D39 0.00916 0.00003 0.00000 0.00120 0.00121 0.01037 D40 -1.39622 0.00026 0.00000 0.02612 0.02616 -1.37006 D41 2.14768 0.00058 0.00000 0.07097 0.07105 2.21873 D42 -1.69745 -0.00052 0.00000 -0.05896 -0.05925 -1.75670 D43 -2.13785 -0.00052 0.00000 -0.05688 -0.05700 -2.19485 D44 2.73995 -0.00028 0.00000 -0.03196 -0.03205 2.70790 D45 0.00066 0.00004 0.00000 0.01289 0.01284 0.01350 D46 1.85477 -0.00023 0.00000 -0.02860 -0.02874 1.82604 D47 1.41437 -0.00023 0.00000 -0.02652 -0.02649 1.38788 D48 0.00900 0.00000 0.00000 -0.00160 -0.00155 0.00745 D49 -2.73029 0.00032 0.00000 0.04325 0.04335 -2.68695 D50 -0.55627 -0.00052 0.00000 -0.01377 -0.01449 -0.57076 D51 1.45176 0.00011 0.00000 0.03025 0.03043 1.48220 D52 -2.08195 -0.00013 0.00000 0.00151 0.00151 -2.08044 D53 0.57260 0.00032 0.00000 0.00651 0.00765 0.58025 D54 -1.44232 -0.00011 0.00000 -0.03938 -0.03909 -1.48141 D55 2.08357 0.00015 0.00000 0.00357 0.00395 2.08752 Item Value Threshold Converged? Maximum Force 0.002717 0.000015 NO RMS Force 0.000570 0.000010 NO Maximum Displacement 0.116750 0.000060 NO RMS Displacement 0.018682 0.000040 NO Predicted change in Energy=-1.069023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233770 -0.188239 0.022390 2 6 0 -1.439539 -0.205689 -1.090525 3 1 0 -1.775682 -0.306743 0.987118 4 1 0 -0.371085 -0.250526 -0.987409 5 1 0 -1.782864 0.209702 -2.015874 6 6 0 -3.620508 -0.300365 -0.071896 7 6 0 -4.244793 -0.439380 -1.282335 8 1 0 -4.179318 -0.496825 0.824640 9 1 0 -5.296946 -0.652840 -1.323975 10 1 0 -3.848552 0.025730 -2.161725 11 6 0 -3.310695 -2.305325 -2.009148 12 6 0 -1.943341 -2.184472 -1.928904 13 1 0 -3.846744 -2.860627 -1.266855 14 1 0 -3.801999 -2.221031 -2.960342 15 1 0 -1.367625 -1.999039 -2.816084 16 1 0 -1.412696 -2.657955 -1.128015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367365 0.000000 3 H 1.074518 2.107085 0.000000 4 H 2.119710 1.074355 2.423801 0.000000 5 H 2.125133 1.070837 3.047085 1.806287 0.000000 6 C 1.394455 2.408982 2.127189 3.376300 2.723261 7 C 2.410310 2.821499 3.356266 3.889507 2.649619 8 H 2.126967 3.355444 2.416608 4.224550 3.782947 9 H 3.378106 3.890248 4.226137 4.953710 3.683947 10 H 2.724640 2.646577 3.784513 3.680777 2.078986 11 C 3.125535 2.958642 3.915125 3.729271 2.942732 12 C 2.806571 2.207323 3.472342 2.664310 2.401121 13 H 3.377202 3.588095 3.986479 4.355563 3.774592 14 H 3.935515 3.624781 4.832484 4.421146 3.298088 15 H 3.476512 2.489745 4.182669 2.719273 2.385643 16 H 2.845539 2.452700 3.183354 2.626869 3.024694 6 7 8 9 10 6 C 0.000000 7 C 1.369021 0.000000 8 H 1.074543 2.108775 0.000000 9 H 2.121882 1.074395 2.426928 0.000000 10 H 2.127375 1.070822 3.049729 1.805582 0.000000 11 C 2.805137 2.209648 3.472108 2.673080 2.397162 12 C 3.132287 2.959743 3.928072 3.736108 2.927290 13 H 2.834440 2.453797 3.173722 2.642096 3.021895 14 H 3.473474 2.487178 4.176284 2.715104 2.384931 15 H 3.935930 3.614280 4.839125 4.413412 3.268467 16 H 3.398242 3.600926 4.017156 4.375646 3.768835 11 12 13 14 15 11 C 0.000000 12 C 1.375028 0.000000 13 H 1.070845 2.125662 0.000000 14 H 1.073897 2.125985 1.810797 0.000000 15 H 2.126142 1.073743 3.047701 2.448728 0.000000 16 H 2.122062 1.071071 2.446414 3.042548 1.812672 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 1.275803 0.705273 -0.298438 2 6 0 0.421033 1.413456 0.500018 3 1 0 1.789415 1.218693 -1.090392 4 1 0 0.336901 2.478371 0.385489 5 1 0 0.137269 1.043141 1.463883 6 6 0 1.287660 -0.689126 -0.294526 7 6 0 0.439288 -1.407980 0.504055 8 1 0 1.813716 -1.197776 -1.081408 9 1 0 0.374969 -2.475177 0.397860 10 1 0 0.138936 -1.035844 1.462160 11 6 0 -1.516892 -0.696919 -0.237767 12 6 0 -1.529682 0.677993 -0.225295 13 1 0 -1.359019 -1.225716 -1.155459 14 1 0 -2.042512 -1.245403 0.521274 15 1 0 -2.059365 1.203131 0.547097 16 1 0 -1.393570 1.220397 -1.138786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4362505 3.6539846 2.3728426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9165017680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.602975103 A.U. after 12 cycles Convg = 0.4984D-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 -0.000440361 0.000990368 0.001945214 2 6 0.001373515 0.000691035 -0.001258761 3 1 -0.000373741 0.000143195 0.000216283 4 1 -0.000061961 0.000157964 -0.000018039 5 1 0.000105659 -0.000674582 -0.000433162 6 6 -0.000709908 0.000692609 0.000621585 7 6 -0.000259447 0.000813806 -0.000271674 8 1 0.000206375 0.000146511 0.000130962 9 1 0.000102126 -0.000088217 0.000163418 10 1 0.000009217 -0.000360295 -0.000183071 11 6 -0.000738232 0.000073129 0.000073036 12 6 -0.000174733 -0.000714104 0.001417137 13 1 0.000945805 -0.001585511 -0.001143796 14 1 0.000062190 0.000514472 0.000066817 15 1 -0.000128924 0.000172081 -0.000022328 16 1 0.000082418 -0.000972464 -0.001303621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945214 RMS 0.000693013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001625867 RMS 0.000280084 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 --- -0.03058 0.00196 0.00764 0.01053 0.01264 Eigenvalues --- 0.01534 0.01575 0.01748 0.02109 0.02231 Eigenvalues --- 0.02305 0.02563 0.02583 0.03217 0.03350 Eigenvalues --- 0.03553 0.04239 0.04742 0.04961 0.05682 Eigenvalues --- 0.07560 0.08044 0.08926 0.08993 0.10214 Eigenvalues --- 0.11555 0.12297 0.13722 0.22463 0.24559 Eigenvalues --- 0.25449 0.27105 0.33981 0.34027 0.34128 Eigenvalues --- 0.34297 0.34507 0.34551 0.46262 0.53507 Eigenvalues --- 0.55592 0.69889 Eigenvectors required to have negative eigenvalues: R15 R7 D23 A24 D5 1 0.44315 0.43843 0.20323 -0.20120 -0.19768 A12 D49 D43 D41 D37 1 -0.19478 -0.16524 0.16470 -0.16462 -0.16435 RFO step: Lambda0=6.976317813D-06 Lambda=-4.96636462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02074246 RMS(Int)= 0.00048984 Iteration 2 RMS(Cart)= 0.00041012 RMS(Int)= 0.00022026 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58394 0.00163 0.00000 0.00802 0.00805 2.59200 R2 2.03054 0.00002 0.00000 0.00022 0.00022 2.03077 R3 2.63514 0.00043 0.00000 -0.00006 0.00009 2.63522 R4 5.37729 0.00109 0.00000 0.07630 0.07636 5.45365 R5 2.03024 -0.00007 0.00000 0.00023 0.00023 2.03046 R6 2.02359 -0.00009 0.00000 -0.00143 -0.00143 2.02216 R7 4.17124 0.00033 0.00000 0.02718 0.02726 4.19850 R8 4.63493 0.00028 0.00000 0.07164 0.07172 4.70665 R9 4.53746 -0.00021 0.00000 -0.01477 -0.01472 4.52275 R10 2.58708 0.00041 0.00000 -0.00287 -0.00321 2.58387 R11 2.03059 -0.00002 0.00000 -0.00023 -0.00023 2.03036 R12 5.35631 0.00086 0.00000 0.12617 0.12593 5.48225 R13 2.03031 -0.00009 0.00000 -0.00013 -0.00013 2.03018 R14 2.02356 0.00000 0.00000 -0.00040 -0.00049 2.02307 R15 4.17563 0.00026 0.00000 -0.02425 -0.02447 4.15116 R16 4.63700 0.00043 0.00000 0.05950 0.05972 4.69673 R17 4.52998 -0.00010 0.00000 -0.00408 -0.00397 4.52601 R18 2.59843 -0.00003 0.00000 0.00197 0.00182 2.60025 R19 2.02360 -0.00059 0.00000 0.00213 0.00235 2.02595 R20 2.02937 -0.00005 0.00000 -0.00061 -0.00061 2.02876 R21 2.02908 -0.00002 0.00000 0.00052 0.00052 2.02960 R22 2.02403 -0.00056 0.00000 -0.00156 -0.00159 2.02244 A1 2.07341 0.00026 0.00000 0.00085 0.00078 2.07419 A2 2.11949 -0.00010 0.00000 0.00283 0.00269 2.12218 A3 2.06667 -0.00019 0.00000 -0.00416 -0.00397 2.06270 A4 1.71554 0.00041 0.00000 0.02003 0.02006 1.73560 A5 1.76178 -0.00020 0.00000 -0.02197 -0.02197 1.73981 A6 2.09448 0.00005 0.00000 -0.00078 -0.00080 2.09368 A7 2.10848 0.00009 0.00000 0.00386 0.00389 2.11237 A8 1.75993 -0.00012 0.00000 0.00069 0.00058 1.76050 A9 2.00202 -0.00005 0.00000 -0.00197 -0.00196 2.00006 A10 1.79880 0.00015 0.00000 0.01677 0.01677 1.81557 A11 1.51963 0.00022 0.00000 0.02207 0.02210 1.54173 A12 1.95859 -0.00043 0.00000 -0.02849 -0.02849 1.93010 A13 2.11933 -0.00004 0.00000 -0.00056 -0.00069 2.11864 A14 2.06628 -0.00022 0.00000 -0.00009 0.00001 2.06628 A15 1.75230 -0.00016 0.00000 0.01144 0.01103 1.76333 A16 2.07372 0.00025 0.00000 0.00044 0.00044 2.07415 A17 1.71640 0.00031 0.00000 0.00710 0.00736 1.72376 A18 2.09556 -0.00015 0.00000 -0.00275 -0.00267 2.09289 A19 2.10977 0.00023 0.00000 -0.00569 -0.00601 2.10376 A20 1.75565 0.00016 0.00000 0.02131 0.02126 1.77691 A21 2.00076 -0.00004 0.00000 0.00177 0.00185 2.00261 A22 1.80643 -0.00008 0.00000 -0.01569 -0.01574 1.79069 A23 1.53385 0.00007 0.00000 -0.02166 -0.02135 1.51250 A24 1.95384 -0.00036 0.00000 0.00153 0.00123 1.95506 A25 1.90388 0.00008 0.00000 0.00139 0.00126 1.90514 A26 1.60246 -0.00010 0.00000 -0.00716 -0.00736 1.59510 A27 1.71264 0.00015 0.00000 0.01363 0.01362 1.72626 A28 2.02202 0.00025 0.00000 0.04198 0.04225 2.06427 A29 1.33321 -0.00017 0.00000 -0.02022 -0.02026 1.31295 A30 2.09776 -0.00031 0.00000 -0.02152 -0.02208 2.07569 A31 2.09409 0.00003 0.00000 -0.00105 -0.00099 2.09310 A32 2.01050 0.00021 0.00000 0.00742 0.00716 2.01766 A33 1.90490 0.00018 0.00000 0.00018 -0.00030 1.90460 A34 1.60743 -0.00023 0.00000 -0.02405 -0.02408 1.58335 A35 1.72337 0.00018 0.00000 -0.00770 -0.00794 1.71543 A36 1.33053 -0.00028 0.00000 -0.02203 -0.02201 1.30852 A37 2.02057 0.00010 0.00000 0.02665 0.02664 2.04720 A38 2.09456 -0.00010 0.00000 -0.00571 -0.00561 2.08895 A39 2.09146 0.00005 0.00000 0.00913 0.00879 2.10025 A40 2.01366 0.00002 0.00000 -0.00458 -0.00432 2.00934 A41 1.35296 0.00005 0.00000 -0.04901 -0.04915 1.30380 A42 1.34454 0.00008 0.00000 -0.02013 -0.02023 1.32431 D1 -0.09243 -0.00005 0.00000 -0.00077 -0.00079 -0.09323 D2 -2.79767 -0.00027 0.00000 -0.00321 -0.00330 -2.80097 D3 1.86415 0.00008 0.00000 0.02010 0.02003 1.88417 D4 -2.99852 0.00010 0.00000 0.00215 0.00221 -2.99632 D5 0.57942 -0.00012 0.00000 -0.00029 -0.00030 0.57912 D6 -1.04195 0.00023 0.00000 0.02302 0.02303 -1.01892 D7 0.00579 -0.00009 0.00000 -0.01677 -0.01681 -0.01102 D8 2.91157 -0.00013 0.00000 -0.01774 -0.01793 2.89364 D9 1.07063 -0.00032 0.00000 -0.03313 -0.03348 1.03716 D10 -2.90119 0.00001 0.00000 -0.01451 -0.01444 -2.91563 D11 0.00460 -0.00004 0.00000 -0.01548 -0.01556 -0.01096 D12 -1.83634 -0.00023 0.00000 -0.03088 -0.03111 -1.86745 D13 -1.05531 0.00030 0.00000 -0.00568 -0.00546 -1.06077 D14 1.85047 0.00026 0.00000 -0.00666 -0.00658 1.84389 D15 0.00953 0.00007 0.00000 -0.02205 -0.02213 -0.01259 D16 -3.10483 -0.00021 0.00000 0.01737 0.01716 -3.08767 D17 1.06315 -0.00008 0.00000 0.02179 0.02162 1.08477 D18 0.88077 0.00001 0.00000 0.01885 0.01868 0.89944 D19 3.02497 -0.00015 0.00000 0.00217 0.00223 3.02720 D20 3.05454 0.00007 0.00000 0.02486 0.02475 3.07928 D21 -1.08445 -0.00008 0.00000 0.00817 0.00830 -1.07614 D22 3.00142 -0.00011 0.00000 -0.00322 -0.00339 2.99803 D23 -0.57387 0.00000 0.00000 -0.02061 -0.02073 -0.59459 D24 1.03792 -0.00006 0.00000 0.00241 0.00233 1.04025 D25 0.09661 0.00000 0.00000 -0.00217 -0.00221 0.09441 D26 2.80451 0.00011 0.00000 -0.01957 -0.01955 2.78497 D27 -1.86688 0.00005 0.00000 0.00346 0.00351 -1.86337 D28 -1.07882 -0.00029 0.00000 0.00422 0.00446 -1.07436 D29 3.09201 -0.00011 0.00000 -0.00105 -0.00104 3.09096 D30 -0.90460 0.00000 0.00000 0.03504 0.03490 -0.86970 D31 -3.04586 0.00000 0.00000 0.03891 0.03881 -3.00705 D32 -3.08078 0.00013 0.00000 0.03527 0.03525 -3.04552 D33 1.06115 0.00012 0.00000 0.03914 0.03916 1.10031 D34 0.01464 -0.00020 0.00000 -0.03634 -0.03626 -0.02163 D35 -0.42351 -0.00021 0.00000 -0.03330 -0.03310 -0.45661 D36 -1.80395 0.00001 0.00000 -0.00328 -0.00312 -1.80707 D37 1.78484 0.00010 0.00000 0.00079 0.00086 1.78570 D38 0.44852 -0.00015 0.00000 -0.02916 -0.02931 0.41922 D39 0.01037 -0.00016 0.00000 -0.02613 -0.02614 -0.01577 D40 -1.37006 0.00007 0.00000 0.00390 0.00384 -1.36622 D41 2.21873 0.00015 0.00000 0.00796 0.00782 2.22655 D42 -1.75670 -0.00041 0.00000 -0.08223 -0.08216 -1.83887 D43 -2.19485 -0.00043 0.00000 -0.07919 -0.07900 -2.27385 D44 2.70790 -0.00020 0.00000 -0.04917 -0.04902 2.65888 D45 0.01350 -0.00012 0.00000 -0.04510 -0.04504 -0.03154 D46 1.82604 -0.00025 0.00000 -0.04492 -0.04514 1.78090 D47 1.38788 -0.00027 0.00000 -0.04188 -0.04197 1.34591 D48 0.00745 -0.00004 0.00000 -0.01186 -0.01200 -0.00455 D49 -2.68695 0.00004 0.00000 -0.00779 -0.00801 -2.69496 D50 -0.57076 0.00005 0.00000 -0.01159 -0.01247 -0.58322 D51 1.48220 0.00024 0.00000 0.02788 0.02683 1.50902 D52 -2.08044 0.00005 0.00000 -0.00934 -0.01021 -2.09065 D53 0.58025 0.00033 0.00000 -0.00074 -0.00038 0.57987 D54 -1.48141 -0.00006 0.00000 -0.02170 -0.02150 -1.50291 D55 2.08752 0.00005 0.00000 -0.01733 -0.01717 2.07035 Item Value Threshold Converged? Maximum Force 0.001626 0.000015 NO RMS Force 0.000280 0.000010 NO Maximum Displacement 0.088651 0.000060 NO RMS Displacement 0.020776 0.000040 NO Predicted change in Energy=-2.662731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231177 -0.166223 0.022669 2 6 0 -1.432655 -0.201314 -1.092001 3 1 0 -1.774285 -0.259831 0.990827 4 1 0 -0.363964 -0.234200 -0.985641 5 1 0 -1.775288 0.186943 -2.028448 6 6 0 -3.616804 -0.295208 -0.066963 7 6 0 -4.241086 -0.449768 -1.273593 8 1 0 -4.170679 -0.492907 0.832212 9 1 0 -5.290110 -0.678895 -1.308615 10 1 0 -3.858124 0.031639 -2.149775 11 6 0 -3.321467 -2.299020 -2.021956 12 6 0 -1.953219 -2.197194 -1.917624 13 1 0 -3.851957 -2.904191 -1.313632 14 1 0 -3.796130 -2.179394 -2.977440 15 1 0 -1.365839 -2.002293 -2.795413 16 1 0 -1.433374 -2.691767 -1.123549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371626 0.000000 3 H 1.074636 2.111471 0.000000 4 H 2.123157 1.074474 2.428186 0.000000 5 H 2.130644 1.070082 3.052153 1.804618 0.000000 6 C 1.394501 2.414544 2.124864 3.380630 2.733326 7 C 2.408408 2.825242 3.353921 3.893773 2.656194 8 H 2.126911 3.359225 2.412921 4.226416 3.792554 9 H 3.375236 3.892937 4.221857 4.956710 3.690773 10 H 2.721327 2.656323 3.780308 3.692565 2.092138 11 C 3.149293 2.972002 3.953344 3.752899 2.927579 12 C 2.822559 2.221750 3.499211 2.692149 2.393334 13 H 3.450956 3.634237 4.076750 4.404830 3.791915 14 H 3.937333 3.612990 4.849714 4.419367 3.253296 15 H 3.472974 2.479839 4.187913 2.721246 2.355554 16 H 2.885945 2.490652 3.240543 2.683708 3.036893 6 7 8 9 10 6 C 0.000000 7 C 1.367324 0.000000 8 H 1.074420 2.107423 0.000000 9 H 2.118695 1.074326 2.422985 0.000000 10 H 2.122068 1.070565 3.043860 1.806376 0.000000 11 C 2.815046 2.196697 3.482740 2.647492 2.395060 12 C 3.132093 2.950019 3.922157 3.716310 2.941132 13 H 2.901081 2.485400 3.243535 2.649575 3.052585 14 H 3.471771 2.468337 4.183058 2.696006 2.361682 15 H 3.927521 3.604624 4.827529 4.400210 3.281038 16 H 3.409873 3.596154 4.019058 4.354344 3.788073 11 12 13 14 15 11 C 0.000000 12 C 1.375993 0.000000 13 H 1.072089 2.114204 0.000000 14 H 1.073576 2.125994 1.815683 0.000000 15 H 2.123856 1.074018 3.031481 2.443525 0.000000 16 H 2.127506 1.070232 2.435323 3.046646 1.809713 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 1.322165 0.644732 -0.290306 2 6 0 0.491020 1.400454 0.496739 3 1 0 1.878741 1.129441 -1.071410 4 1 0 0.469829 2.468754 0.383683 5 1 0 0.164726 1.047203 1.452679 6 6 0 1.256349 -0.748205 -0.295446 7 6 0 0.367196 -1.422072 0.495050 8 1 0 1.755142 -1.280277 -1.084422 9 1 0 0.243099 -2.482765 0.377976 10 1 0 0.103171 -1.044012 1.461213 11 6 0 -1.555259 -0.633210 -0.217227 12 6 0 -1.498309 0.741397 -0.241089 13 1 0 -1.486049 -1.171233 -1.141952 14 1 0 -2.083025 -1.133765 0.572376 15 1 0 -1.986855 1.307497 0.529865 16 1 0 -1.357755 1.260587 -1.166336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410461 3.6309584 2.3592517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6211272643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.603078154 A.U. after 13 cycles Convg = 0.1743D-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 0.000641017 -0.000281208 -0.000628996 2 6 -0.001250432 -0.000735489 0.001464376 3 1 0.000108382 0.000023491 -0.000137162 4 1 -0.000147993 -0.000197237 0.000105989 5 1 -0.000423942 0.000156714 -0.000338892 6 6 0.001527692 0.000624143 0.002640807 7 6 -0.002103826 -0.000578824 -0.002009351 8 1 0.000330298 0.000233901 0.000326758 9 1 -0.000057827 0.000413931 -0.000155811 10 1 0.000145648 -0.000754074 -0.000891148 11 6 0.001266716 -0.001404634 0.002670490 12 6 0.001608414 0.002038525 -0.002398240 13 1 -0.001507818 0.001392572 -0.000970468 14 1 0.000065634 -0.000373031 -0.000011049 15 1 0.000212188 0.000255574 0.000296115 16 1 -0.000414150 -0.000814353 0.000036583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670490 RMS 0.001074725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002510337 RMS 0.000410336 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03055 0.00214 0.00439 0.01228 0.01316 Eigenvalues --- 0.01531 0.01573 0.01786 0.02128 0.02227 Eigenvalues --- 0.02306 0.02558 0.02577 0.03204 0.03366 Eigenvalues --- 0.03550 0.04233 0.04725 0.04948 0.05776 Eigenvalues --- 0.07501 0.08018 0.08909 0.08977 0.10197 Eigenvalues --- 0.11502 0.12259 0.13702 0.22267 0.24310 Eigenvalues --- 0.25253 0.27055 0.33980 0.34024 0.34126 Eigenvalues --- 0.34297 0.34505 0.34550 0.46189 0.53467 Eigenvalues --- 0.55493 0.69872 Eigenvectors required to have negative eigenvalues: R15 R7 D23 D5 A24 1 -0.44092 -0.43950 -0.20220 0.19797 0.19732 A12 D41 D37 D49 D43 1 0.19300 0.16764 0.16711 0.16664 -0.16585 RFO step: Lambda0=1.726448990D-07 Lambda=-4.60052950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01598904 RMS(Int)= 0.00042365 Iteration 2 RMS(Cart)= 0.00031892 RMS(Int)= 0.00022278 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00022278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59200 -0.00092 0.00000 -0.01184 -0.01232 2.57968 R2 2.03077 -0.00008 0.00000 -0.00037 -0.00037 2.03039 R3 2.63522 -0.00030 0.00000 -0.00260 -0.00251 2.63272 R4 5.45365 0.00001 0.00000 0.08221 0.08222 5.53587 R5 2.03046 -0.00013 0.00000 -0.00053 -0.00053 2.02993 R6 2.02216 0.00080 0.00000 0.00081 0.00066 2.02282 R7 4.19850 -0.00044 0.00000 -0.02946 -0.02968 4.16882 R8 4.70665 -0.00017 0.00000 0.06186 0.06186 4.76852 R9 4.52275 -0.00019 0.00000 -0.00512 -0.00495 4.51780 R10 2.58387 0.00251 0.00000 0.01520 0.01545 2.59932 R11 2.03036 0.00006 0.00000 0.00018 0.00018 2.03054 R12 5.48225 0.00060 0.00000 0.07094 0.07108 5.55333 R13 2.03018 -0.00003 0.00000 0.00027 0.00027 2.03045 R14 2.02307 0.00017 0.00000 0.00345 0.00368 2.02676 R15 4.15116 0.00026 0.00000 0.04087 0.04057 4.19172 R16 4.69673 -0.00056 0.00000 0.01378 0.01392 4.71065 R17 4.52601 -0.00026 0.00000 -0.01625 -0.01622 4.50979 R18 2.60025 0.00054 0.00000 0.00262 0.00252 2.60277 R19 2.02595 -0.00027 0.00000 -0.00292 -0.00301 2.02294 R20 2.02876 -0.00006 0.00000 0.00172 0.00172 2.03048 R21 2.02960 -0.00008 0.00000 -0.00149 -0.00149 2.02811 R22 2.02244 0.00022 0.00000 0.00675 0.00689 2.02934 A1 2.07419 0.00011 0.00000 -0.00235 -0.00247 2.07171 A2 2.12218 -0.00012 0.00000 0.00003 0.00000 2.12218 A3 2.06270 0.00004 0.00000 0.00241 0.00254 2.06524 A4 1.73560 -0.00007 0.00000 0.00232 0.00253 1.73813 A5 1.73981 0.00023 0.00000 0.00125 0.00105 1.74087 A6 2.09368 -0.00030 0.00000 -0.00222 -0.00220 2.09148 A7 2.11237 0.00019 0.00000 -0.00661 -0.00688 2.10550 A8 1.76050 0.00057 0.00000 0.01640 0.01624 1.77674 A9 2.00006 0.00005 0.00000 0.00303 0.00318 2.00324 A10 1.81557 -0.00036 0.00000 -0.01430 -0.01428 1.80129 A11 1.54173 -0.00028 0.00000 -0.00902 -0.00884 1.53289 A12 1.93010 0.00004 0.00000 0.00687 0.00665 1.93675 A13 2.11864 0.00001 0.00000 0.00092 0.00089 2.11952 A14 2.06628 -0.00005 0.00000 -0.00089 -0.00089 2.06539 A15 1.76333 0.00006 0.00000 0.00001 -0.00014 1.76319 A16 2.07415 0.00004 0.00000 0.00071 0.00073 2.07488 A17 1.72376 0.00031 0.00000 0.02178 0.02182 1.74558 A18 2.09289 0.00019 0.00000 0.00000 -0.00003 2.09286 A19 2.10376 0.00001 0.00000 0.00692 0.00705 2.11081 A20 1.77691 -0.00047 0.00000 0.00296 0.00273 1.77964 A21 2.00261 -0.00007 0.00000 -0.00391 -0.00401 1.99860 A22 1.79069 0.00046 0.00000 0.01808 0.01794 1.80863 A23 1.51250 0.00022 0.00000 0.00463 0.00485 1.51735 A24 1.95506 -0.00037 0.00000 -0.03596 -0.03621 1.91886 A25 1.90514 0.00018 0.00000 -0.00862 -0.00889 1.89626 A26 1.59510 -0.00020 0.00000 -0.00931 -0.00935 1.58576 A27 1.72626 0.00007 0.00000 -0.00383 -0.00378 1.72248 A28 2.06427 -0.00039 0.00000 -0.01575 -0.01628 2.04799 A29 1.31295 -0.00028 0.00000 -0.02042 -0.02047 1.29248 A30 2.07569 0.00094 0.00000 0.04186 0.04186 2.11754 A31 2.09310 -0.00026 0.00000 -0.01042 -0.01055 2.08255 A32 2.01766 -0.00055 0.00000 -0.01948 -0.01975 1.99792 A33 1.90460 -0.00022 0.00000 0.00740 0.00769 1.91230 A34 1.58335 0.00026 0.00000 -0.01305 -0.01332 1.57003 A35 1.71543 -0.00022 0.00000 0.00498 0.00518 1.72062 A36 1.30852 0.00020 0.00000 -0.01268 -0.01284 1.29568 A37 2.04720 0.00031 0.00000 0.04917 0.04953 2.09673 A38 2.08895 0.00032 0.00000 0.00097 0.00094 2.08989 A39 2.10025 -0.00045 0.00000 -0.02567 -0.02642 2.07383 A40 2.00934 0.00010 0.00000 0.00760 0.00743 2.01677 A41 1.30380 0.00020 0.00000 -0.00698 -0.00734 1.29646 A42 1.32431 0.00006 0.00000 -0.03882 -0.03920 1.28511 D1 -0.09323 -0.00004 0.00000 0.00375 0.00380 -0.08943 D2 -2.80097 0.00009 0.00000 0.01847 0.01842 -2.78255 D3 1.88417 -0.00023 0.00000 -0.00337 -0.00343 1.88074 D4 -2.99632 -0.00016 0.00000 0.00304 0.00315 -2.99316 D5 0.57912 -0.00003 0.00000 0.01776 0.01777 0.59690 D6 -1.01892 -0.00034 0.00000 -0.00408 -0.00408 -1.02299 D7 -0.01102 0.00023 0.00000 0.00680 0.00671 -0.00431 D8 2.89364 0.00023 0.00000 0.01043 0.01035 2.90399 D9 1.03716 -0.00017 0.00000 -0.01523 -0.01532 1.02184 D10 -2.91563 0.00010 0.00000 0.00671 0.00673 -2.90890 D11 -0.01096 0.00010 0.00000 0.01035 0.01036 -0.00060 D12 -1.86745 -0.00030 0.00000 -0.01531 -0.01530 -1.88275 D13 -1.06077 0.00016 0.00000 0.01102 0.01122 -1.04955 D14 1.84389 0.00017 0.00000 0.01465 0.01485 1.85874 D15 -0.01259 -0.00023 0.00000 -0.01101 -0.01081 -0.02340 D16 -3.08767 0.00042 0.00000 0.02964 0.02947 -3.05820 D17 1.08477 0.00034 0.00000 0.02603 0.02571 1.11048 D18 0.89944 0.00002 0.00000 -0.00124 -0.00093 0.89851 D19 3.02720 0.00042 0.00000 -0.00391 -0.00374 3.02346 D20 3.07928 -0.00022 0.00000 -0.00234 -0.00221 3.07708 D21 -1.07614 0.00019 0.00000 -0.00502 -0.00501 -1.08116 D22 2.99803 0.00003 0.00000 0.00532 0.00529 3.00332 D23 -0.59459 0.00035 0.00000 0.01200 0.01200 -0.58259 D24 1.04025 -0.00029 0.00000 -0.01923 -0.01900 1.02125 D25 0.09441 0.00004 0.00000 0.00189 0.00185 0.09626 D26 2.78497 0.00036 0.00000 0.00856 0.00856 2.79353 D27 -1.86337 -0.00028 0.00000 -0.02266 -0.02244 -1.88581 D28 -1.07436 0.00081 0.00000 0.03897 0.03902 -1.03534 D29 3.09096 0.00074 0.00000 0.03290 0.03281 3.12377 D30 -0.86970 -0.00009 0.00000 0.01084 0.01096 -0.85874 D31 -3.00705 0.00024 0.00000 0.02830 0.02838 -2.97867 D32 -3.04552 -0.00029 0.00000 0.00221 0.00229 -3.04323 D33 1.10031 0.00004 0.00000 0.01968 0.01971 1.12003 D34 -0.02163 0.00068 0.00000 0.00138 0.00128 -0.02035 D35 -0.45661 0.00046 0.00000 0.00048 0.00047 -0.45614 D36 -1.80707 0.00034 0.00000 0.01231 0.01238 -1.79469 D37 1.78570 0.00039 0.00000 0.05340 0.05318 1.83888 D38 0.41922 0.00071 0.00000 0.00486 0.00467 0.42389 D39 -0.01577 0.00049 0.00000 0.00395 0.00387 -0.01190 D40 -1.36622 0.00038 0.00000 0.01578 0.01577 -1.35045 D41 2.22655 0.00042 0.00000 0.05688 0.05657 2.28312 D42 -1.83887 0.00055 0.00000 0.00137 0.00143 -1.83744 D43 -2.27385 0.00033 0.00000 0.00046 0.00062 -2.27324 D44 2.65888 0.00022 0.00000 0.01229 0.01253 2.67140 D45 -0.03154 0.00026 0.00000 0.05339 0.05333 0.02179 D46 1.78090 0.00041 0.00000 -0.02124 -0.02128 1.75962 D47 1.34591 0.00019 0.00000 -0.02214 -0.02209 1.32382 D48 -0.00455 0.00008 0.00000 -0.01031 -0.01018 -0.01472 D49 -2.69496 0.00012 0.00000 0.03078 0.03062 -2.66434 D50 -0.58322 -0.00096 0.00000 -0.02954 -0.02903 -0.61225 D51 1.50902 -0.00035 0.00000 -0.01085 -0.01083 1.49820 D52 -2.09065 -0.00016 0.00000 0.01230 0.01228 -2.07837 D53 0.57987 -0.00044 0.00000 -0.00880 -0.00818 0.57169 D54 -1.50291 0.00000 0.00000 -0.03979 -0.03883 -1.54174 D55 2.07035 -0.00002 0.00000 0.00067 0.00144 2.07179 Item Value Threshold Converged? Maximum Force 0.002510 0.000015 NO RMS Force 0.000410 0.000010 NO Maximum Displacement 0.072753 0.000060 NO RMS Displacement 0.016012 0.000040 NO Predicted change in Energy=-2.429784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229223 -0.159893 0.022676 2 6 0 -1.440077 -0.207307 -1.090212 3 1 0 -1.765753 -0.248067 0.987994 4 1 0 -0.371677 -0.247710 -0.986380 5 1 0 -1.785523 0.192190 -2.021283 6 6 0 -3.614584 -0.282376 -0.059217 7 6 0 -4.249695 -0.451744 -1.267500 8 1 0 -4.165248 -0.460773 0.846058 9 1 0 -5.301289 -0.670674 -1.294022 10 1 0 -3.867378 0.003758 -2.160047 11 6 0 -3.309231 -2.312570 -2.024540 12 6 0 -1.941674 -2.191040 -1.914741 13 1 0 -3.871191 -2.914524 -1.340574 14 1 0 -3.774257 -2.176588 -2.983589 15 1 0 -1.354522 -1.976042 -2.787005 16 1 0 -1.434834 -2.730266 -1.136560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365107 0.000000 3 H 1.074438 2.103964 0.000000 4 H 2.115746 1.074194 2.416940 0.000000 5 H 2.120991 1.070431 3.041375 1.806514 0.000000 6 C 1.393175 2.407710 2.125089 3.373022 2.724038 7 C 2.414962 2.825797 3.361355 3.893543 2.656122 8 H 2.125248 3.352602 2.413082 4.218342 3.783001 9 H 3.381151 3.894252 4.229209 4.957279 3.692432 10 H 2.733974 2.660993 3.793469 3.696032 2.094966 11 C 3.160938 2.966282 3.964827 3.737732 2.931811 12 C 2.821671 2.206047 3.497422 2.665197 2.390715 13 H 3.484609 3.647192 4.118870 4.414062 3.803294 14 H 3.935965 3.593235 4.850438 4.391692 3.239167 15 H 3.458006 2.452519 4.172005 2.682418 2.339513 16 H 2.929454 2.523390 3.283984 2.704800 3.073510 6 7 8 9 10 6 C 0.000000 7 C 1.375500 0.000000 8 H 1.074513 2.115264 0.000000 9 H 2.126145 1.074469 2.431993 0.000000 10 H 2.135243 1.072514 3.056335 1.805812 0.000000 11 C 2.842081 2.218165 3.521683 2.682867 2.386476 12 C 3.143978 2.961593 3.944631 3.739494 2.930128 13 H 2.938694 2.492768 3.299806 2.661242 3.031158 14 H 3.487906 2.479131 4.214628 2.730246 2.332553 15 H 3.926476 3.607548 4.836875 4.417007 3.259928 16 H 3.450239 3.623845 4.066514 4.383627 3.799959 11 12 13 14 15 11 C 0.000000 12 C 1.377329 0.000000 13 H 1.070494 2.139189 0.000000 14 H 1.074484 2.121557 1.803731 0.000000 15 H 2.124968 1.073227 3.050661 2.435976 0.000000 16 H 2.115736 1.073880 2.451817 3.031662 1.816390 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 1.307564 0.680616 -0.285608 2 6 0 0.451047 1.402761 0.494394 3 1 0 1.851664 1.187934 -1.060850 4 1 0 0.394581 2.469367 0.380135 5 1 0 0.147545 1.037671 1.453779 6 6 0 1.288151 -0.712394 -0.294554 7 6 0 0.407033 -1.422684 0.487187 8 1 0 1.817565 -1.224856 -1.076656 9 1 0 0.323993 -2.487397 0.368966 10 1 0 0.104586 -1.056849 1.448944 11 6 0 -1.552603 -0.663637 -0.222695 12 6 0 -1.513462 0.713083 -0.234775 13 1 0 -1.481835 -1.230402 -1.128083 14 1 0 -2.057292 -1.168658 0.580274 15 1 0 -1.997101 1.266352 0.547403 16 1 0 -1.430083 1.220369 -1.177604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470780 3.6083887 2.3464828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3479963621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.602894107 A.U. after 12 cycles Convg = 0.6646D-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 -0.002280390 -0.000910083 0.004840106 2 6 0.002988082 -0.000704566 -0.003756619 3 1 -0.000431369 -0.000187706 0.000387618 4 1 0.000147793 0.000269224 -0.000378582 5 1 0.000121764 -0.000590061 -0.000811722 6 6 -0.003287889 -0.000577001 -0.004881486 7 6 0.002410475 0.000622891 0.003121884 8 1 -0.000064579 0.000141579 -0.000174124 9 1 0.000158483 -0.000159838 0.000178048 10 1 -0.000142304 -0.000300055 0.001478552 11 6 -0.001080015 0.003783530 -0.003265902 12 6 -0.001806926 -0.004054297 0.002498768 13 1 0.002156866 -0.000457138 0.001497385 14 1 -0.000101474 0.000430858 0.000239698 15 1 0.000084626 -0.000842200 -0.000215517 16 1 0.001126857 0.003534864 -0.000758107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004881486 RMS 0.001950034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004238887 RMS 0.000724231 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03049 -0.00116 0.00330 0.01288 0.01464 Eigenvalues --- 0.01542 0.01581 0.01947 0.02130 0.02242 Eigenvalues --- 0.02295 0.02551 0.02610 0.03191 0.03509 Eigenvalues --- 0.03554 0.04446 0.04735 0.04933 0.06319 Eigenvalues --- 0.07478 0.08048 0.08910 0.08979 0.10185 Eigenvalues --- 0.11503 0.12231 0.13704 0.22213 0.24184 Eigenvalues --- 0.25144 0.27087 0.33980 0.34023 0.34126 Eigenvalues --- 0.34297 0.34505 0.34549 0.46125 0.54018 Eigenvalues --- 0.55429 0.69874 Eigenvectors required to have negative eigenvalues: R15 R7 D23 A24 D5 1 -0.44196 -0.43883 -0.20160 0.19873 0.19635 A12 D49 D41 D43 D37 1 0.19160 0.16508 0.16459 -0.16431 0.16269 RFO step: Lambda0=5.565239132D-07 Lambda=-1.15742043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.02673817 RMS(Int)= 0.00065852 Iteration 2 RMS(Cart)= 0.00059611 RMS(Int)= 0.00026261 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57968 0.00424 0.00000 -0.00488 -0.00514 2.57454 R2 2.03039 0.00018 0.00000 -0.00003 -0.00003 2.03036 R3 2.63272 0.00046 0.00000 0.00149 0.00139 2.63411 R4 5.53587 0.00056 0.00000 -0.15056 -0.15059 5.38528 R5 2.02993 0.00010 0.00000 -0.00028 -0.00028 2.02965 R6 2.02282 -0.00006 0.00000 -0.00268 -0.00288 2.01994 R7 4.16882 -0.00019 0.00000 0.00753 0.00784 4.17667 R8 4.76852 -0.00115 0.00000 -0.10691 -0.10734 4.66118 R9 4.51780 -0.00011 0.00000 0.00749 0.00775 4.52555 R10 2.59932 -0.00346 0.00000 0.00249 0.00247 2.60179 R11 2.03054 -0.00014 0.00000 0.00009 0.00009 2.03063 R12 5.55333 -0.00165 0.00000 -0.16670 -0.16708 5.38625 R13 2.03045 -0.00013 0.00000 0.00015 0.00015 2.03061 R14 2.02676 -0.00045 0.00000 0.00223 0.00239 2.02915 R15 4.19172 0.00018 0.00000 -0.02305 -0.02325 4.16847 R16 4.71065 0.00027 0.00000 -0.07566 -0.07527 4.63537 R17 4.50979 -0.00034 0.00000 0.03649 0.03655 4.54634 R18 2.60277 -0.00069 0.00000 -0.00227 -0.00217 2.60061 R19 2.02294 0.00024 0.00000 -0.00427 -0.00424 2.01871 R20 2.03048 -0.00012 0.00000 0.00033 0.00033 2.03081 R21 2.02811 0.00005 0.00000 -0.00055 -0.00055 2.02755 R22 2.02934 -0.00096 0.00000 -0.00264 -0.00204 2.02730 A1 2.07171 0.00020 0.00000 0.00289 0.00280 2.07451 A2 2.12218 -0.00027 0.00000 -0.00227 -0.00231 2.11987 A3 2.06524 0.00007 0.00000 -0.00163 -0.00154 2.06369 A4 1.73813 0.00037 0.00000 -0.01555 -0.01524 1.72289 A5 1.74087 0.00015 0.00000 0.00175 0.00160 1.74247 A6 2.09148 0.00046 0.00000 0.00310 0.00302 2.09450 A7 2.10550 -0.00021 0.00000 -0.00052 -0.00074 2.10476 A8 1.77674 -0.00067 0.00000 -0.01643 -0.01644 1.76030 A9 2.00324 -0.00011 0.00000 0.00239 0.00263 2.00587 A10 1.80129 0.00025 0.00000 0.00465 0.00460 1.80588 A11 1.53289 0.00013 0.00000 0.00014 0.00045 1.53334 A12 1.93675 -0.00011 0.00000 0.01393 0.01351 1.95026 A13 2.11952 0.00002 0.00000 -0.00050 -0.00084 2.11868 A14 2.06539 -0.00028 0.00000 0.00162 0.00183 2.06722 A15 1.76319 -0.00043 0.00000 0.00692 0.00676 1.76995 A16 2.07488 0.00024 0.00000 -0.00202 -0.00193 2.07295 A17 1.74558 -0.00010 0.00000 -0.03894 -0.03890 1.70668 A18 2.09286 -0.00044 0.00000 0.00015 0.00003 2.09290 A19 2.11081 0.00028 0.00000 0.00471 0.00476 2.11556 A20 1.77964 0.00058 0.00000 -0.02103 -0.02123 1.75841 A21 1.99860 0.00011 0.00000 -0.00281 -0.00274 1.99586 A22 1.80863 -0.00025 0.00000 -0.01080 -0.01102 1.79761 A23 1.51735 0.00006 0.00000 0.00013 0.00047 1.51782 A24 1.91886 -0.00002 0.00000 0.04264 0.04235 1.96121 A25 1.89626 0.00038 0.00000 -0.00708 -0.00750 1.88876 A26 1.58576 0.00025 0.00000 0.02500 0.02492 1.61068 A27 1.72248 0.00038 0.00000 -0.02080 -0.02095 1.70154 A28 2.04799 0.00006 0.00000 -0.02454 -0.02508 2.02291 A29 1.29248 0.00039 0.00000 0.04356 0.04377 1.33625 A30 2.11754 -0.00108 0.00000 0.00164 0.00127 2.11881 A31 2.08255 0.00010 0.00000 0.00598 0.00615 2.08870 A32 1.99792 0.00077 0.00000 -0.00242 -0.00235 1.99557 A33 1.91230 -0.00015 0.00000 0.00808 0.00762 1.91991 A34 1.57003 -0.00021 0.00000 0.02842 0.02815 1.59819 A35 1.72062 -0.00021 0.00000 0.01602 0.01553 1.73614 A36 1.29568 -0.00021 0.00000 0.02825 0.02826 1.32395 A37 2.09673 -0.00034 0.00000 -0.06329 -0.06317 2.03356 A38 2.08989 -0.00012 0.00000 0.00857 0.00836 2.09825 A39 2.07383 0.00086 0.00000 -0.00503 -0.00588 2.06794 A40 2.01677 -0.00050 0.00000 0.00975 0.01028 2.02705 A41 1.29646 0.00029 0.00000 0.04734 0.04726 1.34373 A42 1.28511 0.00039 0.00000 0.05513 0.05525 1.34036 D1 -0.08943 -0.00001 0.00000 -0.00262 -0.00258 -0.09201 D2 -2.78255 -0.00037 0.00000 -0.01594 -0.01600 -2.79856 D3 1.88074 0.00003 0.00000 -0.00705 -0.00713 1.87361 D4 -2.99316 -0.00002 0.00000 0.00248 0.00267 -2.99049 D5 0.59690 -0.00038 0.00000 -0.01084 -0.01075 0.58615 D6 -1.02299 0.00003 0.00000 -0.00195 -0.00188 -1.02487 D7 -0.00431 -0.00010 0.00000 -0.00320 -0.00319 -0.00750 D8 2.90399 -0.00018 0.00000 -0.00788 -0.00804 2.89594 D9 1.02184 0.00031 0.00000 0.03379 0.03355 1.05539 D10 -2.90890 -0.00013 0.00000 0.00128 0.00146 -2.90743 D11 -0.00060 -0.00021 0.00000 -0.00339 -0.00339 -0.00399 D12 -1.88275 0.00028 0.00000 0.03827 0.03820 -1.84454 D13 -1.04955 0.00042 0.00000 -0.01663 -0.01611 -1.06567 D14 1.85874 0.00034 0.00000 -0.02131 -0.02097 1.83778 D15 -0.02340 0.00083 0.00000 0.02035 0.02063 -0.00277 D16 -3.05820 -0.00088 0.00000 -0.02839 -0.02844 -3.08664 D17 1.11048 -0.00111 0.00000 -0.02249 -0.02274 1.08774 D18 0.89851 -0.00003 0.00000 -0.02134 -0.02123 0.87728 D19 3.02346 -0.00028 0.00000 0.00159 0.00199 3.02545 D20 3.07708 0.00029 0.00000 -0.02304 -0.02304 3.05404 D21 -1.08116 0.00004 0.00000 -0.00011 0.00018 -1.08098 D22 3.00332 -0.00017 0.00000 0.00283 0.00269 3.00601 D23 -0.58259 -0.00027 0.00000 0.00746 0.00738 -0.57521 D24 1.02125 -0.00007 0.00000 0.03140 0.03139 1.05265 D25 0.09626 -0.00003 0.00000 0.00705 0.00707 0.10332 D26 2.79353 -0.00013 0.00000 0.01169 0.01176 2.80529 D27 -1.88581 0.00008 0.00000 0.03563 0.03577 -1.85004 D28 -1.03534 -0.00125 0.00000 -0.02252 -0.02207 -1.05741 D29 3.12377 -0.00078 0.00000 -0.01336 -0.01331 3.11046 D30 -0.85874 -0.00026 0.00000 -0.04782 -0.04753 -0.90627 D31 -2.97867 -0.00055 0.00000 -0.06280 -0.06258 -3.04125 D32 -3.04323 0.00009 0.00000 -0.03397 -0.03398 -3.07721 D33 1.12003 -0.00021 0.00000 -0.04894 -0.04904 1.07099 D34 -0.02035 -0.00095 0.00000 0.03816 0.03822 0.01787 D35 -0.45614 -0.00090 0.00000 0.03480 0.03505 -0.42110 D36 -1.79469 -0.00054 0.00000 -0.00675 -0.00656 -1.80125 D37 1.83888 -0.00095 0.00000 -0.03911 -0.03882 1.80006 D38 0.42389 -0.00100 0.00000 0.02843 0.02818 0.45207 D39 -0.01190 -0.00094 0.00000 0.02508 0.02501 0.01310 D40 -1.35045 -0.00058 0.00000 -0.01647 -0.01660 -1.36705 D41 2.28312 -0.00099 0.00000 -0.04883 -0.04886 2.23426 D42 -1.83744 -0.00068 0.00000 0.07982 0.07960 -1.75784 D43 -2.27324 -0.00063 0.00000 0.07646 0.07643 -2.19681 D44 2.67140 -0.00027 0.00000 0.03491 0.03482 2.70622 D45 0.02179 -0.00068 0.00000 0.00255 0.00256 0.02435 D46 1.75962 -0.00034 0.00000 0.06729 0.06713 1.82675 D47 1.32382 -0.00029 0.00000 0.06393 0.06396 1.38778 D48 -0.01472 0.00007 0.00000 0.02238 0.02235 0.00763 D49 -2.66434 -0.00034 0.00000 -0.00998 -0.00991 -2.67424 D50 -0.61225 0.00136 0.00000 0.02414 0.02380 -0.58845 D51 1.49820 0.00097 0.00000 -0.03086 -0.03081 1.46738 D52 -2.07837 0.00051 0.00000 -0.01691 -0.01694 -2.09531 D53 0.57169 0.00120 0.00000 -0.00627 -0.00495 0.56674 D54 -1.54174 0.00099 0.00000 0.03721 0.03705 -1.50468 D55 2.07179 0.00052 0.00000 0.00627 0.00638 2.07817 Item Value Threshold Converged? Maximum Force 0.004239 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.121459 0.000060 NO RMS Displacement 0.026745 0.000040 NO Predicted change in Energy=-3.160067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225538 -0.177944 0.022743 2 6 0 -1.434455 -0.199648 -1.086226 3 1 0 -1.768052 -0.290162 0.988402 4 1 0 -0.366204 -0.242043 -0.983216 5 1 0 -1.782046 0.209520 -2.010524 6 6 0 -3.610824 -0.302426 -0.069292 7 6 0 -4.238877 -0.443880 -1.286311 8 1 0 -4.166757 -0.509174 0.826741 9 1 0 -5.290207 -0.662746 -1.324563 10 1 0 -3.852322 0.027764 -2.170124 11 6 0 -3.316583 -2.312213 -2.010559 12 6 0 -1.949551 -2.177952 -1.926440 13 1 0 -3.866982 -2.868457 -1.283360 14 1 0 -3.801270 -2.231574 -2.966315 15 1 0 -1.370357 -1.986698 -2.809132 16 1 0 -1.436130 -2.665993 -1.120765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362387 0.000000 3 H 1.074422 2.103227 0.000000 4 H 2.114991 1.074043 2.419663 0.000000 5 H 2.116835 1.068908 3.040302 1.806621 0.000000 6 C 1.393909 2.404434 2.124777 3.371419 2.715677 7 C 2.416170 2.822139 3.361982 3.889756 2.643376 8 H 2.127077 3.349735 2.414102 4.217998 3.775373 9 H 3.382671 3.890770 4.230154 4.953717 3.679482 10 H 2.738140 2.659442 3.797571 3.692501 2.084359 11 C 3.143215 2.976529 3.934514 3.747769 2.951938 12 C 2.806335 2.210197 3.477498 2.672901 2.394817 13 H 3.411613 3.616433 4.026663 4.386751 3.788095 14 H 3.954086 3.642152 4.852097 4.437408 3.309039 15 H 3.467339 2.483155 4.178236 2.717740 2.372896 16 H 2.849766 2.466588 3.194265 2.653148 3.029836 6 7 8 9 10 6 C 0.000000 7 C 1.376806 0.000000 8 H 1.074561 2.115290 0.000000 9 H 2.127407 1.074551 2.431837 0.000000 10 H 2.140290 1.073778 3.060779 1.805351 0.000000 11 C 2.809686 2.205862 3.467566 2.662052 2.405819 12 C 3.118722 2.942411 3.909070 3.717269 2.923200 13 H 2.850279 2.452934 3.179404 2.625343 3.028970 14 H 3.485775 2.491940 4.181808 2.715420 2.396066 15 H 3.919590 3.595508 4.818973 4.395682 3.259837 16 H 3.379547 3.580584 3.987602 4.348384 3.767687 11 12 13 14 15 11 C 0.000000 12 C 1.376183 0.000000 13 H 1.068253 2.137028 0.000000 14 H 1.074660 2.124401 1.800633 0.000000 15 H 2.128726 1.072934 3.055915 2.448266 0.000000 16 H 2.110213 1.072799 2.444682 3.031281 1.821085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328206 0.620047 -0.295299 2 6 0 0.525511 1.385657 0.495662 3 1 0 1.881045 1.093377 -1.085686 4 1 0 0.517740 2.453365 0.379441 5 1 0 0.213730 1.034730 1.455978 6 6 0 1.234850 -0.770731 -0.296884 7 6 0 0.332880 -1.429873 0.507838 8 1 0 1.715294 -1.315026 -1.089094 9 1 0 0.192230 -2.489607 0.399015 10 1 0 0.062387 -1.044059 1.472711 11 6 0 -1.568903 -0.597866 -0.238361 12 6 0 -1.472949 0.774894 -0.224125 13 1 0 -1.459561 -1.154063 -1.143819 14 1 0 -2.137000 -1.099403 0.523624 15 1 0 -1.956720 1.342100 0.547517 16 1 0 -1.306714 1.285820 -1.152682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4366612 3.6482601 2.3706481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8254097868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.602676824 A.U. after 13 cycles Convg = 0.2528D-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 -0.004424765 -0.000801138 0.006602106 2 6 0.003723017 -0.000070427 -0.005010715 3 1 -0.000228680 0.000068601 0.000375420 4 1 0.000181440 0.000136476 -0.000406469 5 1 0.000190381 -0.000001383 -0.001913151 6 6 -0.003975977 0.001066088 -0.005870378 7 6 0.002304574 0.000832129 0.004007807 8 1 -0.000005673 0.000606959 -0.000092356 9 1 0.000105325 0.000026069 0.000501029 10 1 0.000005320 -0.001132906 0.002127442 11 6 -0.001233977 0.005200737 -0.004444611 12 6 -0.001173473 -0.004697672 0.005328232 13 1 0.002237118 -0.002933569 0.001595766 14 1 0.000122342 0.001512836 0.000094967 15 1 0.000112867 -0.000738653 -0.000149554 16 1 0.002060161 0.000925850 -0.002745537 ------------------------------------------------------------------- Cartesian Forces: Max 0.006602106 RMS 0.002576593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005562037 RMS 0.000966563 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03076 0.00334 0.00768 0.01281 0.01438 Eigenvalues --- 0.01537 0.01559 0.01879 0.02201 0.02264 Eigenvalues --- 0.02411 0.02565 0.02673 0.03165 0.03550 Eigenvalues --- 0.03799 0.04664 0.04753 0.04943 0.07205 Eigenvalues --- 0.07576 0.08091 0.08986 0.09027 0.10208 Eigenvalues --- 0.11582 0.12283 0.13722 0.23095 0.24556 Eigenvalues --- 0.25424 0.27097 0.33981 0.34027 0.34134 Eigenvalues --- 0.34298 0.34507 0.34551 0.46297 0.54844 Eigenvalues --- 0.55590 0.69906 Eigenvectors required to have negative eigenvalues: R15 R7 D23 A24 D5 1 -0.44225 -0.43725 -0.20335 0.20244 0.19844 A12 D49 D37 D41 D43 1 0.19470 0.16714 0.16548 0.16463 -0.16442 RFO step: Lambda0=6.443902171D-07 Lambda=-1.02238710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01577999 RMS(Int)= 0.00034713 Iteration 2 RMS(Cart)= 0.00029568 RMS(Int)= 0.00016505 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57454 0.00556 0.00000 0.01486 0.01513 2.58967 R2 2.03036 0.00023 0.00000 0.00004 0.00004 2.03040 R3 2.63411 0.00031 0.00000 0.00042 0.00052 2.63462 R4 5.38528 0.00238 0.00000 0.08043 0.08044 5.46572 R5 2.02965 0.00014 0.00000 0.00048 0.00048 2.03013 R6 2.01994 0.00033 0.00000 0.00378 0.00379 2.02373 R7 4.17667 -0.00055 0.00000 -0.00371 -0.00372 4.17294 R8 4.66118 -0.00048 0.00000 0.03362 0.03362 4.69479 R9 4.52555 0.00018 0.00000 -0.00833 -0.00827 4.51728 R10 2.60179 -0.00456 0.00000 -0.01252 -0.01288 2.58890 R11 2.03063 -0.00019 0.00000 -0.00014 -0.00014 2.03048 R12 5.38625 -0.00097 0.00000 0.08233 0.08231 5.46855 R13 2.03061 -0.00013 0.00000 -0.00044 -0.00044 2.03017 R14 2.02915 -0.00086 0.00000 -0.00556 -0.00564 2.02350 R15 4.16847 0.00059 0.00000 0.00287 0.00262 4.17109 R16 4.63537 0.00090 0.00000 0.05288 0.05317 4.68854 R17 4.54634 -0.00096 0.00000 -0.03329 -0.03328 4.51306 R18 2.60061 -0.00023 0.00000 -0.00003 -0.00013 2.60048 R19 2.01871 0.00116 0.00000 0.00355 0.00345 2.02216 R20 2.03081 -0.00003 0.00000 -0.00178 -0.00178 2.02904 R21 2.02755 0.00005 0.00000 0.00154 0.00154 2.02909 R22 2.02730 -0.00136 0.00000 -0.00409 -0.00405 2.02324 A1 2.07451 -0.00008 0.00000 0.00120 0.00124 2.07575 A2 2.11987 -0.00002 0.00000 -0.00137 -0.00142 2.11846 A3 2.06369 0.00013 0.00000 0.00143 0.00142 2.06511 A4 1.72289 0.00044 0.00000 0.00965 0.00965 1.73254 A5 1.74247 0.00058 0.00000 0.00899 0.00888 1.75135 A6 2.09450 0.00055 0.00000 -0.00032 -0.00029 2.09421 A7 2.10476 -0.00021 0.00000 0.00361 0.00364 2.10840 A8 1.76030 -0.00070 0.00000 0.01014 0.01010 1.77041 A9 2.00587 -0.00024 0.00000 -0.00574 -0.00580 2.00006 A10 1.80588 0.00014 0.00000 -0.00151 -0.00160 1.80428 A11 1.53334 -0.00004 0.00000 -0.00474 -0.00466 1.52868 A12 1.95026 -0.00008 0.00000 -0.01013 -0.01025 1.94001 A13 2.11868 -0.00010 0.00000 0.00178 0.00159 2.12028 A14 2.06722 -0.00031 0.00000 -0.00316 -0.00295 2.06427 A15 1.76995 -0.00075 0.00000 -0.01466 -0.01467 1.75527 A16 2.07295 0.00038 0.00000 0.00206 0.00202 2.07497 A17 1.70668 0.00012 0.00000 0.02633 0.02639 1.73307 A18 2.09290 -0.00053 0.00000 -0.00023 -0.00025 2.09265 A19 2.11556 0.00011 0.00000 -0.00545 -0.00559 2.10997 A20 1.75841 0.00088 0.00000 0.01304 0.01285 1.77127 A21 1.99586 0.00032 0.00000 0.00484 0.00498 2.00084 A22 1.79761 0.00001 0.00000 0.00550 0.00551 1.80312 A23 1.51782 0.00022 0.00000 0.00605 0.00613 1.52396 A24 1.96121 -0.00032 0.00000 -0.02307 -0.02308 1.93812 A25 1.88876 0.00068 0.00000 0.01641 0.01664 1.90539 A26 1.61068 0.00015 0.00000 -0.01907 -0.01930 1.59138 A27 1.70154 0.00065 0.00000 0.02110 0.02124 1.72278 A28 2.02291 -0.00007 0.00000 0.02795 0.02825 2.05116 A29 1.33625 0.00026 0.00000 -0.02614 -0.02623 1.31002 A30 2.11881 -0.00113 0.00000 -0.02495 -0.02544 2.09338 A31 2.08870 -0.00015 0.00000 0.00113 0.00131 2.09000 A32 1.99557 0.00102 0.00000 0.01429 0.01431 2.00988 A33 1.91991 -0.00047 0.00000 -0.01547 -0.01592 1.90400 A34 1.59819 -0.00046 0.00000 -0.00787 -0.00782 1.59037 A35 1.73614 -0.00049 0.00000 -0.01815 -0.01848 1.71766 A36 1.32395 -0.00057 0.00000 -0.01102 -0.01097 1.31298 A37 2.03356 0.00030 0.00000 0.02062 0.02056 2.05412 A38 2.09825 -0.00003 0.00000 -0.00738 -0.00745 2.09080 A39 2.06794 0.00110 0.00000 0.02522 0.02523 2.09318 A40 2.02705 -0.00087 0.00000 -0.01780 -0.01771 2.00934 A41 1.34373 0.00005 0.00000 -0.02822 -0.02860 1.31512 A42 1.34036 -0.00018 0.00000 -0.02379 -0.02378 1.31658 D1 -0.09201 0.00007 0.00000 -0.00276 -0.00277 -0.09478 D2 -2.79856 -0.00013 0.00000 0.00511 0.00510 -2.79346 D3 1.87361 0.00000 0.00000 0.00237 0.00227 1.87588 D4 -2.99049 -0.00011 0.00000 -0.00897 -0.00898 -2.99947 D5 0.58615 -0.00031 0.00000 -0.00110 -0.00111 0.58503 D6 -1.02487 -0.00019 0.00000 -0.00384 -0.00394 -1.02881 D7 -0.00750 0.00005 0.00000 0.00620 0.00626 -0.00124 D8 2.89594 -0.00008 0.00000 0.00975 0.00974 2.90569 D9 1.05539 0.00035 0.00000 -0.01146 -0.01158 1.04381 D10 -2.90743 -0.00011 0.00000 0.00005 0.00010 -2.90733 D11 -0.00399 -0.00024 0.00000 0.00361 0.00359 -0.00040 D12 -1.84454 0.00019 0.00000 -0.01760 -0.01773 -1.86227 D13 -1.06567 0.00080 0.00000 0.01737 0.01745 -1.04822 D14 1.83778 0.00067 0.00000 0.02093 0.02094 1.85871 D15 -0.00277 0.00111 0.00000 -0.00028 -0.00038 -0.00316 D16 -3.08664 -0.00080 0.00000 -0.00327 -0.00319 -3.08983 D17 1.08774 -0.00123 0.00000 -0.01015 -0.01020 1.07754 D18 0.87728 -0.00011 0.00000 0.01190 0.01173 0.88901 D19 3.02545 -0.00048 0.00000 -0.00394 -0.00388 3.02157 D20 3.05404 0.00025 0.00000 0.01525 0.01508 3.06912 D21 -1.08098 -0.00012 0.00000 -0.00059 -0.00053 -1.08151 D22 3.00601 -0.00013 0.00000 -0.00798 -0.00803 2.99798 D23 -0.57521 -0.00035 0.00000 -0.00902 -0.00906 -0.58427 D24 1.05265 -0.00052 0.00000 -0.02374 -0.02378 1.02887 D25 0.10332 0.00010 0.00000 -0.01085 -0.01088 0.09244 D26 2.80529 -0.00012 0.00000 -0.01189 -0.01191 2.79338 D27 -1.85004 -0.00029 0.00000 -0.02661 -0.02663 -1.87666 D28 -1.05741 -0.00129 0.00000 -0.01404 -0.01373 -1.07114 D29 3.11046 -0.00078 0.00000 -0.01496 -0.01470 3.09576 D30 -0.90627 -0.00009 0.00000 0.02586 0.02587 -0.88040 D31 -3.04125 -0.00017 0.00000 0.02835 0.02840 -3.01285 D32 -3.07721 0.00013 0.00000 0.01864 0.01855 -3.05867 D33 1.07099 0.00005 0.00000 0.02114 0.02107 1.09206 D34 0.01787 -0.00142 0.00000 -0.02268 -0.02253 -0.00466 D35 -0.42110 -0.00143 0.00000 -0.02147 -0.02139 -0.44249 D36 -1.80125 -0.00050 0.00000 0.00191 0.00189 -1.79936 D37 1.80006 -0.00076 0.00000 0.00629 0.00626 1.80632 D38 0.45207 -0.00150 0.00000 -0.01660 -0.01650 0.43557 D39 0.01310 -0.00151 0.00000 -0.01539 -0.01536 -0.00225 D40 -1.36705 -0.00058 0.00000 0.00799 0.00793 -1.35912 D41 2.23426 -0.00084 0.00000 0.01237 0.01229 2.24656 D42 -1.75784 -0.00127 0.00000 -0.05631 -0.05600 -1.81384 D43 -2.19681 -0.00128 0.00000 -0.05510 -0.05486 -2.25166 D44 2.70622 -0.00034 0.00000 -0.03172 -0.03157 2.67465 D45 0.02435 -0.00060 0.00000 -0.02734 -0.02721 -0.00286 D46 1.82675 -0.00085 0.00000 -0.03496 -0.03491 1.79184 D47 1.38778 -0.00086 0.00000 -0.03375 -0.03378 1.35401 D48 0.00763 0.00008 0.00000 -0.01037 -0.01049 -0.00286 D49 -2.67424 -0.00019 0.00000 -0.00600 -0.00612 -2.68037 D50 -0.58845 0.00171 0.00000 0.00174 0.00132 -0.58713 D51 1.46738 0.00160 0.00000 0.03725 0.03660 1.50398 D52 -2.09531 0.00097 0.00000 0.01449 0.01393 -2.08138 D53 0.56674 0.00181 0.00000 0.01442 0.01466 0.58141 D54 -1.50468 0.00129 0.00000 0.00016 -0.00010 -1.50478 D55 2.07817 0.00085 0.00000 0.00224 0.00207 2.08024 Item Value Threshold Converged? Maximum Force 0.005562 0.000015 NO RMS Force 0.000967 0.000010 NO Maximum Displacement 0.079396 0.000060 NO RMS Displacement 0.015818 0.000040 NO Predicted change in Energy=-5.353579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233168 -0.172213 0.025720 2 6 0 -1.438446 -0.208980 -1.090095 3 1 0 -1.776063 -0.271995 0.992946 4 1 0 -0.369802 -0.248033 -0.987172 5 1 0 -1.782143 0.192263 -2.021618 6 6 0 -3.619328 -0.289999 -0.066105 7 6 0 -4.245637 -0.445916 -1.274532 8 1 0 -4.175073 -0.476293 0.834429 9 1 0 -5.296558 -0.666309 -1.308552 10 1 0 -3.857806 0.017364 -2.158587 11 6 0 -3.312552 -2.303436 -2.016760 12 6 0 -1.944288 -2.190627 -1.922838 13 1 0 -3.849791 -2.895012 -1.305085 14 1 0 -3.792293 -2.189559 -2.970570 15 1 0 -1.363594 -1.992023 -2.803912 16 1 0 -1.419615 -2.692857 -1.136209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370394 0.000000 3 H 1.074443 2.111165 0.000000 4 H 2.122224 1.074299 2.428788 0.000000 5 H 2.127877 1.070914 3.050110 1.805172 0.000000 6 C 1.394183 2.410678 2.125921 3.377802 2.726144 7 C 2.411555 2.823203 3.357157 3.891508 2.652210 8 H 2.125433 3.356244 2.412906 4.224975 3.785510 9 H 3.377686 3.891259 4.224483 4.954913 3.687373 10 H 2.728843 2.654469 3.788079 3.689014 2.087518 11 C 3.143073 2.959346 3.942827 3.734235 2.927574 12 C 2.820342 2.208226 3.494459 2.669860 2.390443 13 H 3.434843 3.616017 4.057279 4.383822 3.784159 14 H 3.934249 3.605479 4.842696 4.406454 3.257959 15 H 3.474865 2.474270 4.188646 2.707336 2.357599 16 H 2.892334 2.484377 3.243598 2.664861 3.039621 6 7 8 9 10 6 C 0.000000 7 C 1.369988 0.000000 8 H 1.074485 2.110359 0.000000 9 H 2.120939 1.074320 2.426149 0.000000 10 H 2.128338 1.070791 3.050000 1.805539 0.000000 11 C 2.820124 2.207246 3.494521 2.667963 2.388206 12 C 3.140956 2.959819 3.939272 3.733444 2.931272 13 H 2.893834 2.481068 3.245540 2.657115 3.034874 14 H 3.474790 2.474340 4.190444 2.710241 2.352471 15 H 3.934566 3.610488 4.841423 4.411556 3.267289 16 H 3.428934 3.613071 4.048348 4.378046 3.786203 11 12 13 14 15 11 C 0.000000 12 C 1.376115 0.000000 13 H 1.070079 2.123375 0.000000 14 H 1.073720 2.124351 1.809644 0.000000 15 H 2.124858 1.073751 3.040238 2.442412 0.000000 16 H 2.123730 1.070655 2.444411 3.041018 1.809845 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 1.293667 0.695294 -0.291463 2 6 0 0.430197 1.410541 0.496459 3 1 0 1.826600 1.204182 -1.073412 4 1 0 0.359829 2.476764 0.385398 5 1 0 0.129600 1.041535 1.455799 6 6 0 1.290153 -0.698884 -0.292319 7 6 0 0.425278 -1.412658 0.494691 8 1 0 1.820465 -1.208715 -1.075492 9 1 0 0.350976 -2.478136 0.378939 10 1 0 0.125775 -1.045979 1.455128 11 6 0 -1.529215 -0.685385 -0.228472 12 6 0 -1.526052 0.690721 -0.232383 13 1 0 -1.424234 -1.222341 -1.148106 14 1 0 -2.040437 -1.214759 0.553377 15 1 0 -2.036833 1.227634 0.544642 16 1 0 -1.415914 1.222045 -1.155349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448124 3.6303542 2.3589419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6306900317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4687468. SCF Done: E(RHF) = -231.603204210 A.U. after 13 cycles Convg = 0.2905D-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 -0.000355425 -0.000045078 -0.000102247 2 6 0.000189989 -0.000396200 -0.000226813 3 1 -0.000030843 0.000073559 0.000016929 4 1 0.000003773 0.000016205 0.000105639 5 1 -0.000043331 -0.000201385 -0.000029918 6 6 0.000431671 0.000250110 0.000630549 7 6 -0.000225497 -0.000647290 -0.000405631 8 1 -0.000008097 0.000087514 0.000020683 9 1 -0.000023744 0.000113615 -0.000040542 10 1 0.000101646 -0.000025577 -0.000000409 11 6 -0.000239813 0.000592755 -0.000259900 12 6 0.000460855 0.000599107 0.000078009 13 1 -0.000278280 -0.000369787 0.000306089 14 1 -0.000000127 -0.000017335 -0.000075252 15 1 -0.000062164 0.000090505 -0.000061826 16 1 0.000079387 -0.000120718 0.000044638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647290 RMS 0.000256834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499264 RMS 0.000096602 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03145 0.00404 0.00798 0.01201 0.01394 Eigenvalues --- 0.01538 0.01560 0.01895 0.02219 0.02258 Eigenvalues --- 0.02435 0.02573 0.02682 0.03019 0.03394 Eigenvalues --- 0.03836 0.04679 0.04742 0.04931 0.07178 Eigenvalues --- 0.07517 0.08100 0.08990 0.09011 0.10197 Eigenvalues --- 0.11560 0.12254 0.13725 0.22965 0.24408 Eigenvalues --- 0.25284 0.27113 0.33980 0.34025 0.34132 Eigenvalues --- 0.34298 0.34506 0.34549 0.46220 0.54804 Eigenvalues --- 0.55459 0.69901 Eigenvectors required to have negative eigenvalues: R7 R15 D23 D5 A12 1 0.44652 0.43465 0.19984 -0.19703 -0.19228 A24 D41 D37 D49 D2 1 -0.18845 -0.17608 -0.17559 -0.17095 -0.16326 RFO step: Lambda0=4.012593925D-06 Lambda=-1.15323979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258704 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58967 0.00017 0.00000 -0.00073 -0.00073 2.58894 R2 2.03040 0.00000 0.00000 0.00008 0.00008 2.03048 R3 2.63462 -0.00015 0.00000 0.00074 0.00074 2.63536 R4 5.46572 0.00006 0.00000 0.00912 0.00912 5.47484 R5 2.03013 0.00001 0.00000 0.00003 0.00003 2.03016 R6 2.02373 0.00003 0.00000 -0.00023 -0.00023 2.02351 R7 4.17294 -0.00021 0.00000 0.00252 0.00252 4.17546 R8 4.69479 -0.00010 0.00000 0.00244 0.00244 4.69723 R9 4.51728 -0.00023 0.00000 -0.00815 -0.00816 4.50913 R10 2.58890 0.00045 0.00000 -0.00040 -0.00040 2.58851 R11 2.03048 0.00001 0.00000 -0.00001 -0.00001 2.03047 R12 5.46855 0.00017 0.00000 0.01001 0.01000 5.47856 R13 2.03017 0.00000 0.00000 -0.00008 -0.00008 2.03009 R14 2.02350 0.00007 0.00000 -0.00008 -0.00008 2.02343 R15 4.17109 -0.00021 0.00000 0.00544 0.00544 4.17653 R16 4.68854 -0.00002 0.00000 0.00391 0.00392 4.69246 R17 4.51306 -0.00018 0.00000 -0.00486 -0.00486 4.50819 R18 2.60048 0.00038 0.00000 -0.00060 -0.00060 2.59989 R19 2.02216 0.00050 0.00000 0.00210 0.00210 2.02425 R20 2.02904 0.00007 0.00000 0.00012 0.00012 2.02915 R21 2.02909 0.00003 0.00000 0.00016 0.00016 2.02926 R22 2.02324 0.00015 0.00000 0.00095 0.00095 2.02419 A1 2.07575 -0.00002 0.00000 -0.00052 -0.00052 2.07523 A2 2.11846 0.00013 0.00000 0.00169 0.00169 2.12014 A3 2.06511 -0.00011 0.00000 -0.00068 -0.00068 2.06444 A4 1.73254 0.00001 0.00000 0.00374 0.00373 1.73627 A5 1.75135 0.00011 0.00000 0.00074 0.00074 1.75210 A6 2.09421 -0.00003 0.00000 -0.00031 -0.00032 2.09389 A7 2.10840 -0.00003 0.00000 -0.00023 -0.00023 2.10817 A8 1.77041 0.00002 0.00000 0.00212 0.00212 1.77252 A9 2.00006 0.00004 0.00000 0.00125 0.00125 2.00132 A10 1.80428 0.00005 0.00000 0.00145 0.00146 1.80574 A11 1.52868 0.00000 0.00000 0.00063 0.00063 1.52931 A12 1.94001 0.00001 0.00000 -0.00574 -0.00574 1.93428 A13 2.12028 -0.00007 0.00000 0.00032 0.00032 2.12060 A14 2.06427 0.00002 0.00000 -0.00013 -0.00013 2.06414 A15 1.75527 0.00003 0.00000 -0.00108 -0.00108 1.75419 A16 2.07497 0.00005 0.00000 0.00026 0.00027 2.07524 A17 1.73307 0.00002 0.00000 0.00498 0.00498 1.73806 A18 2.09265 0.00006 0.00000 0.00111 0.00110 2.09375 A19 2.10997 -0.00014 0.00000 -0.00148 -0.00148 2.10849 A20 1.77127 0.00002 0.00000 0.00225 0.00224 1.77351 A21 2.00084 0.00004 0.00000 0.00008 0.00008 2.00092 A22 1.80312 0.00007 0.00000 0.00304 0.00304 1.80616 A23 1.52396 0.00002 0.00000 0.00307 0.00307 1.52703 A24 1.93812 0.00012 0.00000 -0.00507 -0.00507 1.93305 A25 1.90539 0.00003 0.00000 -0.00014 -0.00014 1.90525 A26 1.59138 -0.00001 0.00000 -0.00190 -0.00190 1.58947 A27 1.72278 -0.00003 0.00000 -0.00031 -0.00031 1.72247 A28 2.05116 0.00002 0.00000 -0.00076 -0.00077 2.05039 A29 1.31002 0.00000 0.00000 -0.00221 -0.00221 1.30781 A30 2.09338 -0.00003 0.00000 0.00068 0.00068 2.09406 A31 2.09000 0.00000 0.00000 0.00010 0.00010 2.09010 A32 2.00988 0.00004 0.00000 0.00062 0.00061 2.01049 A33 1.90400 -0.00001 0.00000 0.00080 0.00080 1.90479 A34 1.59037 0.00000 0.00000 -0.00199 -0.00199 1.58838 A35 1.71766 -0.00002 0.00000 0.00117 0.00117 1.71883 A36 1.31298 -0.00003 0.00000 -0.00340 -0.00340 1.30958 A37 2.05412 0.00004 0.00000 0.00026 0.00025 2.05438 A38 2.09080 -0.00001 0.00000 -0.00064 -0.00064 2.09016 A39 2.09318 0.00000 0.00000 0.00016 0.00016 2.09334 A40 2.00934 0.00001 0.00000 0.00111 0.00111 2.01045 A41 1.31512 -0.00004 0.00000 -0.00028 -0.00028 1.31484 A42 1.31658 -0.00006 0.00000 -0.00131 -0.00131 1.31526 D1 -0.09478 -0.00002 0.00000 0.00131 0.00131 -0.09347 D2 -2.79346 0.00002 0.00000 -0.00085 -0.00085 -2.79431 D3 1.87588 0.00005 0.00000 0.00448 0.00448 1.88037 D4 -2.99947 -0.00003 0.00000 -0.00099 -0.00099 -3.00046 D5 0.58503 0.00001 0.00000 -0.00314 -0.00314 0.58189 D6 -1.02881 0.00003 0.00000 0.00219 0.00219 -1.02662 D7 -0.00124 0.00001 0.00000 0.00085 0.00085 -0.00039 D8 2.90569 0.00003 0.00000 0.00313 0.00313 2.90882 D9 1.04381 -0.00003 0.00000 -0.00209 -0.00209 1.04172 D10 -2.90733 -0.00001 0.00000 -0.00145 -0.00145 -2.90878 D11 -0.00040 0.00000 0.00000 0.00083 0.00083 0.00043 D12 -1.86227 -0.00005 0.00000 -0.00439 -0.00439 -1.86666 D13 -1.04822 0.00003 0.00000 0.00321 0.00322 -1.04500 D14 1.85871 0.00005 0.00000 0.00549 0.00549 1.86421 D15 -0.00316 -0.00001 0.00000 0.00027 0.00027 -0.00289 D16 -3.08983 0.00002 0.00000 0.00042 0.00042 -3.08941 D17 1.07754 0.00010 0.00000 -0.00026 -0.00026 1.07728 D18 0.88901 -0.00006 0.00000 -0.00308 -0.00308 0.88593 D19 3.02157 -0.00007 0.00000 -0.00442 -0.00443 3.01714 D20 3.06912 -0.00006 0.00000 -0.00191 -0.00191 3.06721 D21 -1.08151 -0.00007 0.00000 -0.00325 -0.00325 -1.08477 D22 2.99798 0.00006 0.00000 0.00234 0.00234 3.00032 D23 -0.58427 -0.00003 0.00000 0.00160 0.00160 -0.58268 D24 1.02887 -0.00006 0.00000 -0.00355 -0.00355 1.02532 D25 0.09244 0.00005 0.00000 0.00010 0.00010 0.09254 D26 2.79338 -0.00004 0.00000 -0.00064 -0.00064 2.79274 D27 -1.87666 -0.00007 0.00000 -0.00579 -0.00579 -1.88245 D28 -1.07114 0.00003 0.00000 0.00057 0.00057 -1.07058 D29 3.09576 -0.00001 0.00000 -0.00055 -0.00055 3.09521 D30 -0.88040 0.00005 0.00000 0.00235 0.00236 -0.87804 D31 -3.01285 0.00005 0.00000 0.00309 0.00309 -3.00976 D32 -3.05867 -0.00004 0.00000 -0.00109 -0.00110 -3.05977 D33 1.09206 -0.00005 0.00000 -0.00036 -0.00036 1.09170 D34 -0.00466 0.00000 0.00000 0.00029 0.00029 -0.00437 D35 -0.44249 -0.00003 0.00000 -0.00073 -0.00073 -0.44322 D36 -1.79936 0.00001 0.00000 0.00256 0.00256 -1.79680 D37 1.80632 0.00001 0.00000 0.00072 0.00072 1.80704 D38 0.43557 0.00002 0.00000 0.00058 0.00057 0.43615 D39 -0.00225 -0.00001 0.00000 -0.00045 -0.00045 -0.00270 D40 -1.35912 0.00003 0.00000 0.00284 0.00284 -1.35628 D41 2.24656 0.00003 0.00000 0.00101 0.00101 2.24756 D42 -1.81384 0.00003 0.00000 0.00141 0.00141 -1.81243 D43 -2.25166 0.00000 0.00000 0.00039 0.00039 -2.25127 D44 2.67465 0.00005 0.00000 0.00368 0.00368 2.67833 D45 -0.00286 0.00004 0.00000 0.00184 0.00184 -0.00101 D46 1.79184 0.00001 0.00000 -0.00214 -0.00214 1.78970 D47 1.35401 -0.00002 0.00000 -0.00316 -0.00316 1.35085 D48 -0.00286 0.00002 0.00000 0.00013 0.00013 -0.00273 D49 -2.68037 0.00002 0.00000 -0.00171 -0.00171 -2.68207 D50 -0.58713 -0.00003 0.00000 0.00068 0.00068 -0.58645 D51 1.50398 -0.00007 0.00000 0.00012 0.00011 1.50409 D52 -2.08138 -0.00006 0.00000 0.00337 0.00337 -2.07800 D53 0.58141 0.00006 0.00000 0.00077 0.00077 0.58217 D54 -1.50478 0.00005 0.00000 -0.00136 -0.00136 -1.50614 D55 2.08024 0.00005 0.00000 -0.00268 -0.00268 2.07756 Item Value Threshold Converged? Maximum Force 0.000499 0.000015 NO RMS Force 0.000097 0.000010 NO Maximum Displacement 0.012054 0.000060 NO RMS Displacement 0.002587 0.000040 NO Predicted change in Energy=-3.758247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233444 -0.171152 0.025919 2 6 0 -1.437506 -0.210037 -1.088486 3 1 0 -1.776868 -0.267404 0.993798 4 1 0 -0.368993 -0.248379 -0.983775 5 1 0 -1.781124 0.187225 -2.021605 6 6 0 -3.620087 -0.288432 -0.065205 7 6 0 -4.247143 -0.447169 -1.272639 8 1 0 -4.175741 -0.469914 0.836358 9 1 0 -5.298575 -0.664907 -1.306655 10 1 0 -3.857605 0.012937 -2.157552 11 6 0 -3.311630 -2.305242 -2.018988 12 6 0 -1.943761 -2.191399 -1.925183 13 1 0 -3.849500 -2.898022 -1.307122 14 1 0 -3.791993 -2.188085 -2.972157 15 1 0 -1.364170 -1.988540 -2.806119 16 1 0 -1.418018 -2.695105 -1.139530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370010 0.000000 3 H 1.074484 2.110536 0.000000 4 H 2.121703 1.074316 2.427605 0.000000 5 H 2.127294 1.070794 3.049485 1.805811 0.000000 6 C 1.394574 2.411827 2.125885 3.378607 2.726818 7 C 2.411933 2.825633 3.357278 3.893971 2.654177 8 H 2.125697 3.357155 2.412548 4.225316 3.786023 9 H 3.378546 3.893887 4.225223 4.957673 3.689138 10 H 2.727514 2.655089 3.786696 3.690048 2.088213 11 C 3.146184 2.961091 3.947805 3.736505 2.924867 12 C 2.823493 2.209559 3.500009 2.672353 2.386126 13 H 3.438670 3.618118 4.063273 4.386239 3.782514 14 H 3.935169 3.606175 4.845466 4.408294 3.254111 15 H 3.475482 2.473603 4.191896 2.709147 2.350163 16 H 2.897159 2.485668 3.251706 2.666680 3.036071 6 7 8 9 10 6 C 0.000000 7 C 1.369779 0.000000 8 H 1.074478 2.110328 0.000000 9 H 2.121380 1.074279 2.427196 0.000000 10 H 2.127241 1.070751 3.049238 1.805517 0.000000 11 C 2.824879 2.210126 3.502587 2.673212 2.385633 12 C 3.144976 2.962047 3.946055 3.737316 2.928462 13 H 2.899129 2.483141 3.255249 2.662070 3.032652 14 H 3.476867 2.475139 4.195731 2.713624 2.347847 15 H 3.936006 3.610945 4.845492 4.413608 3.262479 16 H 3.434437 3.615921 4.057172 4.382734 3.784369 11 12 13 14 15 11 C 0.000000 12 C 1.375800 0.000000 13 H 1.071189 2.124419 0.000000 14 H 1.073781 2.124176 1.810984 0.000000 15 H 2.124259 1.073837 3.041549 2.441662 0.000000 16 H 2.123961 1.071157 2.445684 3.041603 1.810981 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 1.293287 0.698179 -0.290122 2 6 0 0.427026 1.412568 0.494842 3 1 0 1.828482 1.208083 -1.069917 4 1 0 0.355948 2.478664 0.382850 5 1 0 0.122832 1.042557 1.452525 6 6 0 1.293945 -0.696394 -0.291057 7 6 0 0.429053 -1.413063 0.492935 8 1 0 1.830036 -1.204465 -1.071423 9 1 0 0.359306 -2.479006 0.379018 10 1 0 0.125137 -1.045655 1.451660 11 6 0 -1.530232 -0.688338 -0.228614 12 6 0 -1.529584 0.687458 -0.231822 13 1 0 -1.424215 -1.225819 -1.149115 14 1 0 -2.037704 -1.219162 0.554778 15 1 0 -2.038696 1.222489 0.547712 16 1 0 -1.422088 1.219857 -1.155062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445304 3.6239948 2.3541510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5441176948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603207522 A.U. after 10 cycles Convg = 0.8425D-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 0.000038476 -0.000029027 -0.000036439 2 6 -0.000112934 0.000112865 0.000056931 3 1 -0.000043182 0.000005041 0.000010288 4 1 -0.000029268 -0.000037570 -0.000008321 5 1 0.000047639 -0.000045424 -0.000043399 6 6 0.000047681 0.000032171 0.000217794 7 6 0.000000219 0.000219514 -0.000133860 8 1 0.000025840 -0.000035953 0.000017457 9 1 0.000005730 -0.000061702 -0.000004568 10 1 0.000028639 -0.000031507 -0.000060258 11 6 -0.000152269 -0.000191043 0.000247192 12 6 0.000077629 -0.000206355 0.000122685 13 1 0.000165244 0.000115027 -0.000262307 14 1 -0.000022548 -0.000022961 0.000034124 15 1 -0.000010188 0.000026524 0.000077741 16 1 -0.000066707 0.000150401 -0.000235061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262307 RMS 0.000107676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284212 RMS 0.000045630 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 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03266 0.00339 0.00572 0.01273 0.01402 Eigenvalues --- 0.01542 0.01560 0.01889 0.02222 0.02289 Eigenvalues --- 0.02415 0.02593 0.02718 0.02916 0.03376 Eigenvalues --- 0.03850 0.04679 0.04745 0.04985 0.07174 Eigenvalues --- 0.07521 0.08098 0.08995 0.09017 0.10194 Eigenvalues --- 0.11563 0.12296 0.13732 0.22973 0.24625 Eigenvalues --- 0.25299 0.27184 0.33981 0.34025 0.34132 Eigenvalues --- 0.34302 0.34507 0.34549 0.46171 0.54800 Eigenvalues --- 0.55425 0.69906 Eigenvectors required to have negative eigenvalues: R7 R15 D23 A12 A24 1 0.44344 0.44035 0.20305 -0.19853 -0.19691 D5 R8 D49 D26 D41 1 -0.19623 0.16459 -0.16459 0.16407 -0.16215 RFO step: Lambda0=6.432878063D-08 Lambda=-2.57912421D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138330 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58894 -0.00004 0.00000 0.00023 0.00023 2.58917 R2 2.03048 -0.00001 0.00000 -0.00005 -0.00005 2.03043 R3 2.63536 -0.00009 0.00000 -0.00044 -0.00044 2.63492 R4 5.47484 0.00001 0.00000 0.00544 0.00544 5.48028 R5 2.03016 -0.00003 0.00000 -0.00004 -0.00004 2.03012 R6 2.02351 -0.00001 0.00000 -0.00005 -0.00005 2.02345 R7 4.17546 0.00004 0.00000 -0.00113 -0.00113 4.17433 R8 4.69723 -0.00005 0.00000 -0.00033 -0.00033 4.69690 R9 4.50913 0.00002 0.00000 -0.00221 -0.00221 4.50692 R10 2.58851 0.00012 0.00000 0.00045 0.00045 2.58895 R11 2.03047 0.00001 0.00000 -0.00001 -0.00001 2.03046 R12 5.47856 0.00004 0.00000 0.00316 0.00316 5.48172 R13 2.03009 0.00001 0.00000 0.00006 0.00006 2.03015 R14 2.02343 0.00000 0.00000 -0.00005 -0.00005 2.02338 R15 4.17653 0.00003 0.00000 0.00037 0.00038 4.17691 R16 4.69246 -0.00002 0.00000 0.00451 0.00450 4.69696 R17 4.50819 0.00004 0.00000 -0.00062 -0.00062 4.50758 R18 2.59989 -0.00001 0.00000 0.00033 0.00033 2.60022 R19 2.02425 -0.00028 0.00000 -0.00136 -0.00136 2.02289 R20 2.02915 -0.00002 0.00000 -0.00008 -0.00008 2.02907 R21 2.02926 -0.00006 0.00000 -0.00017 -0.00017 2.02909 R22 2.02419 -0.00023 0.00000 -0.00096 -0.00096 2.02323 A1 2.07523 0.00002 0.00000 0.00031 0.00031 2.07554 A2 2.12014 0.00000 0.00000 -0.00030 -0.00030 2.11984 A3 2.06444 -0.00002 0.00000 0.00006 0.00006 2.06450 A4 1.73627 0.00002 0.00000 0.00110 0.00110 1.73737 A5 1.75210 0.00000 0.00000 0.00112 0.00111 1.75321 A6 2.09389 -0.00002 0.00000 -0.00026 -0.00026 2.09363 A7 2.10817 0.00008 0.00000 0.00061 0.00061 2.10878 A8 1.77252 0.00001 0.00000 0.00118 0.00118 1.77370 A9 2.00132 -0.00004 0.00000 -0.00014 -0.00014 2.00117 A10 1.80574 -0.00004 0.00000 -0.00107 -0.00107 1.80467 A11 1.52931 -0.00002 0.00000 -0.00210 -0.00210 1.52720 A12 1.93428 -0.00007 0.00000 -0.00122 -0.00123 1.93305 A13 2.12060 -0.00005 0.00000 -0.00044 -0.00044 2.12016 A14 2.06414 0.00001 0.00000 -0.00002 -0.00001 2.06413 A15 1.75419 -0.00003 0.00000 -0.00114 -0.00114 1.75305 A16 2.07524 0.00004 0.00000 0.00041 0.00041 2.07564 A17 1.73806 0.00004 0.00000 0.00032 0.00032 1.73838 A18 2.09375 -0.00001 0.00000 -0.00027 -0.00027 2.09348 A19 2.10849 0.00003 0.00000 0.00072 0.00072 2.10921 A20 1.77351 -0.00001 0.00000 -0.00015 -0.00015 1.77336 A21 2.00092 0.00001 0.00000 0.00033 0.00033 2.00125 A22 1.80616 -0.00005 0.00000 -0.00109 -0.00109 1.80506 A23 1.52703 -0.00001 0.00000 -0.00027 -0.00027 1.52676 A24 1.93305 -0.00006 0.00000 -0.00120 -0.00120 1.93185 A25 1.90525 -0.00002 0.00000 -0.00025 -0.00026 1.90500 A26 1.58947 -0.00002 0.00000 -0.00150 -0.00150 1.58798 A27 1.72247 -0.00002 0.00000 -0.00116 -0.00116 1.72131 A28 2.05039 0.00005 0.00000 0.00278 0.00278 2.05318 A29 1.30781 -0.00001 0.00000 -0.00094 -0.00094 1.30688 A30 2.09406 -0.00001 0.00000 0.00025 0.00025 2.09431 A31 2.09010 0.00002 0.00000 -0.00024 -0.00024 2.08986 A32 2.01049 -0.00001 0.00000 -0.00043 -0.00043 2.01006 A33 1.90479 -0.00002 0.00000 -0.00019 -0.00020 1.90459 A34 1.58838 0.00000 0.00000 -0.00065 -0.00065 1.58773 A35 1.71883 0.00000 0.00000 0.00092 0.00092 1.71975 A36 1.30958 -0.00002 0.00000 -0.00199 -0.00199 1.30759 A37 2.05438 0.00000 0.00000 0.00039 0.00039 2.05476 A38 2.09016 0.00001 0.00000 -0.00018 -0.00017 2.08998 A39 2.09334 0.00003 0.00000 0.00075 0.00075 2.09409 A40 2.01045 -0.00003 0.00000 -0.00052 -0.00053 2.00992 A41 1.31484 0.00004 0.00000 -0.00122 -0.00122 1.31362 A42 1.31526 0.00003 0.00000 -0.00172 -0.00172 1.31354 D1 -0.09347 0.00001 0.00000 0.00099 0.00099 -0.09248 D2 -2.79431 -0.00003 0.00000 0.00048 0.00048 -2.79382 D3 1.88037 -0.00004 0.00000 0.00038 0.00038 1.88075 D4 -3.00046 0.00002 0.00000 0.00063 0.00063 -2.99983 D5 0.58189 -0.00002 0.00000 0.00013 0.00013 0.58202 D6 -1.02662 -0.00003 0.00000 0.00002 0.00002 -1.02660 D7 -0.00039 -0.00001 0.00000 0.00021 0.00021 -0.00018 D8 2.90882 -0.00001 0.00000 0.00005 0.00005 2.90887 D9 1.04172 -0.00004 0.00000 0.00039 0.00039 1.04211 D10 -2.90878 0.00000 0.00000 -0.00018 -0.00017 -2.90895 D11 0.00043 -0.00001 0.00000 -0.00034 -0.00034 0.00009 D12 -1.86666 -0.00004 0.00000 0.00000 0.00000 -1.86667 D13 -1.04500 0.00002 0.00000 0.00184 0.00184 -1.04316 D14 1.86421 0.00001 0.00000 0.00168 0.00168 1.86588 D15 -0.00289 -0.00002 0.00000 0.00201 0.00201 -0.00087 D16 -3.08941 -0.00003 0.00000 -0.00204 -0.00204 -3.09145 D17 1.07728 -0.00002 0.00000 -0.00279 -0.00279 1.07449 D18 0.88593 0.00003 0.00000 -0.00241 -0.00241 0.88352 D19 3.01714 0.00003 0.00000 -0.00292 -0.00292 3.01423 D20 3.06721 -0.00001 0.00000 -0.00263 -0.00263 3.06457 D21 -1.08477 -0.00001 0.00000 -0.00314 -0.00314 -1.08791 D22 3.00032 -0.00004 0.00000 -0.00138 -0.00138 2.99894 D23 -0.58268 0.00004 0.00000 0.00074 0.00074 -0.58194 D24 1.02532 0.00005 0.00000 0.00022 0.00022 1.02554 D25 0.09254 -0.00002 0.00000 -0.00116 -0.00116 0.09139 D26 2.79274 0.00005 0.00000 0.00095 0.00095 2.79369 D27 -1.88245 0.00006 0.00000 0.00044 0.00044 -1.88201 D28 -1.07058 0.00001 0.00000 -0.00195 -0.00195 -1.07252 D29 3.09521 0.00000 0.00000 -0.00168 -0.00168 3.09354 D30 -0.87804 -0.00004 0.00000 -0.00291 -0.00291 -0.88095 D31 -3.00976 -0.00005 0.00000 -0.00196 -0.00196 -3.01172 D32 -3.05977 0.00000 0.00000 -0.00208 -0.00208 -3.06185 D33 1.09170 -0.00001 0.00000 -0.00113 -0.00113 1.09057 D34 -0.00437 0.00002 0.00000 0.00306 0.00306 -0.00132 D35 -0.44322 0.00002 0.00000 0.00229 0.00229 -0.44093 D36 -1.79680 0.00003 0.00000 0.00408 0.00408 -1.79272 D37 1.80704 0.00004 0.00000 0.00409 0.00409 1.81113 D38 0.43615 0.00002 0.00000 0.00263 0.00262 0.43877 D39 -0.00270 0.00001 0.00000 0.00185 0.00185 -0.00084 D40 -1.35628 0.00003 0.00000 0.00365 0.00365 -1.35263 D41 2.24756 0.00003 0.00000 0.00366 0.00366 2.25122 D42 -1.81243 -0.00002 0.00000 -0.00024 -0.00024 -1.81267 D43 -2.25127 -0.00003 0.00000 -0.00101 -0.00101 -2.25229 D44 2.67833 -0.00001 0.00000 0.00078 0.00078 2.67911 D45 -0.00101 -0.00001 0.00000 0.00079 0.00079 -0.00022 D46 1.78970 0.00000 0.00000 0.00090 0.00090 1.79059 D47 1.35085 -0.00001 0.00000 0.00013 0.00013 1.35098 D48 -0.00273 0.00001 0.00000 0.00192 0.00192 -0.00081 D49 -2.68207 0.00001 0.00000 0.00193 0.00193 -2.68015 D50 -0.58645 -0.00001 0.00000 0.00056 0.00056 -0.58589 D51 1.50409 0.00000 0.00000 0.00175 0.00175 1.50585 D52 -2.07800 -0.00001 0.00000 0.00070 0.00070 -2.07730 D53 0.58217 0.00002 0.00000 0.00227 0.00227 0.58445 D54 -1.50614 0.00000 0.00000 -0.00016 -0.00017 -1.50631 D55 2.07756 -0.00001 0.00000 -0.00023 -0.00023 2.07733 Item Value Threshold Converged? Maximum Force 0.000284 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.006340 0.000060 NO RMS Displacement 0.001383 0.000040 NO Predicted change in Energy=-1.257913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234013 -0.171060 0.026543 2 6 0 -1.437921 -0.210754 -1.087871 3 1 0 -1.777869 -0.266994 0.994629 4 1 0 -0.369515 -0.250345 -0.982760 5 1 0 -1.780565 0.186416 -2.021354 6 6 0 -3.620459 -0.287479 -0.065090 7 6 0 -4.246693 -0.446369 -1.273199 8 1 0 -4.176573 -0.468352 0.836304 9 1 0 -5.298008 -0.664751 -1.307692 10 1 0 -3.856347 0.012270 -2.158484 11 6 0 -3.311728 -2.305750 -2.017565 12 6 0 -1.943611 -2.191044 -1.925866 13 1 0 -3.847856 -2.899464 -1.306247 14 1 0 -3.793416 -2.188592 -2.970017 15 1 0 -1.365907 -1.985821 -2.807386 16 1 0 -1.415674 -2.695538 -1.142885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370130 0.000000 3 H 1.074459 2.110814 0.000000 4 H 2.121634 1.074294 2.427716 0.000000 5 H 2.127743 1.070766 3.049876 1.805686 0.000000 6 C 1.394339 2.411522 2.125691 3.378185 2.727042 7 C 2.411640 2.824723 3.357129 3.892980 2.653666 8 H 2.125473 3.356936 2.412342 4.224951 3.786263 9 H 3.378162 3.892905 4.224959 4.956547 3.688659 10 H 2.727622 2.654192 3.786843 3.689078 2.087583 11 C 3.145910 2.960489 3.947476 3.735255 2.924956 12 C 2.824282 2.208961 3.501247 2.670869 2.384957 13 H 3.438750 3.617269 4.063099 4.384214 3.782555 14 H 3.934659 3.605922 4.844934 4.407845 3.254565 15 H 3.475359 2.472404 4.192780 2.708124 2.346998 16 H 2.900039 2.485493 3.255454 2.664406 3.034883 6 7 8 9 10 6 C 0.000000 7 C 1.370015 0.000000 8 H 1.074472 2.110783 0.000000 9 H 2.121454 1.074311 2.427532 0.000000 10 H 2.127861 1.070724 3.049967 1.805710 0.000000 11 C 2.825047 2.210325 3.502650 2.672472 2.385306 12 C 3.146088 2.962103 3.947578 3.736802 2.926989 13 H 2.900801 2.485525 3.257128 2.663998 3.033904 14 H 3.476024 2.473861 4.194534 2.710943 2.346559 15 H 3.935424 3.608680 4.845517 4.410865 3.258180 16 H 3.438236 3.618067 4.062032 4.384492 3.784250 11 12 13 14 15 11 C 0.000000 12 C 1.375976 0.000000 13 H 1.070468 2.124131 0.000000 14 H 1.073739 2.124156 1.810092 0.000000 15 H 2.124239 1.073749 3.041091 2.441386 0.000000 16 H 2.124151 1.070649 2.446177 3.041227 1.810177 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 1.292505 0.699870 -0.290362 2 6 0 0.424540 1.412762 0.494290 3 1 0 1.827259 1.210434 -1.069992 4 1 0 0.351126 2.478587 0.381430 5 1 0 0.120573 1.042960 1.452094 6 6 0 1.295649 -0.694466 -0.290693 7 6 0 0.431291 -1.411953 0.493552 8 1 0 1.832884 -1.201901 -1.070678 9 1 0 0.362433 -2.477947 0.379284 10 1 0 0.125437 -1.044618 1.451659 11 6 0 -1.528744 -0.690692 -0.230039 12 6 0 -1.531111 0.685282 -0.230768 13 1 0 -1.423165 -1.226155 -1.150926 14 1 0 -2.034695 -1.223792 0.552734 15 1 0 -2.039496 1.217588 0.550981 16 1 0 -1.427135 1.220018 -1.152471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461348 3.6231581 2.3541971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5496024350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208093 A.U. after 10 cycles Convg = 0.7418D-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 0.000133902 0.000031541 -0.000129107 2 6 0.000018557 -0.000043096 0.000125001 3 1 -0.000002678 -0.000013008 -0.000000280 4 1 0.000000935 0.000025344 -0.000008095 5 1 0.000005752 0.000027287 0.000004547 6 6 -0.000052255 0.000012689 -0.000010071 7 6 -0.000046434 -0.000134026 0.000069360 8 1 -0.000022978 -0.000029592 -0.000021486 9 1 0.000006933 0.000039504 -0.000025610 10 1 0.000017674 0.000047964 -0.000001188 11 6 0.000200526 0.000146004 -0.000182695 12 6 -0.000182167 0.000075492 -0.000102656 13 1 -0.000110658 -0.000112480 0.000197840 14 1 -0.000011642 -0.000027045 -0.000017417 15 1 -0.000000893 -0.000021050 -0.000019241 16 1 0.000045427 -0.000025529 0.000121097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200526 RMS 0.000081330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213889 RMS 0.000030851 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03354 0.00041 0.00701 0.01251 0.01399 Eigenvalues --- 0.01544 0.01604 0.01889 0.02230 0.02303 Eigenvalues --- 0.02444 0.02620 0.02706 0.02868 0.03417 Eigenvalues --- 0.03842 0.04712 0.04737 0.05024 0.07154 Eigenvalues --- 0.07520 0.08099 0.09000 0.09029 0.10207 Eigenvalues --- 0.11562 0.12349 0.13728 0.22965 0.24872 Eigenvalues --- 0.25322 0.27255 0.33981 0.34024 0.34130 Eigenvalues --- 0.34309 0.34507 0.34548 0.46205 0.54775 Eigenvalues --- 0.55410 0.69902 Eigenvectors required to have negative eigenvalues: R7 R15 D23 A12 A24 1 0.44256 0.43919 0.20453 -0.20072 -0.19715 D5 D26 D49 R8 D41 1 -0.19691 0.16517 -0.16436 0.16181 -0.16059 RFO step: Lambda0=2.048662733D-09 Lambda=-1.61765349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386705 RMS(Int)= 0.00001378 Iteration 2 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58917 -0.00007 0.00000 -0.00079 -0.00078 2.58839 R2 2.03043 0.00000 0.00000 0.00003 0.00003 2.03047 R3 2.63492 0.00010 0.00000 0.00091 0.00091 2.63583 R4 5.48028 -0.00004 0.00000 0.00616 0.00615 5.48643 R5 2.03012 0.00000 0.00000 -0.00006 -0.00006 2.03006 R6 2.02345 0.00002 0.00000 0.00005 0.00005 2.02350 R7 4.17433 0.00002 0.00000 0.00050 0.00050 4.17483 R8 4.69690 0.00002 0.00000 -0.00300 -0.00299 4.69391 R9 4.50692 0.00000 0.00000 -0.00283 -0.00283 4.50409 R10 2.58895 -0.00001 0.00000 -0.00043 -0.00043 2.58853 R11 2.03046 0.00000 0.00000 0.00002 0.00002 2.03048 R12 5.48172 -0.00001 0.00000 -0.00197 -0.00197 5.47974 R13 2.03015 -0.00001 0.00000 -0.00013 -0.00013 2.03002 R14 2.02338 0.00004 0.00000 0.00011 0.00012 2.02349 R15 4.17691 -0.00003 0.00000 0.00128 0.00127 4.17818 R16 4.69696 0.00002 0.00000 0.00785 0.00786 4.70482 R17 4.50758 -0.00001 0.00000 0.00052 0.00053 4.50810 R18 2.60022 -0.00008 0.00000 -0.00091 -0.00091 2.59931 R19 2.02289 0.00021 0.00000 0.00207 0.00207 2.02496 R20 2.02907 0.00002 0.00000 0.00002 0.00002 2.02910 R21 2.02909 0.00001 0.00000 0.00004 0.00004 2.02913 R22 2.02323 0.00012 0.00000 0.00099 0.00099 2.02423 A1 2.07554 -0.00001 0.00000 0.00022 0.00022 2.07577 A2 2.11984 0.00002 0.00000 0.00053 0.00053 2.12037 A3 2.06450 -0.00001 0.00000 -0.00075 -0.00074 2.06375 A4 1.73737 -0.00001 0.00000 0.00170 0.00170 1.73907 A5 1.75321 -0.00001 0.00000 0.00186 0.00185 1.75506 A6 2.09363 0.00001 0.00000 0.00061 0.00061 2.09423 A7 2.10878 -0.00001 0.00000 -0.00097 -0.00096 2.10782 A8 1.77370 -0.00001 0.00000 0.00158 0.00157 1.77527 A9 2.00117 -0.00001 0.00000 0.00004 0.00003 2.00121 A10 1.80467 0.00003 0.00000 0.00063 0.00063 1.80531 A11 1.52720 0.00001 0.00000 -0.00166 -0.00166 1.52555 A12 1.93305 0.00001 0.00000 -0.00181 -0.00181 1.93124 A13 2.12016 -0.00001 0.00000 0.00062 0.00062 2.12078 A14 2.06413 0.00002 0.00000 -0.00025 -0.00025 2.06388 A15 1.75305 0.00001 0.00000 -0.00305 -0.00307 1.74998 A16 2.07564 -0.00002 0.00000 -0.00052 -0.00052 2.07512 A17 1.73838 -0.00004 0.00000 -0.00108 -0.00107 1.73730 A18 2.09348 0.00002 0.00000 0.00076 0.00076 2.09424 A19 2.10921 -0.00004 0.00000 -0.00061 -0.00061 2.10861 A20 1.77336 0.00000 0.00000 -0.00099 -0.00100 1.77236 A21 2.00125 0.00000 0.00000 -0.00035 -0.00036 2.00090 A22 1.80506 0.00002 0.00000 0.00171 0.00171 1.80677 A23 1.52676 0.00000 0.00000 0.00481 0.00482 1.53158 A24 1.93185 0.00005 0.00000 0.00018 0.00016 1.93201 A25 1.90500 0.00002 0.00000 -0.00053 -0.00054 1.90445 A26 1.58798 0.00001 0.00000 -0.00217 -0.00217 1.58581 A27 1.72131 0.00000 0.00000 -0.00374 -0.00374 1.71757 A28 2.05318 -0.00001 0.00000 0.00410 0.00409 2.05726 A29 1.30688 0.00001 0.00000 0.00095 0.00096 1.30784 A30 2.09431 -0.00001 0.00000 -0.00151 -0.00150 2.09281 A31 2.08986 0.00000 0.00000 0.00090 0.00090 2.09076 A32 2.01006 0.00001 0.00000 0.00045 0.00044 2.01050 A33 1.90459 0.00003 0.00000 0.00133 0.00131 1.90591 A34 1.58773 0.00001 0.00000 0.00139 0.00139 1.58912 A35 1.71975 0.00002 0.00000 0.00443 0.00443 1.72418 A36 1.30759 0.00000 0.00000 -0.00139 -0.00138 1.30621 A37 2.05476 -0.00003 0.00000 -0.00258 -0.00258 2.05218 A38 2.08998 -0.00001 0.00000 0.00047 0.00047 2.09045 A39 2.09409 0.00000 0.00000 -0.00158 -0.00157 2.09252 A40 2.00992 0.00000 0.00000 0.00092 0.00092 2.01084 A41 1.31362 -0.00002 0.00000 0.00024 0.00022 1.31384 A42 1.31354 -0.00001 0.00000 -0.00138 -0.00139 1.31215 D1 -0.09248 -0.00001 0.00000 -0.00045 -0.00045 -0.09293 D2 -2.79382 0.00001 0.00000 0.00039 0.00038 -2.79344 D3 1.88075 0.00003 0.00000 0.00175 0.00175 1.88249 D4 -2.99983 0.00000 0.00000 -0.00040 -0.00039 -3.00022 D5 0.58202 0.00002 0.00000 0.00043 0.00044 0.58245 D6 -1.02660 0.00004 0.00000 0.00179 0.00180 -1.02480 D7 -0.00018 0.00000 0.00000 0.00160 0.00160 0.00143 D8 2.90887 -0.00001 0.00000 0.00079 0.00078 2.90965 D9 1.04211 0.00002 0.00000 0.00405 0.00404 1.04615 D10 -2.90895 0.00001 0.00000 0.00153 0.00153 -2.90742 D11 0.00009 0.00000 0.00000 0.00071 0.00071 0.00080 D12 -1.86667 0.00003 0.00000 0.00397 0.00397 -1.86270 D13 -1.04316 -0.00002 0.00000 0.00443 0.00443 -1.03873 D14 1.86588 -0.00002 0.00000 0.00362 0.00361 1.86950 D15 -0.00087 0.00000 0.00000 0.00688 0.00687 0.00600 D16 -3.09145 -0.00001 0.00000 -0.00541 -0.00541 -3.09686 D17 1.07449 0.00001 0.00000 -0.00573 -0.00574 1.06875 D18 0.88352 -0.00002 0.00000 -0.00959 -0.00959 0.87393 D19 3.01423 -0.00002 0.00000 -0.00818 -0.00818 3.00604 D20 3.06457 0.00001 0.00000 -0.00797 -0.00797 3.05660 D21 -1.08791 0.00000 0.00000 -0.00656 -0.00656 -1.09447 D22 2.99894 0.00002 0.00000 0.00133 0.00132 3.00026 D23 -0.58194 -0.00001 0.00000 0.00071 0.00070 -0.58124 D24 1.02554 -0.00002 0.00000 -0.00045 -0.00045 1.02508 D25 0.09139 0.00002 0.00000 0.00211 0.00211 0.09349 D26 2.79369 -0.00001 0.00000 0.00149 0.00149 2.79518 D27 -1.88201 -0.00002 0.00000 0.00033 0.00033 -1.88168 D28 -1.07252 0.00001 0.00000 -0.00876 -0.00876 -1.08128 D29 3.09354 -0.00001 0.00000 -0.00721 -0.00720 3.08633 D30 -0.88095 0.00002 0.00000 -0.00742 -0.00741 -0.88837 D31 -3.01172 0.00001 0.00000 -0.00735 -0.00735 -3.01907 D32 -3.06185 -0.00002 0.00000 -0.00854 -0.00853 -3.07038 D33 1.09057 -0.00003 0.00000 -0.00847 -0.00847 1.08210 D34 -0.00132 0.00000 0.00000 0.00975 0.00975 0.00843 D35 -0.44093 -0.00001 0.00000 0.00777 0.00778 -0.43315 D36 -1.79272 -0.00002 0.00000 0.00691 0.00691 -1.78581 D37 1.81113 -0.00002 0.00000 0.00713 0.00713 1.81826 D38 0.43877 0.00001 0.00000 0.00806 0.00805 0.44683 D39 -0.00084 0.00000 0.00000 0.00608 0.00608 0.00524 D40 -1.35263 -0.00002 0.00000 0.00522 0.00521 -1.34742 D41 2.25122 -0.00001 0.00000 0.00544 0.00544 2.25665 D42 -1.81267 0.00003 0.00000 0.00684 0.00684 -1.80583 D43 -2.25229 0.00002 0.00000 0.00486 0.00487 -2.24742 D44 2.67911 0.00000 0.00000 0.00400 0.00400 2.68311 D45 -0.00022 0.00001 0.00000 0.00422 0.00422 0.00400 D46 1.79059 0.00002 0.00000 0.00712 0.00712 1.79771 D47 1.35098 0.00001 0.00000 0.00514 0.00514 1.35612 D48 -0.00081 0.00000 0.00000 0.00428 0.00428 0.00347 D49 -2.68015 0.00000 0.00000 0.00450 0.00450 -2.67565 D50 -0.58589 0.00001 0.00000 0.00511 0.00513 -0.58076 D51 1.50585 0.00000 0.00000 0.00211 0.00211 1.50795 D52 -2.07730 0.00000 0.00000 0.00199 0.00199 -2.07531 D53 0.58445 -0.00001 0.00000 0.00338 0.00337 0.58782 D54 -1.50631 -0.00002 0.00000 0.00075 0.00076 -1.50555 D55 2.07733 -0.00001 0.00000 0.00105 0.00104 2.07837 Item Value Threshold Converged? Maximum Force 0.000214 0.000015 NO RMS Force 0.000031 0.000010 NO Maximum Displacement 0.014855 0.000060 NO RMS Displacement 0.003867 0.000040 NO Predicted change in Energy=-8.144078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234620 -0.171675 0.027281 2 6 0 -1.436536 -0.211891 -1.085179 3 1 0 -1.780807 -0.268695 0.996374 4 1 0 -0.368354 -0.252587 -0.978547 5 1 0 -1.777485 0.186799 -2.018665 6 6 0 -3.621563 -0.286190 -0.066552 7 6 0 -4.246672 -0.445558 -1.274924 8 1 0 -4.179145 -0.465954 0.834169 9 1 0 -5.298433 -0.661165 -1.311099 10 1 0 -3.853830 0.011161 -2.160174 11 6 0 -3.311578 -2.307430 -2.014879 12 6 0 -1.943809 -2.189194 -1.929936 13 1 0 -3.842003 -2.902022 -1.298386 14 1 0 -3.798907 -2.193760 -2.964897 15 1 0 -1.370731 -1.980630 -2.813711 16 1 0 -1.411684 -2.694834 -1.149816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369717 0.000000 3 H 1.074477 2.110595 0.000000 4 H 2.121600 1.074262 2.428084 0.000000 5 H 2.126822 1.070793 3.049253 1.805701 0.000000 6 C 1.394822 2.411942 2.125677 3.378791 2.726735 7 C 2.412282 2.826211 3.357166 3.894410 2.655167 8 H 2.125758 3.357135 2.411897 4.225351 3.785858 9 H 3.379025 3.894501 4.225181 4.958145 3.690090 10 H 2.727678 2.654935 3.786758 3.689763 2.088560 11 C 3.145109 2.961657 3.945548 3.736165 2.928248 12 C 2.825890 2.209223 3.504023 2.671637 2.383460 13 H 3.434511 3.615042 4.055720 4.380415 3.784422 14 H 3.935600 3.611363 4.844612 4.413890 3.263213 15 H 3.477048 2.473984 4.197099 2.712697 2.344206 16 H 2.903294 2.483908 3.260143 2.661285 3.031917 6 7 8 9 10 6 C 0.000000 7 C 1.369789 0.000000 8 H 1.074483 2.110272 0.000000 9 H 2.121649 1.074242 2.427568 0.000000 10 H 2.127349 1.070787 3.049518 1.805499 0.000000 11 C 2.824443 2.210996 3.501541 2.674525 2.385584 12 C 3.147773 2.961838 3.950514 3.737824 2.922798 13 H 2.899756 2.489683 3.255132 2.672599 3.038001 14 H 3.474287 2.472390 4.190799 2.707854 2.347823 15 H 3.935004 3.604907 4.846490 4.407457 3.249635 16 H 3.443630 3.621057 4.069760 4.389606 3.782501 11 12 13 14 15 11 C 0.000000 12 C 1.375495 0.000000 13 H 1.071565 2.123704 0.000000 14 H 1.073752 2.124277 1.811284 0.000000 15 H 2.124104 1.073768 3.041769 2.442195 0.000000 16 H 2.123209 1.071176 2.443656 3.040465 1.811163 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 1.292039 0.700543 -0.291228 2 6 0 0.424165 1.414489 0.491842 3 1 0 1.826482 1.209484 -1.072156 4 1 0 0.350052 2.480069 0.377451 5 1 0 0.121449 1.045931 1.450552 6 6 0 1.296375 -0.694271 -0.289083 7 6 0 0.432005 -1.411710 0.494797 8 1 0 1.834574 -1.202396 -1.067970 9 1 0 0.365028 -2.478050 0.383316 10 1 0 0.124178 -1.042627 1.451670 11 6 0 -1.527520 -0.691744 -0.233497 12 6 0 -1.533058 0.683721 -0.226436 13 1 0 -1.419233 -1.220878 -1.158993 14 1 0 -2.033281 -1.231276 0.544999 15 1 0 -2.040498 1.210866 0.559439 16 1 0 -1.432783 1.222709 -1.146683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448917 3.6225595 2.3530924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5294758515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603205176 A.U. after 10 cycles Convg = 0.5385D-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 -0.000156040 -0.000037908 0.000116522 2 6 -0.000085489 0.000341143 -0.000113611 3 1 0.000013777 -0.000008315 -0.000007943 4 1 0.000001060 -0.000041271 0.000008176 5 1 0.000050876 0.000016404 -0.000024494 6 6 0.000072868 -0.000109247 0.000097416 7 6 0.000132432 0.000207040 -0.000023295 8 1 0.000013720 -0.000006863 0.000011677 9 1 -0.000013210 -0.000078882 0.000037849 10 1 -0.000000664 -0.000016306 -0.000014730 11 6 -0.000337027 -0.000436892 0.000158693 12 6 0.000164482 -0.000475742 0.000294074 13 1 0.000138496 0.000432644 -0.000386648 14 1 -0.000019790 0.000019839 0.000034355 15 1 0.000018886 -0.000038006 0.000037397 16 1 0.000005621 0.000232362 -0.000225437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475742 RMS 0.000171589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452264 RMS 0.000067945 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 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03465 0.00114 0.00755 0.01219 0.01398 Eigenvalues --- 0.01559 0.01625 0.01878 0.02240 0.02331 Eigenvalues --- 0.02439 0.02638 0.02712 0.02849 0.03445 Eigenvalues --- 0.03835 0.04702 0.04730 0.05035 0.07136 Eigenvalues --- 0.07520 0.08091 0.09000 0.09045 0.10208 Eigenvalues --- 0.11565 0.12359 0.13729 0.22973 0.24944 Eigenvalues --- 0.25325 0.27292 0.33982 0.34024 0.34130 Eigenvalues --- 0.34310 0.34508 0.34549 0.46205 0.54767 Eigenvalues --- 0.55413 0.69901 Eigenvectors required to have negative eigenvalues: R15 R7 D23 A12 A24 1 0.44045 0.43954 0.20714 -0.20449 -0.19926 D5 D44 D26 D42 D43 1 -0.19713 0.16978 0.16628 0.16314 0.16234 RFO step: Lambda0=5.040205296D-07 Lambda=-7.35085783D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407001 RMS(Int)= 0.00001481 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58839 0.00006 0.00000 0.00049 0.00050 2.58889 R2 2.03047 0.00000 0.00000 -0.00001 -0.00001 2.03046 R3 2.63583 -0.00015 0.00000 -0.00058 -0.00058 2.63525 R4 5.48643 0.00004 0.00000 -0.00952 -0.00953 5.47690 R5 2.03006 0.00000 0.00000 0.00005 0.00005 2.03011 R6 2.02350 -0.00004 0.00000 0.00002 0.00003 2.02353 R7 4.17483 0.00012 0.00000 0.00037 0.00036 4.17519 R8 4.69391 -0.00002 0.00000 0.00218 0.00219 4.69610 R9 4.50409 0.00012 0.00000 0.00371 0.00371 4.50779 R10 2.58853 0.00001 0.00000 0.00029 0.00030 2.58882 R11 2.03048 0.00000 0.00000 -0.00002 -0.00002 2.03046 R12 5.47974 -0.00001 0.00000 -0.00037 -0.00037 5.47938 R13 2.03002 0.00003 0.00000 0.00007 0.00007 2.03009 R14 2.02349 -0.00001 0.00000 0.00001 0.00001 2.02351 R15 4.17818 0.00006 0.00000 -0.00195 -0.00196 4.17621 R16 4.70482 -0.00013 0.00000 -0.00935 -0.00935 4.69547 R17 4.50810 0.00008 0.00000 0.00021 0.00021 4.50831 R18 2.59931 0.00017 0.00000 0.00060 0.00060 2.59991 R19 2.02496 -0.00045 0.00000 -0.00118 -0.00117 2.02379 R20 2.02910 -0.00002 0.00000 0.00002 0.00002 2.02912 R21 2.02913 -0.00003 0.00000 -0.00002 -0.00002 2.02910 R22 2.02423 -0.00026 0.00000 -0.00058 -0.00058 2.02365 A1 2.07577 -0.00003 0.00000 -0.00029 -0.00029 2.07548 A2 2.12037 -0.00002 0.00000 -0.00023 -0.00024 2.12013 A3 2.06375 0.00005 0.00000 0.00045 0.00045 2.06421 A4 1.73907 -0.00001 0.00000 -0.00213 -0.00213 1.73694 A5 1.75506 0.00002 0.00000 -0.00237 -0.00239 1.75267 A6 2.09423 -0.00004 0.00000 -0.00039 -0.00039 2.09384 A7 2.10782 0.00008 0.00000 0.00085 0.00085 2.10867 A8 1.77527 -0.00002 0.00000 -0.00222 -0.00223 1.77304 A9 2.00121 -0.00002 0.00000 -0.00014 -0.00015 2.00106 A10 1.80531 -0.00004 0.00000 0.00001 0.00001 1.80532 A11 1.52555 -0.00003 0.00000 0.00259 0.00260 1.52814 A12 1.93124 -0.00005 0.00000 0.00218 0.00217 1.93341 A13 2.12078 -0.00003 0.00000 -0.00054 -0.00054 2.12024 A14 2.06388 0.00002 0.00000 0.00027 0.00027 2.06414 A15 1.74998 0.00002 0.00000 0.00348 0.00346 1.75345 A16 2.07512 0.00001 0.00000 0.00032 0.00031 2.07544 A17 1.73730 0.00003 0.00000 -0.00004 -0.00004 1.73727 A18 2.09424 -0.00005 0.00000 -0.00043 -0.00043 2.09381 A19 2.10861 0.00007 0.00000 0.00010 0.00010 2.10871 A20 1.77236 0.00002 0.00000 0.00090 0.00089 1.77325 A21 2.00090 0.00000 0.00000 0.00017 0.00017 2.00106 A22 1.80677 -0.00007 0.00000 -0.00150 -0.00150 1.80528 A23 1.53158 -0.00003 0.00000 -0.00455 -0.00455 1.52703 A24 1.93201 -0.00008 0.00000 0.00100 0.00099 1.93300 A25 1.90445 -0.00006 0.00000 0.00053 0.00052 1.90497 A26 1.58581 0.00002 0.00000 0.00309 0.00309 1.58890 A27 1.71757 -0.00004 0.00000 0.00371 0.00370 1.72127 A28 2.05726 0.00000 0.00000 -0.00471 -0.00472 2.05255 A29 1.30784 0.00001 0.00000 0.00019 0.00020 1.30803 A30 2.09281 0.00004 0.00000 0.00104 0.00104 2.09385 A31 2.09076 0.00002 0.00000 -0.00059 -0.00059 2.09016 A32 2.01050 -0.00004 0.00000 -0.00036 -0.00036 2.01014 A33 1.90591 -0.00005 0.00000 -0.00097 -0.00099 1.90492 A34 1.58912 0.00000 0.00000 -0.00091 -0.00090 1.58822 A35 1.72418 -0.00003 0.00000 -0.00422 -0.00423 1.71995 A36 1.30621 0.00000 0.00000 0.00222 0.00223 1.30844 A37 2.05218 -0.00004 0.00000 0.00167 0.00167 2.05385 A38 2.09045 -0.00001 0.00000 -0.00013 -0.00013 2.09032 A39 2.09252 0.00010 0.00000 0.00099 0.00100 2.09352 A40 2.01084 -0.00007 0.00000 -0.00058 -0.00058 2.01026 A41 1.31384 0.00007 0.00000 0.00037 0.00035 1.31419 A42 1.31215 0.00005 0.00000 0.00257 0.00256 1.31471 D1 -0.09293 0.00002 0.00000 0.00001 0.00001 -0.09292 D2 -2.79344 -0.00004 0.00000 -0.00077 -0.00077 -2.79421 D3 1.88249 -0.00006 0.00000 -0.00175 -0.00175 1.88074 D4 -3.00022 0.00000 0.00000 0.00030 0.00031 -2.99992 D5 0.58245 -0.00006 0.00000 -0.00048 -0.00047 0.58198 D6 -1.02480 -0.00008 0.00000 -0.00147 -0.00146 -1.02626 D7 0.00143 0.00000 0.00000 -0.00179 -0.00180 -0.00037 D8 2.90965 0.00002 0.00000 -0.00156 -0.00156 2.90809 D9 1.04615 -0.00004 0.00000 -0.00374 -0.00375 1.04240 D10 -2.90742 -0.00002 0.00000 -0.00141 -0.00141 -2.90883 D11 0.00080 0.00000 0.00000 -0.00117 -0.00117 -0.00037 D12 -1.86270 -0.00006 0.00000 -0.00336 -0.00336 -1.86606 D13 -1.03873 0.00000 0.00000 -0.00525 -0.00525 -1.04398 D14 1.86950 0.00002 0.00000 -0.00501 -0.00502 1.86448 D15 0.00600 -0.00004 0.00000 -0.00720 -0.00720 -0.00121 D16 -3.09686 -0.00003 0.00000 0.00567 0.00567 -3.09119 D17 1.06875 -0.00008 0.00000 0.00661 0.00660 1.07536 D18 0.87393 0.00008 0.00000 0.00978 0.00978 0.88371 D19 3.00604 0.00005 0.00000 0.00902 0.00902 3.01506 D20 3.05660 0.00001 0.00000 0.00838 0.00838 3.06498 D21 -1.09447 -0.00002 0.00000 0.00762 0.00761 -1.08686 D22 3.00026 0.00000 0.00000 -0.00060 -0.00061 2.99965 D23 -0.58124 0.00005 0.00000 -0.00098 -0.00098 -0.58222 D24 1.02508 0.00010 0.00000 0.00082 0.00082 1.02590 D25 0.09349 -0.00002 0.00000 -0.00084 -0.00084 0.09265 D26 2.79518 0.00003 0.00000 -0.00121 -0.00121 2.79397 D27 -1.88168 0.00008 0.00000 0.00059 0.00059 -1.88109 D28 -1.08128 0.00006 0.00000 0.00869 0.00870 -1.07258 D29 3.08633 0.00002 0.00000 0.00736 0.00736 3.09369 D30 -0.88837 -0.00004 0.00000 0.00772 0.00773 -0.88064 D31 -3.01907 -0.00005 0.00000 0.00695 0.00695 -3.01212 D32 -3.07038 0.00004 0.00000 0.00844 0.00844 -3.06194 D33 1.08210 0.00003 0.00000 0.00766 0.00766 1.08976 D34 0.00843 -0.00004 0.00000 -0.01015 -0.01015 -0.00172 D35 -0.43315 -0.00001 0.00000 -0.00807 -0.00806 -0.44122 D36 -1.78581 0.00000 0.00000 -0.00831 -0.00830 -1.79411 D37 1.81826 -0.00002 0.00000 -0.00884 -0.00883 1.80943 D38 0.44683 -0.00004 0.00000 -0.00848 -0.00849 0.43834 D39 0.00524 -0.00002 0.00000 -0.00641 -0.00640 -0.00117 D40 -1.34742 -0.00001 0.00000 -0.00664 -0.00664 -1.35405 D41 2.25665 -0.00003 0.00000 -0.00717 -0.00717 2.24948 D42 -1.80583 -0.00003 0.00000 -0.00610 -0.00610 -1.81193 D43 -2.24742 -0.00001 0.00000 -0.00403 -0.00402 -2.25144 D44 2.68311 0.00001 0.00000 -0.00426 -0.00425 2.67886 D45 0.00400 -0.00001 0.00000 -0.00479 -0.00479 -0.00079 D46 1.79771 -0.00005 0.00000 -0.00622 -0.00623 1.79148 D47 1.35612 -0.00002 0.00000 -0.00415 -0.00414 1.35198 D48 0.00347 -0.00001 0.00000 -0.00438 -0.00438 -0.00091 D49 -2.67565 -0.00003 0.00000 -0.00491 -0.00491 -2.68056 D50 -0.58076 -0.00002 0.00000 -0.00471 -0.00469 -0.58546 D51 1.50795 -0.00004 0.00000 -0.00276 -0.00276 1.50519 D52 -2.07531 -0.00001 0.00000 -0.00273 -0.00272 -2.07803 D53 0.58782 0.00005 0.00000 -0.00409 -0.00410 0.58372 D54 -1.50555 0.00004 0.00000 -0.00037 -0.00036 -1.50592 D55 2.07837 0.00001 0.00000 -0.00097 -0.00097 2.07741 Item Value Threshold Converged? Maximum Force 0.000452 0.000015 NO RMS Force 0.000068 0.000010 NO Maximum Displacement 0.015417 0.000060 NO RMS Displacement 0.004071 0.000040 NO Predicted change in Energy=-3.432420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233731 -0.171120 0.026237 2 6 0 -1.437514 -0.210301 -1.087921 3 1 0 -1.777695 -0.267441 0.994350 4 1 0 -0.369096 -0.249477 -0.982859 5 1 0 -1.780251 0.186969 -2.021374 6 6 0 -3.620325 -0.287966 -0.065276 7 6 0 -4.246724 -0.446586 -1.273255 8 1 0 -4.176229 -0.469911 0.836034 9 1 0 -5.298067 -0.664637 -1.307987 10 1 0 -3.856416 0.012965 -2.158168 11 6 0 -3.311917 -2.305519 -2.017844 12 6 0 -1.943973 -2.190911 -1.925893 13 1 0 -3.848120 -2.898928 -1.305613 14 1 0 -3.793628 -2.189310 -2.970429 15 1 0 -1.365685 -1.986750 -2.807285 16 1 0 -1.416784 -2.694702 -1.141658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369979 0.000000 3 H 1.074472 2.110649 0.000000 4 H 2.121621 1.074286 2.427721 0.000000 5 H 2.127577 1.070807 3.049769 1.805646 0.000000 6 C 1.394515 2.411742 2.125680 3.378451 2.727225 7 C 2.411784 2.825215 3.357117 3.893479 2.654160 8 H 2.125640 3.357016 2.412266 4.225071 3.786421 9 H 3.378442 3.893420 4.225109 4.957098 3.689063 10 H 2.727383 2.654498 3.786566 3.689393 2.087929 11 C 3.145855 2.961095 3.947266 3.736134 2.925493 12 C 2.823885 2.209415 3.500743 2.671838 2.385422 13 H 3.438170 3.617613 4.062169 4.384902 3.783009 14 H 3.935273 3.607158 4.845311 4.409173 3.255933 15 H 3.475465 2.473286 4.192637 2.709213 2.348314 16 H 2.898248 2.485069 3.253364 2.664956 3.034804 6 7 8 9 10 6 C 0.000000 7 C 1.369945 0.000000 8 H 1.074473 2.110595 0.000000 9 H 2.121563 1.074279 2.427604 0.000000 10 H 2.127557 1.070794 3.049704 1.805634 0.000000 11 C 2.824563 2.209956 3.501586 2.672299 2.385694 12 C 3.145355 2.961633 3.946270 3.736478 2.927193 13 H 2.899561 2.484736 3.254909 2.663533 3.034146 14 H 3.476357 2.474425 4.194267 2.711397 2.348132 15 H 3.935465 3.609119 4.844969 4.411293 3.259440 16 H 3.436069 3.616615 4.059002 4.383285 3.783723 11 12 13 14 15 11 C 0.000000 12 C 1.375813 0.000000 13 H 1.070944 2.124102 0.000000 14 H 1.073764 2.124214 1.810563 0.000000 15 H 2.124300 1.073755 3.041310 2.441834 0.000000 16 H 2.123840 1.070868 2.445401 3.041252 1.810558 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 1.293546 0.697737 -0.290358 2 6 0 0.427375 1.412512 0.494300 3 1 0 1.828978 1.207060 -1.070353 4 1 0 0.356138 2.478488 0.381557 5 1 0 0.122829 1.043351 1.452214 6 6 0 1.293981 -0.696778 -0.290804 7 6 0 0.428624 -1.412702 0.493645 8 1 0 1.829463 -1.205206 -1.071350 9 1 0 0.357944 -2.478609 0.379973 10 1 0 0.124328 -1.044578 1.452022 11 6 0 -1.529907 -0.688205 -0.229656 12 6 0 -1.529695 0.687607 -0.230894 13 1 0 -1.424419 -1.224017 -1.150904 14 1 0 -2.037609 -1.220364 0.552658 15 1 0 -2.037894 1.221469 0.549924 16 1 0 -1.423302 1.221382 -1.153131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451744 3.6239379 2.3543692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5504599215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208453 A.U. after 10 cycles Convg = 0.9631D-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 -0.000013854 -0.000003795 0.000006999 2 6 -0.000030784 0.000059677 -0.000010837 3 1 -0.000000287 -0.000004920 -0.000001567 4 1 0.000000621 -0.000010895 0.000007451 5 1 0.000011988 -0.000006694 0.000008441 6 6 0.000013716 -0.000009751 0.000031617 7 6 0.000019092 0.000052477 -0.000027174 8 1 -0.000001429 0.000004560 0.000002402 9 1 -0.000003196 -0.000009563 0.000002454 10 1 0.000002713 -0.000012475 -0.000004053 11 6 -0.000063132 -0.000097509 0.000062275 12 6 0.000012991 -0.000080490 0.000047556 13 1 0.000043391 0.000071023 -0.000080839 14 1 -0.000009653 0.000005056 0.000008285 15 1 -0.000000477 0.000005971 0.000004682 16 1 0.000018299 0.000037329 -0.000057693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097509 RMS 0.000034109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097242 RMS 0.000013571 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 12 13 14 15 16 17 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 --- -0.03468 0.00142 0.00631 0.01146 0.01394 Eigenvalues --- 0.01552 0.01640 0.01858 0.02237 0.02325 Eigenvalues --- 0.02476 0.02585 0.02712 0.02822 0.03553 Eigenvalues --- 0.03882 0.04640 0.04731 0.05118 0.07138 Eigenvalues --- 0.07524 0.08084 0.08999 0.09110 0.10229 Eigenvalues --- 0.11565 0.12421 0.13728 0.22981 0.25130 Eigenvalues --- 0.25525 0.27511 0.33983 0.34024 0.34130 Eigenvalues --- 0.34318 0.34508 0.34549 0.46229 0.54753 Eigenvalues --- 0.55418 0.69896 Eigenvectors required to have negative eigenvalues: R7 R15 A12 D23 D5 1 -0.45119 -0.43117 0.20564 -0.20412 0.19862 A24 D26 D44 D42 D43 1 0.18663 -0.16984 -0.16759 -0.16299 -0.16249 RFO step: Lambda0=2.182444250D-08 Lambda=-4.69862499D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140079 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58889 -0.00001 0.00000 0.00017 0.00017 2.58905 R2 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63525 -0.00003 0.00000 -0.00037 -0.00037 2.63488 R4 5.47690 0.00001 0.00000 0.00066 0.00066 5.47755 R5 2.03011 0.00000 0.00000 0.00002 0.00002 2.03013 R6 2.02353 -0.00002 0.00000 -0.00005 -0.00005 2.02348 R7 4.17519 0.00002 0.00000 -0.00008 -0.00008 4.17511 R8 4.69610 -0.00001 0.00000 -0.00270 -0.00270 4.69340 R9 4.50779 0.00001 0.00000 0.00020 0.00020 4.50800 R10 2.58882 0.00001 0.00000 0.00023 0.00023 2.58905 R11 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R12 5.47938 0.00001 0.00000 -0.00278 -0.00278 5.47659 R13 2.03009 0.00000 0.00000 0.00002 0.00002 2.03012 R14 2.02351 -0.00001 0.00000 0.00005 0.00005 2.02356 R15 4.17621 0.00001 0.00000 -0.00099 -0.00099 4.17522 R16 4.69547 -0.00002 0.00000 0.00023 0.00023 4.69570 R17 4.50831 0.00001 0.00000 0.00122 0.00122 4.50953 R18 2.59991 0.00002 0.00000 0.00036 0.00036 2.60027 R19 2.02379 -0.00010 0.00000 -0.00044 -0.00044 2.02335 R20 2.02912 0.00000 0.00000 0.00001 0.00001 2.02913 R21 2.02910 0.00000 0.00000 0.00005 0.00005 2.02915 R22 2.02365 -0.00005 0.00000 -0.00025 -0.00025 2.02340 A1 2.07548 -0.00001 0.00000 -0.00005 -0.00005 2.07542 A2 2.12013 0.00000 0.00000 -0.00015 -0.00015 2.11999 A3 2.06421 0.00001 0.00000 0.00017 0.00017 2.06438 A4 1.73694 0.00000 0.00000 -0.00014 -0.00014 1.73681 A5 1.75267 0.00001 0.00000 0.00118 0.00118 1.75385 A6 2.09384 -0.00001 0.00000 -0.00024 -0.00024 2.09360 A7 2.10867 0.00001 0.00000 0.00015 0.00015 2.10882 A8 1.77304 0.00000 0.00000 0.00016 0.00016 1.77320 A9 2.00106 0.00000 0.00000 0.00007 0.00007 2.00113 A10 1.80532 -0.00001 0.00000 -0.00024 -0.00024 1.80508 A11 1.52814 -0.00001 0.00000 -0.00152 -0.00152 1.52662 A12 1.93341 -0.00001 0.00000 0.00005 0.00005 1.93346 A13 2.12024 -0.00001 0.00000 -0.00038 -0.00038 2.11986 A14 2.06414 0.00001 0.00000 0.00034 0.00034 2.06449 A15 1.75345 0.00000 0.00000 -0.00047 -0.00047 1.75298 A16 2.07544 0.00000 0.00000 -0.00002 -0.00002 2.07541 A17 1.73727 0.00001 0.00000 -0.00096 -0.00096 1.73631 A18 2.09381 -0.00001 0.00000 -0.00006 -0.00006 2.09374 A19 2.10871 0.00001 0.00000 0.00003 0.00004 2.10875 A20 1.77325 0.00000 0.00000 -0.00043 -0.00044 1.77281 A21 2.00106 0.00000 0.00000 -0.00014 -0.00014 2.00093 A22 1.80528 -0.00001 0.00000 -0.00021 -0.00021 1.80507 A23 1.52703 0.00000 0.00000 0.00065 0.00065 1.52768 A24 1.93300 -0.00002 0.00000 0.00122 0.00122 1.93422 A25 1.90497 -0.00001 0.00000 -0.00039 -0.00039 1.90458 A26 1.58890 0.00000 0.00000 -0.00037 -0.00037 1.58853 A27 1.72127 -0.00001 0.00000 -0.00162 -0.00162 1.71965 A28 2.05255 0.00001 0.00000 0.00092 0.00092 2.05347 A29 1.30803 0.00000 0.00000 0.00074 0.00074 1.30878 A30 2.09385 0.00001 0.00000 0.00058 0.00058 2.09443 A31 2.09016 0.00000 0.00000 -0.00013 -0.00013 2.09003 A32 2.01014 -0.00001 0.00000 -0.00046 -0.00046 2.00968 A33 1.90492 -0.00001 0.00000 0.00005 0.00005 1.90497 A34 1.58822 0.00000 0.00000 0.00082 0.00082 1.58905 A35 1.71995 0.00000 0.00000 0.00113 0.00113 1.72109 A36 1.30844 0.00000 0.00000 -0.00024 -0.00024 1.30820 A37 2.05385 -0.00001 0.00000 -0.00178 -0.00179 2.05207 A38 2.09032 -0.00001 0.00000 -0.00046 -0.00046 2.08986 A39 2.09352 0.00003 0.00000 0.00116 0.00116 2.09468 A40 2.01026 -0.00002 0.00000 -0.00052 -0.00052 2.00974 A41 1.31419 0.00001 0.00000 0.00053 0.00053 1.31472 A42 1.31471 0.00000 0.00000 -0.00011 -0.00011 1.31460 D1 -0.09292 0.00000 0.00000 0.00006 0.00007 -0.09285 D2 -2.79421 -0.00001 0.00000 0.00010 0.00010 -2.79411 D3 1.88074 -0.00001 0.00000 -0.00023 -0.00023 1.88051 D4 -2.99992 0.00000 0.00000 0.00017 0.00018 -2.99974 D5 0.58198 -0.00001 0.00000 0.00021 0.00021 0.58219 D6 -1.02626 -0.00002 0.00000 -0.00012 -0.00012 -1.02637 D7 -0.00037 0.00000 0.00000 0.00051 0.00051 0.00014 D8 2.90809 0.00000 0.00000 0.00021 0.00021 2.90830 D9 1.04240 -0.00001 0.00000 0.00152 0.00152 1.04392 D10 -2.90883 0.00000 0.00000 0.00065 0.00065 -2.90818 D11 -0.00037 0.00000 0.00000 0.00035 0.00035 -0.00002 D12 -1.86606 -0.00001 0.00000 0.00166 0.00166 -1.86440 D13 -1.04398 0.00000 0.00000 0.00127 0.00128 -1.04270 D14 1.86448 0.00001 0.00000 0.00097 0.00097 1.86545 D15 -0.00121 -0.00001 0.00000 0.00228 0.00228 0.00107 D16 -3.09119 -0.00001 0.00000 -0.00299 -0.00299 -3.09417 D17 1.07536 -0.00002 0.00000 -0.00349 -0.00349 1.07186 D18 0.88371 0.00001 0.00000 -0.00247 -0.00247 0.88123 D19 3.01506 0.00000 0.00000 -0.00261 -0.00261 3.01245 D20 3.06498 0.00000 0.00000 -0.00277 -0.00277 3.06221 D21 -1.08686 -0.00001 0.00000 -0.00291 -0.00291 -1.08977 D22 2.99965 0.00000 0.00000 0.00029 0.00028 2.99993 D23 -0.58222 0.00001 0.00000 -0.00018 -0.00018 -0.58240 D24 1.02590 0.00002 0.00000 0.00089 0.00089 1.02679 D25 0.09265 0.00000 0.00000 0.00054 0.00054 0.09320 D26 2.79397 0.00001 0.00000 0.00008 0.00008 2.79404 D27 -1.88109 0.00001 0.00000 0.00115 0.00115 -1.87994 D28 -1.07258 0.00001 0.00000 -0.00181 -0.00181 -1.07439 D29 3.09369 0.00000 0.00000 -0.00172 -0.00172 3.09197 D30 -0.88064 -0.00001 0.00000 -0.00346 -0.00346 -0.88410 D31 -3.01212 -0.00001 0.00000 -0.00307 -0.00307 -3.01519 D32 -3.06194 0.00000 0.00000 -0.00312 -0.00312 -3.06506 D33 1.08976 0.00000 0.00000 -0.00272 -0.00272 1.08704 D34 -0.00172 0.00000 0.00000 0.00330 0.00330 0.00158 D35 -0.44122 0.00001 0.00000 0.00279 0.00279 -0.43843 D36 -1.79411 0.00001 0.00000 0.00246 0.00246 -1.79165 D37 1.80943 0.00001 0.00000 0.00216 0.00216 1.81159 D38 0.43834 0.00000 0.00000 0.00256 0.00256 0.44089 D39 -0.00117 0.00000 0.00000 0.00205 0.00205 0.00089 D40 -1.35405 0.00001 0.00000 0.00172 0.00172 -1.35234 D41 2.24948 0.00000 0.00000 0.00142 0.00142 2.25090 D42 -1.81193 0.00000 0.00000 0.00236 0.00235 -1.80958 D43 -2.25144 0.00000 0.00000 0.00185 0.00185 -2.24959 D44 2.67886 0.00000 0.00000 0.00151 0.00151 2.68037 D45 -0.00079 0.00000 0.00000 0.00122 0.00122 0.00043 D46 1.79148 -0.00001 0.00000 0.00252 0.00252 1.79400 D47 1.35198 0.00000 0.00000 0.00201 0.00201 1.35399 D48 -0.00091 0.00000 0.00000 0.00168 0.00168 0.00077 D49 -2.68056 0.00000 0.00000 0.00138 0.00138 -2.67918 D50 -0.58546 0.00000 0.00000 0.00130 0.00130 -0.58416 D51 1.50519 -0.00001 0.00000 0.00032 0.00032 1.50551 D52 -2.07803 0.00000 0.00000 0.00023 0.00023 -2.07780 D53 0.58372 0.00001 0.00000 0.00204 0.00203 0.58575 D54 -1.50592 0.00000 0.00000 0.00099 0.00099 -1.50492 D55 2.07741 0.00000 0.00000 0.00072 0.00072 2.07812 Item Value Threshold Converged? Maximum Force 0.000097 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.005083 0.000060 NO RMS Displacement 0.001401 0.000040 NO Predicted change in Energy=-2.239530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234164 -0.171608 0.026636 2 6 0 -1.437564 -0.210470 -1.087366 3 1 0 -1.778424 -0.268720 0.994807 4 1 0 -0.369211 -0.250241 -0.981735 5 1 0 -1.779650 0.187545 -2.020708 6 6 0 -3.620560 -0.287915 -0.065563 7 6 0 -4.246004 -0.446251 -1.274214 8 1 0 -4.177267 -0.469974 0.835220 9 1 0 -5.297458 -0.663685 -1.309825 10 1 0 -3.854871 0.013365 -2.158764 11 6 0 -3.312240 -2.306092 -2.016287 12 6 0 -1.944036 -2.190457 -1.926684 13 1 0 -3.847307 -2.898746 -1.302923 14 1 0 -3.795438 -2.191455 -2.968317 15 1 0 -1.367847 -1.985562 -2.809312 16 1 0 -1.414115 -2.693358 -1.143900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370067 0.000000 3 H 1.074470 2.110693 0.000000 4 H 2.121566 1.074298 2.427538 0.000000 5 H 2.127720 1.070778 3.049838 1.805674 0.000000 6 C 1.394318 2.411546 2.125610 3.378174 2.727197 7 C 2.411460 2.824508 3.356922 3.892748 2.653649 8 H 2.125671 3.357030 2.412554 4.225032 3.786452 9 H 3.378171 3.892772 4.225036 4.956430 3.688485 10 H 2.727064 2.653558 3.786319 3.688456 2.087088 11 C 3.145124 2.961239 3.945904 3.736072 2.926956 12 C 2.824073 2.209370 3.500801 2.671599 2.385531 13 H 3.436167 3.616650 4.059172 4.383479 3.783598 14 H 3.935366 3.608580 4.844750 4.410652 3.258988 15 H 3.476138 2.474047 4.193738 2.710839 2.348163 16 H 2.898596 2.483642 3.253561 2.662131 3.033482 6 7 8 9 10 6 C 0.000000 7 C 1.370068 0.000000 8 H 1.074466 2.110687 0.000000 9 H 2.121645 1.074291 2.427668 0.000000 10 H 2.127713 1.070823 3.049836 1.805589 0.000000 11 C 2.823725 2.209434 3.500099 2.671644 2.386342 12 C 3.145500 2.960917 3.946580 3.735905 2.926086 13 H 2.898088 2.484858 3.252609 2.664298 3.035278 14 H 3.475633 2.473607 4.192396 2.709380 2.349498 15 H 3.935083 3.606909 4.844838 4.408816 3.256410 16 H 3.437640 3.617468 4.061448 4.384913 3.783330 11 12 13 14 15 11 C 0.000000 12 C 1.376002 0.000000 13 H 1.070712 2.124428 0.000000 14 H 1.073771 2.124309 1.810107 0.000000 15 H 2.124215 1.073782 3.041519 2.441489 0.000000 16 H 2.124597 1.070737 2.447018 3.041563 1.810170 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 1.293607 0.697119 -0.290941 2 6 0 0.427903 1.412421 0.493905 3 1 0 1.828581 1.206035 -1.071512 4 1 0 0.356809 2.478339 0.380408 5 1 0 0.123892 1.043974 1.452232 6 6 0 1.293700 -0.697199 -0.290602 7 6 0 0.427910 -1.412086 0.494530 8 1 0 1.828696 -1.206518 -1.070891 9 1 0 0.356901 -2.478091 0.381864 10 1 0 0.123936 -1.043114 1.452716 11 6 0 -1.529383 -0.688142 -0.231078 12 6 0 -1.529789 0.687859 -0.229814 13 1 0 -1.422844 -1.222652 -1.152693 14 1 0 -2.037751 -1.221830 0.549770 15 1 0 -2.037928 1.219658 0.552485 16 1 0 -1.423972 1.224365 -1.150380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457044 3.6244293 2.3549855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5614801352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208335 A.U. after 9 cycles Convg = 0.4988D-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 0.000058913 0.000007344 0.000007973 2 6 0.000015345 -0.000042162 -0.000001182 3 1 -0.000003113 0.000014561 0.000003519 4 1 -0.000003799 0.000006082 -0.000011973 5 1 0.000005919 0.000016684 0.000002683 6 6 -0.000050747 -0.000022610 -0.000024332 7 6 -0.000027156 -0.000041247 -0.000029336 8 1 0.000007431 0.000017438 0.000008966 9 1 -0.000002606 -0.000004556 0.000009783 10 1 0.000001445 -0.000033827 0.000011117 11 6 0.000037304 0.000121295 -0.000036288 12 6 -0.000018071 0.000084769 -0.000024427 13 1 0.000017254 -0.000048760 0.000067332 14 1 0.000022261 0.000011162 -0.000012745 15 1 -0.000009409 -0.000006808 -0.000003075 16 1 -0.000050971 -0.000079363 0.000031984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121295 RMS 0.000034985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063372 RMS 0.000016659 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 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03521 0.00145 0.00616 0.01203 0.01406 Eigenvalues --- 0.01555 0.01641 0.01900 0.02243 0.02357 Eigenvalues --- 0.02476 0.02578 0.02739 0.02834 0.03788 Eigenvalues --- 0.03946 0.04603 0.04759 0.05280 0.07163 Eigenvalues --- 0.07533 0.08086 0.09006 0.09236 0.10248 Eigenvalues --- 0.11564 0.12432 0.13728 0.22986 0.25156 Eigenvalues --- 0.25639 0.27569 0.33984 0.34024 0.34130 Eigenvalues --- 0.34322 0.34509 0.34550 0.46289 0.54750 Eigenvalues --- 0.55520 0.69898 Eigenvectors required to have negative eigenvalues: R7 R15 A12 D23 D5 1 -0.45121 -0.43467 0.20731 -0.20189 0.19702 A24 R8 D26 R16 D2 1 0.18961 -0.17011 -0.16804 -0.16291 0.15974 RFO step: Lambda0=2.898705040D-08 Lambda=-4.90394792D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066424 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 0.00001 0.00000 -0.00011 -0.00011 2.58894 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63488 0.00006 0.00000 0.00028 0.00028 2.63516 R4 5.47755 -0.00001 0.00000 0.00024 0.00024 5.47779 R5 2.03013 -0.00001 0.00000 -0.00001 -0.00001 2.03011 R6 2.02348 0.00000 0.00000 -0.00002 -0.00002 2.02346 R7 4.17511 -0.00002 0.00000 -0.00004 -0.00004 4.17507 R8 4.69340 0.00002 0.00000 0.00165 0.00165 4.69506 R9 4.50800 -0.00001 0.00000 -0.00020 -0.00020 4.50780 R10 2.58905 0.00002 0.00000 -0.00013 -0.00012 2.58893 R11 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R12 5.47659 -0.00002 0.00000 0.00135 0.00135 5.47795 R13 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R14 2.02356 -0.00001 0.00000 -0.00008 -0.00008 2.02348 R15 4.17522 -0.00002 0.00000 0.00061 0.00061 4.17583 R16 4.69570 0.00001 0.00000 0.00013 0.00013 4.69584 R17 4.50953 -0.00004 0.00000 -0.00112 -0.00112 4.50841 R18 2.60027 -0.00006 0.00000 -0.00026 -0.00026 2.60000 R19 2.02335 0.00006 0.00000 0.00012 0.00012 2.02348 R20 2.02913 0.00000 0.00000 -0.00002 -0.00002 2.02911 R21 2.02915 0.00000 0.00000 -0.00004 -0.00004 2.02911 R22 2.02340 0.00003 0.00000 0.00009 0.00009 2.02349 A1 2.07542 0.00001 0.00000 0.00006 0.00006 2.07549 A2 2.11999 0.00000 0.00000 0.00010 0.00010 2.12008 A3 2.06438 -0.00001 0.00000 -0.00014 -0.00014 2.06424 A4 1.73681 0.00001 0.00000 0.00021 0.00021 1.73701 A5 1.75385 -0.00002 0.00000 -0.00059 -0.00059 1.75326 A6 2.09360 0.00001 0.00000 0.00012 0.00012 2.09372 A7 2.10882 -0.00001 0.00000 -0.00006 -0.00006 2.10876 A8 1.77320 0.00000 0.00000 0.00002 0.00002 1.77322 A9 2.00113 -0.00001 0.00000 -0.00005 -0.00005 2.00108 A10 1.80508 0.00001 0.00000 0.00002 0.00002 1.80510 A11 1.52662 0.00002 0.00000 0.00067 0.00067 1.52729 A12 1.93346 0.00001 0.00000 -0.00008 -0.00008 1.93338 A13 2.11986 0.00001 0.00000 0.00023 0.00023 2.12009 A14 2.06449 -0.00002 0.00000 -0.00023 -0.00023 2.06425 A15 1.75298 -0.00001 0.00000 0.00001 0.00001 1.75299 A16 2.07541 0.00001 0.00000 0.00007 0.00007 2.07548 A17 1.73631 0.00001 0.00000 0.00077 0.00077 1.73708 A18 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A19 2.10875 -0.00001 0.00000 0.00007 0.00007 2.10881 A20 1.77281 -0.00001 0.00000 0.00021 0.00021 1.77302 A21 2.00093 0.00000 0.00000 0.00014 0.00014 2.00107 A22 1.80507 0.00001 0.00000 0.00014 0.00014 1.80521 A23 1.52768 0.00001 0.00000 -0.00017 -0.00017 1.52751 A24 1.93422 0.00001 0.00000 -0.00094 -0.00094 1.93328 A25 1.90458 0.00003 0.00000 0.00026 0.00026 1.90484 A26 1.58853 -0.00001 0.00000 0.00001 0.00001 1.58854 A27 1.71965 0.00002 0.00000 0.00083 0.00083 1.72048 A28 2.05347 0.00000 0.00000 -0.00029 -0.00029 2.05318 A29 1.30878 -0.00001 0.00000 -0.00053 -0.00053 1.30825 A30 2.09443 -0.00003 0.00000 -0.00055 -0.00055 2.09388 A31 2.09003 -0.00001 0.00000 0.00014 0.00014 2.09017 A32 2.00968 0.00003 0.00000 0.00044 0.00044 2.01012 A33 1.90497 0.00001 0.00000 -0.00001 -0.00001 1.90496 A34 1.58905 0.00000 0.00000 -0.00041 -0.00041 1.58864 A35 1.72109 0.00001 0.00000 -0.00045 -0.00045 1.72064 A36 1.30820 0.00000 0.00000 0.00004 0.00004 1.30824 A37 2.05207 0.00002 0.00000 0.00110 0.00110 2.05317 A38 2.08986 0.00000 0.00000 0.00026 0.00026 2.09012 A39 2.09468 -0.00004 0.00000 -0.00081 -0.00081 2.09386 A40 2.00974 0.00003 0.00000 0.00037 0.00037 2.01011 A41 1.31472 -0.00001 0.00000 -0.00021 -0.00021 1.31451 A42 1.31460 0.00000 0.00000 -0.00015 -0.00015 1.31445 D1 -0.09285 0.00000 0.00000 0.00010 0.00010 -0.09275 D2 -2.79411 0.00001 0.00000 0.00009 0.00009 -2.79402 D3 1.88051 0.00001 0.00000 0.00020 0.00020 1.88071 D4 -2.99974 0.00001 0.00000 0.00001 0.00001 -2.99973 D5 0.58219 0.00002 0.00000 0.00000 0.00000 0.58219 D6 -1.02637 0.00002 0.00000 0.00011 0.00011 -1.02627 D7 0.00014 0.00000 0.00000 -0.00018 -0.00018 -0.00004 D8 2.90830 0.00000 0.00000 0.00015 0.00015 2.90845 D9 1.04392 0.00000 0.00000 -0.00069 -0.00069 1.04323 D10 -2.90818 0.00001 0.00000 -0.00030 -0.00030 -2.90847 D11 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D12 -1.86440 0.00001 0.00000 -0.00081 -0.00081 -1.86521 D13 -1.04270 0.00000 0.00000 -0.00047 -0.00047 -1.04317 D14 1.86545 0.00000 0.00000 -0.00013 -0.00013 1.86532 D15 0.00107 0.00000 0.00000 -0.00098 -0.00098 0.00010 D16 -3.09417 0.00002 0.00000 0.00156 0.00156 -3.09262 D17 1.07186 0.00004 0.00000 0.00182 0.00182 1.07369 D18 0.88123 -0.00001 0.00000 0.00099 0.00099 0.88222 D19 3.01245 0.00000 0.00000 0.00110 0.00110 3.01355 D20 3.06221 0.00000 0.00000 0.00114 0.00114 3.06335 D21 -1.08977 0.00001 0.00000 0.00125 0.00125 -1.08852 D22 2.99993 -0.00001 0.00000 -0.00028 -0.00028 2.99965 D23 -0.58240 -0.00001 0.00000 0.00029 0.00029 -0.58211 D24 1.02679 -0.00003 0.00000 -0.00060 -0.00060 1.02619 D25 0.09320 0.00000 0.00000 -0.00058 -0.00058 0.09262 D26 2.79404 0.00000 0.00000 0.00000 0.00000 2.79404 D27 -1.87994 -0.00002 0.00000 -0.00090 -0.00090 -1.88084 D28 -1.07439 -0.00003 0.00000 0.00050 0.00050 -1.07389 D29 3.09197 -0.00001 0.00000 0.00049 0.00049 3.09247 D30 -0.88410 0.00001 0.00000 0.00166 0.00166 -0.88245 D31 -3.01519 0.00002 0.00000 0.00144 0.00144 -3.01375 D32 -3.06506 0.00001 0.00000 0.00151 0.00151 -3.06355 D33 1.08704 0.00001 0.00000 0.00129 0.00129 1.08833 D34 0.00158 0.00000 0.00000 -0.00144 -0.00144 0.00014 D35 -0.43843 0.00000 0.00000 -0.00125 -0.00124 -0.43967 D36 -1.79165 -0.00001 0.00000 -0.00105 -0.00105 -1.79270 D37 1.81159 0.00001 0.00000 -0.00071 -0.00071 1.81088 D38 0.44089 0.00000 0.00000 -0.00105 -0.00105 0.43985 D39 0.00089 0.00000 0.00000 -0.00085 -0.00085 0.00004 D40 -1.35234 0.00000 0.00000 -0.00066 -0.00066 -1.35300 D41 2.25090 0.00001 0.00000 -0.00031 -0.00031 2.25059 D42 -1.80958 0.00000 0.00000 -0.00102 -0.00102 -1.81060 D43 -2.24959 -0.00001 0.00000 -0.00082 -0.00082 -2.25040 D44 2.68037 -0.00001 0.00000 -0.00063 -0.00063 2.67975 D45 0.00043 0.00000 0.00000 -0.00028 -0.00028 0.00015 D46 1.79400 0.00001 0.00000 -0.00119 -0.00119 1.79280 D47 1.35399 0.00000 0.00000 -0.00099 -0.00099 1.35299 D48 0.00077 0.00000 0.00000 -0.00080 -0.00080 -0.00004 D49 -2.67918 0.00001 0.00000 -0.00046 -0.00046 -2.67964 D50 -0.58416 0.00001 0.00000 -0.00048 -0.00048 -0.58463 D51 1.50551 0.00002 0.00000 -0.00004 -0.00004 1.50547 D52 -2.07780 0.00000 0.00000 0.00007 0.00007 -2.07773 D53 0.58575 -0.00002 0.00000 -0.00098 -0.00098 0.58478 D54 -1.50492 -0.00002 0.00000 -0.00061 -0.00061 -1.50553 D55 2.07812 0.00000 0.00000 -0.00027 -0.00027 2.07785 Item Value Threshold Converged? Maximum Force 0.000063 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.002638 0.000060 NO RMS Displacement 0.000664 0.000040 NO Predicted change in Energy=-2.307057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233971 -0.171366 0.026454 2 6 0 -1.437510 -0.210448 -1.087570 3 1 0 -1.778176 -0.268063 0.994640 4 1 0 -0.369138 -0.250077 -0.982160 5 1 0 -1.779786 0.187281 -2.020954 6 6 0 -3.620519 -0.287859 -0.065448 7 6 0 -4.246452 -0.446402 -1.273744 8 1 0 -4.176833 -0.469575 0.835653 9 1 0 -5.297848 -0.664200 -1.308857 10 1 0 -3.855674 0.012873 -2.158579 11 6 0 -3.312012 -2.305789 -2.017058 12 6 0 -1.943977 -2.190608 -1.926428 13 1 0 -3.847278 -2.898872 -1.304099 14 1 0 -3.794648 -2.190326 -2.969261 15 1 0 -1.366825 -1.985946 -2.808455 16 1 0 -1.415510 -2.694248 -1.143073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370009 0.000000 3 H 1.074470 2.110680 0.000000 4 H 2.121579 1.074290 2.427643 0.000000 5 H 2.127625 1.070769 3.049778 1.805630 0.000000 6 C 1.394465 2.411691 2.125655 3.378353 2.727281 7 C 2.411688 2.824976 3.357046 3.893216 2.654113 8 H 2.125663 3.357055 2.412351 4.225063 3.786488 9 H 3.378355 3.893208 4.225058 4.956855 3.689019 10 H 2.727313 2.654139 3.786518 3.689043 2.087743 11 C 3.145453 2.961108 3.946556 3.735970 2.926282 12 C 2.824036 2.209350 3.500901 2.671595 2.385424 13 H 3.436920 3.616834 4.060362 4.383744 3.783218 14 H 3.935253 3.607878 4.844974 4.409904 3.257602 15 H 3.475824 2.473629 4.193312 2.709976 2.348108 16 H 2.898723 2.484517 3.253877 2.663598 3.034234 6 7 8 9 10 6 C 0.000000 7 C 1.370002 0.000000 8 H 1.074471 2.110673 0.000000 9 H 2.121586 1.074292 2.427648 0.000000 10 H 2.127660 1.070782 3.049807 1.805636 0.000000 11 C 2.824181 2.209755 3.501079 2.672060 2.385747 12 C 3.145551 2.961358 3.946732 3.736277 2.926398 13 H 2.898804 2.484929 3.254018 2.664195 3.034545 14 H 3.475893 2.473899 4.193378 2.710279 2.348407 15 H 3.935318 3.608017 4.845106 4.410074 3.257604 16 H 3.437156 3.617197 4.060717 4.384190 3.783405 11 12 13 14 15 11 C 0.000000 12 C 1.375863 0.000000 13 H 1.070778 2.124025 0.000000 14 H 1.073760 2.124261 1.810406 0.000000 15 H 2.124232 1.073761 3.041244 2.441711 0.000000 16 H 2.124022 1.070783 2.445668 3.041249 1.810404 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 1.293376 0.697821 -0.290625 2 6 0 0.427184 1.412621 0.494039 3 1 0 1.828498 1.207038 -1.070898 4 1 0 0.355621 2.478527 0.380792 5 1 0 0.123050 1.043841 1.452188 6 6 0 1.294108 -0.696645 -0.290623 7 6 0 0.428701 -1.412354 0.494066 8 1 0 1.829773 -1.205313 -1.070885 9 1 0 0.358189 -2.478328 0.380787 10 1 0 0.124123 -1.043901 1.452215 11 6 0 -1.529420 -0.688567 -0.230439 12 6 0 -1.529995 0.687296 -0.230241 13 1 0 -1.423183 -1.223298 -1.152037 14 1 0 -2.037192 -1.221838 0.551067 15 1 0 -2.038256 1.219873 0.551421 16 1 0 -1.424339 1.222370 -1.151712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454098 3.6241423 2.3545893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5553326822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208558 A.U. after 9 cycles Convg = 0.9057D-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 -0.000014389 0.000002800 0.000007372 2 6 0.000004641 0.000006569 0.000012373 3 1 0.000002008 0.000001675 -0.000000373 4 1 -0.000000044 0.000001573 -0.000000742 5 1 -0.000002459 0.000008584 -0.000011303 6 6 0.000014841 0.000003342 -0.000001534 7 6 -0.000002900 -0.000011030 0.000002919 8 1 -0.000000549 0.000000116 -0.000001298 9 1 0.000001457 0.000000849 0.000000736 10 1 0.000004616 -0.000001949 -0.000002988 11 6 -0.000005513 0.000008766 -0.000005427 12 6 -0.000000830 -0.000009776 -0.000002588 13 1 -0.000017318 -0.000005650 0.000001736 14 1 -0.000001305 0.000001618 0.000000935 15 1 0.000003186 0.000000140 0.000000876 16 1 0.000014557 -0.000007628 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017318 RMS 0.000006419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015373 RMS 0.000003270 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 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03565 0.00042 0.00693 0.01225 0.01409 Eigenvalues --- 0.01560 0.01635 0.01913 0.02241 0.02374 Eigenvalues --- 0.02468 0.02569 0.02757 0.02834 0.03744 Eigenvalues --- 0.04071 0.04569 0.04763 0.05353 0.07181 Eigenvalues --- 0.07541 0.08088 0.09003 0.09314 0.10261 Eigenvalues --- 0.11565 0.12457 0.13728 0.22989 0.25166 Eigenvalues --- 0.25732 0.27658 0.33984 0.34024 0.34130 Eigenvalues --- 0.34325 0.34510 0.34550 0.46318 0.54741 Eigenvalues --- 0.55528 0.69897 Eigenvectors required to have negative eigenvalues: R7 R15 A12 D23 D5 1 0.45024 0.43400 -0.20502 0.20322 -0.19823 A24 D26 R8 D49 D44 1 -0.18798 0.16976 0.16535 -0.16183 0.16041 RFO step: Lambda0=2.102922003D-11 Lambda=-7.87664878D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109874 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58894 0.00000 0.00000 0.00010 0.00010 2.58904 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63516 -0.00001 0.00000 -0.00022 -0.00022 2.63493 R4 5.47779 0.00001 0.00000 -0.00058 -0.00058 5.47722 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R6 2.02346 0.00001 0.00000 0.00014 0.00014 2.02360 R7 4.17507 0.00000 0.00000 0.00010 0.00009 4.17516 R8 4.69506 0.00000 0.00000 0.00142 0.00142 4.69648 R9 4.50780 0.00001 0.00000 0.00047 0.00047 4.50827 R10 2.58893 0.00000 0.00000 0.00004 0.00004 2.58897 R11 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R12 5.47795 0.00000 0.00000 0.00252 0.00252 5.48047 R13 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03010 R14 2.02348 0.00000 0.00000 0.00006 0.00006 2.02355 R15 4.17583 0.00000 0.00000 -0.00037 -0.00037 4.17546 R16 4.69584 0.00000 0.00000 -0.00110 -0.00110 4.69474 R17 4.50841 0.00000 0.00000 -0.00039 -0.00039 4.50802 R18 2.60000 0.00002 0.00000 0.00022 0.00022 2.60023 R19 2.02348 0.00001 0.00000 0.00014 0.00014 2.02362 R20 2.02911 0.00000 0.00000 0.00003 0.00003 2.02914 R21 2.02911 0.00000 0.00000 0.00002 0.00002 2.02913 R22 2.02349 0.00001 0.00000 0.00010 0.00010 2.02359 A1 2.07549 0.00000 0.00000 -0.00006 -0.00006 2.07542 A2 2.12008 0.00000 0.00000 -0.00012 -0.00012 2.11996 A3 2.06424 0.00000 0.00000 0.00020 0.00020 2.06444 A4 1.73701 0.00000 0.00000 -0.00013 -0.00013 1.73689 A5 1.75326 0.00000 0.00000 -0.00063 -0.00063 1.75262 A6 2.09372 0.00000 0.00000 0.00006 0.00006 2.09378 A7 2.10876 0.00000 0.00000 -0.00003 -0.00003 2.10873 A8 1.77322 0.00000 0.00000 -0.00026 -0.00026 1.77296 A9 2.00108 0.00000 0.00000 -0.00010 -0.00010 2.00098 A10 1.80510 0.00000 0.00000 0.00026 0.00026 1.80536 A11 1.52729 0.00000 0.00000 0.00089 0.00090 1.52819 A12 1.93338 0.00000 0.00000 0.00022 0.00022 1.93360 A13 2.12009 0.00000 0.00000 0.00000 0.00000 2.12008 A14 2.06425 0.00000 0.00000 0.00012 0.00012 2.06437 A15 1.75299 0.00001 0.00000 0.00101 0.00101 1.75400 A16 2.07548 0.00000 0.00000 -0.00009 -0.00009 2.07540 A17 1.73708 0.00000 0.00000 0.00030 0.00030 1.73738 A18 2.09374 0.00000 0.00000 -0.00005 -0.00005 2.09369 A19 2.10881 0.00000 0.00000 -0.00012 -0.00012 2.10869 A20 1.77302 0.00000 0.00000 0.00054 0.00054 1.77356 A21 2.00107 0.00000 0.00000 0.00001 0.00001 2.00107 A22 1.80521 0.00000 0.00000 -0.00015 -0.00015 1.80506 A23 1.52751 0.00000 0.00000 -0.00114 -0.00114 1.52637 A24 1.93328 0.00000 0.00000 -0.00017 -0.00017 1.93310 A25 1.90484 0.00000 0.00000 0.00006 0.00006 1.90489 A26 1.58854 0.00000 0.00000 0.00040 0.00040 1.58894 A27 1.72048 0.00000 0.00000 0.00092 0.00092 1.72140 A28 2.05318 0.00000 0.00000 -0.00070 -0.00071 2.05247 A29 1.30825 0.00000 0.00000 -0.00052 -0.00052 1.30773 A30 2.09388 0.00001 0.00000 0.00061 0.00061 2.09449 A31 2.09017 0.00000 0.00000 -0.00028 -0.00028 2.08989 A32 2.01012 0.00000 0.00000 -0.00036 -0.00036 2.00976 A33 1.90496 0.00000 0.00000 -0.00020 -0.00020 1.90475 A34 1.58864 0.00000 0.00000 -0.00061 -0.00061 1.58802 A35 1.72064 0.00000 0.00000 -0.00114 -0.00114 1.71950 A36 1.30824 0.00000 0.00000 0.00017 0.00017 1.30841 A37 2.05317 0.00000 0.00000 0.00089 0.00089 2.05405 A38 2.09012 0.00000 0.00000 -0.00006 -0.00006 2.09006 A39 2.09386 0.00001 0.00000 0.00044 0.00044 2.09430 A40 2.01011 -0.00001 0.00000 -0.00036 -0.00036 2.00974 A41 1.31451 0.00000 0.00000 -0.00079 -0.00079 1.31372 A42 1.31445 0.00000 0.00000 0.00008 0.00008 1.31453 D1 -0.09275 0.00000 0.00000 -0.00021 -0.00021 -0.09296 D2 -2.79402 0.00000 0.00000 0.00001 0.00001 -2.79401 D3 1.88071 0.00000 0.00000 -0.00004 -0.00004 1.88067 D4 -2.99973 0.00000 0.00000 -0.00029 -0.00029 -3.00002 D5 0.58219 0.00000 0.00000 -0.00008 -0.00008 0.58211 D6 -1.02627 0.00000 0.00000 -0.00012 -0.00012 -1.02639 D7 -0.00004 0.00000 0.00000 -0.00044 -0.00044 -0.00047 D8 2.90845 0.00000 0.00000 -0.00032 -0.00032 2.90813 D9 1.04323 0.00000 0.00000 -0.00134 -0.00134 1.04189 D10 -2.90847 0.00000 0.00000 -0.00048 -0.00048 -2.90896 D11 0.00002 0.00000 0.00000 -0.00037 -0.00037 -0.00036 D12 -1.86521 0.00000 0.00000 -0.00139 -0.00139 -1.86660 D13 -1.04317 0.00000 0.00000 -0.00096 -0.00096 -1.04413 D14 1.86532 0.00000 0.00000 -0.00084 -0.00085 1.86448 D15 0.00010 0.00000 0.00000 -0.00186 -0.00187 -0.00177 D16 -3.09262 0.00000 0.00000 0.00150 0.00150 -3.09111 D17 1.07369 -0.00001 0.00000 0.00153 0.00153 1.07522 D18 0.88222 0.00000 0.00000 0.00238 0.00238 0.88460 D19 3.01355 0.00000 0.00000 0.00201 0.00201 3.01556 D20 3.06335 0.00000 0.00000 0.00244 0.00244 3.06578 D21 -1.08852 0.00000 0.00000 0.00207 0.00207 -1.08645 D22 2.99965 0.00000 0.00000 0.00008 0.00008 2.99973 D23 -0.58211 0.00000 0.00000 -0.00034 -0.00034 -0.58245 D24 1.02619 0.00000 0.00000 -0.00009 -0.00009 1.02609 D25 0.09262 0.00000 0.00000 -0.00006 -0.00006 0.09256 D26 2.79404 0.00000 0.00000 -0.00048 -0.00048 2.79356 D27 -1.88084 0.00000 0.00000 -0.00023 -0.00023 -1.88108 D28 -1.07389 0.00000 0.00000 0.00250 0.00250 -1.07139 D29 3.09247 0.00000 0.00000 0.00197 0.00197 3.09443 D30 -0.88245 0.00000 0.00000 0.00232 0.00232 -0.88012 D31 -3.01375 0.00000 0.00000 0.00245 0.00245 -3.01130 D32 -3.06355 0.00000 0.00000 0.00221 0.00221 -3.06135 D33 1.08833 0.00000 0.00000 0.00233 0.00233 1.09066 D34 0.00014 0.00000 0.00000 -0.00267 -0.00267 -0.00254 D35 -0.43967 0.00000 0.00000 -0.00218 -0.00218 -0.44185 D36 -1.79270 0.00000 0.00000 -0.00175 -0.00175 -1.79445 D37 1.81088 0.00000 0.00000 -0.00169 -0.00169 1.80919 D38 0.43985 0.00000 0.00000 -0.00218 -0.00218 0.43767 D39 0.00004 0.00000 0.00000 -0.00168 -0.00168 -0.00164 D40 -1.35300 0.00000 0.00000 -0.00125 -0.00125 -1.35425 D41 2.25059 0.00000 0.00000 -0.00119 -0.00120 2.24939 D42 -1.81060 0.00000 0.00000 -0.00244 -0.00244 -1.81303 D43 -2.25040 0.00000 0.00000 -0.00194 -0.00194 -2.25235 D44 2.67975 0.00000 0.00000 -0.00151 -0.00151 2.67824 D45 0.00015 0.00000 0.00000 -0.00145 -0.00145 -0.00131 D46 1.79280 0.00000 0.00000 -0.00228 -0.00228 1.79052 D47 1.35299 0.00000 0.00000 -0.00178 -0.00178 1.35121 D48 -0.00004 0.00000 0.00000 -0.00135 -0.00135 -0.00139 D49 -2.67964 0.00000 0.00000 -0.00130 -0.00130 -2.68093 D50 -0.58463 0.00000 0.00000 -0.00159 -0.00159 -0.58623 D51 1.50547 0.00000 0.00000 -0.00034 -0.00034 1.50513 D52 -2.07773 0.00000 0.00000 -0.00049 -0.00049 -2.07822 D53 0.58478 0.00000 0.00000 -0.00095 -0.00095 0.58383 D54 -1.50553 0.00000 0.00000 -0.00053 -0.00053 -1.50606 D55 2.07785 0.00000 0.00000 -0.00054 -0.00054 2.07731 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.004754 0.000060 NO RMS Displacement 0.001099 0.000040 NO Predicted change in Energy=-3.942202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233716 -0.171006 0.026301 2 6 0 -1.437732 -0.210226 -1.088122 3 1 0 -1.777363 -0.267067 0.994287 4 1 0 -0.369279 -0.249132 -0.983261 5 1 0 -1.780680 0.186969 -2.021574 6 6 0 -3.620132 -0.288078 -0.065066 7 6 0 -4.246464 -0.446839 -1.273150 8 1 0 -4.176136 -0.469965 0.836188 9 1 0 -5.297785 -0.665011 -1.307822 10 1 0 -3.856285 0.012960 -2.158016 11 6 0 -3.312106 -2.305454 -2.017913 12 6 0 -1.944004 -2.191164 -1.925394 13 1 0 -3.849222 -2.898993 -1.306615 14 1 0 -3.793186 -2.188645 -2.970754 15 1 0 -1.365528 -1.987137 -2.806712 16 1 0 -1.416537 -2.694837 -1.141313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370062 0.000000 3 H 1.074468 2.110689 0.000000 4 H 2.121661 1.074292 2.427698 0.000000 5 H 2.127718 1.070846 3.049849 1.805639 0.000000 6 C 1.394347 2.411550 2.125669 3.378261 2.727119 7 C 2.411600 2.824747 3.357089 3.893031 2.653666 8 H 2.125627 3.356976 2.412525 4.225083 3.786367 9 H 3.378231 3.892956 4.225096 4.956660 3.688542 10 H 2.727236 2.654031 3.786469 3.688896 2.087350 11 C 3.146046 2.961042 3.947633 3.736201 2.925313 12 C 2.823843 2.209400 3.500636 2.671865 2.385675 13 H 3.439249 3.618354 4.063715 4.385924 3.783278 14 H 3.935118 3.606467 4.845364 4.408512 3.254944 15 H 3.475348 2.473090 4.192355 2.708901 2.348516 16 H 2.898418 2.485270 3.253467 2.665184 3.035172 6 7 8 9 10 6 C 0.000000 7 C 1.370023 0.000000 8 H 1.074468 2.110637 0.000000 9 H 2.121566 1.074280 2.427534 0.000000 10 H 2.127635 1.070814 3.049718 1.805657 0.000000 11 C 2.824588 2.209558 3.501637 2.671742 2.385540 12 C 3.145149 2.961320 3.946046 3.736093 2.927301 13 H 2.900139 2.484347 3.255558 2.662520 3.033876 14 H 3.476367 2.474107 4.194439 2.711203 2.347677 15 H 3.935310 3.608895 4.844796 4.411047 3.259610 16 H 3.436077 3.616540 4.059058 4.383150 3.783942 11 12 13 14 15 11 C 0.000000 12 C 1.375982 0.000000 13 H 1.070852 2.124562 0.000000 14 H 1.073773 2.124207 1.810274 0.000000 15 H 2.124311 1.073770 3.041464 2.441524 0.000000 16 H 2.124436 1.070836 2.446826 3.041635 1.810247 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 1.294116 0.696874 -0.290332 2 6 0 0.428262 1.412029 0.494472 3 1 0 1.829939 1.206115 -1.070107 4 1 0 0.357796 2.478090 0.381992 5 1 0 0.123462 1.042919 1.452368 6 6 0 1.293529 -0.697473 -0.290949 7 6 0 0.427533 -1.412717 0.493550 8 1 0 1.828666 -1.206409 -1.071395 9 1 0 0.356085 -2.478569 0.379824 10 1 0 0.123734 -1.044431 1.452046 11 6 0 -1.530370 -0.687385 -0.229400 12 6 0 -1.529099 0.688595 -0.231360 13 1 0 -1.425894 -1.224307 -1.150011 14 1 0 -2.038209 -1.218490 0.553553 15 1 0 -2.036986 1.223029 0.549289 16 1 0 -1.422419 1.222514 -1.153445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457132 3.6239447 2.3545706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5539432569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208366 A.U. after 10 cycles Convg = 0.3588D-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 0.000054438 -0.000004974 -0.000013145 2 6 -0.000011773 -0.000014268 -0.000047387 3 1 -0.000009180 -0.000003296 0.000003256 4 1 -0.000000402 -0.000009049 0.000008028 5 1 0.000017638 -0.000014176 0.000039268 6 6 -0.000056178 -0.000003821 0.000023602 7 6 0.000010657 -0.000013937 -0.000056028 8 1 0.000007364 0.000002967 0.000008421 9 1 -0.000006814 0.000002510 -0.000004199 10 1 -0.000010921 -0.000008466 0.000013714 11 6 -0.000006065 0.000023552 0.000041839 12 6 -0.000001368 0.000035155 0.000000306 13 1 0.000072332 0.000020538 0.000003382 14 1 0.000010763 -0.000013879 -0.000006583 15 1 -0.000018578 0.000004946 -0.000007974 16 1 -0.000051912 -0.000003804 -0.000006501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072332 RMS 0.000024407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060695 RMS 0.000013206 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 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03722 0.00189 0.00738 0.01210 0.01392 Eigenvalues --- 0.01541 0.01647 0.01892 0.02232 0.02398 Eigenvalues --- 0.02459 0.02545 0.02757 0.02817 0.03701 Eigenvalues --- 0.04230 0.04515 0.04764 0.05603 0.07188 Eigenvalues --- 0.07566 0.08101 0.09002 0.09445 0.10279 Eigenvalues --- 0.11564 0.12499 0.13726 0.22995 0.25175 Eigenvalues --- 0.25793 0.27869 0.33985 0.34024 0.34131 Eigenvalues --- 0.34328 0.34511 0.34550 0.46333 0.54708 Eigenvalues --- 0.55583 0.69900 Eigenvectors required to have negative eigenvalues: R15 R7 D23 A12 D5 1 -0.45009 -0.43378 -0.20820 0.20250 0.19689 A24 R16 D26 D44 R8 1 0.19361 -0.17211 -0.16988 -0.16974 -0.16191 RFO step: Lambda0=1.264700251D-08 Lambda=-4.13494083D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102481 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58904 0.00001 0.00000 -0.00008 -0.00008 2.58896 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63493 0.00004 0.00000 0.00018 0.00018 2.63512 R4 5.47722 -0.00002 0.00000 0.00087 0.00087 5.47809 R5 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02360 -0.00003 0.00000 -0.00011 -0.00011 2.02350 R7 4.17516 -0.00001 0.00000 0.00006 0.00006 4.17523 R8 4.69648 0.00000 0.00000 -0.00113 -0.00113 4.69535 R9 4.50827 -0.00001 0.00000 -0.00035 -0.00035 4.50792 R10 2.58897 0.00003 0.00000 -0.00003 -0.00003 2.58894 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 5.48047 -0.00002 0.00000 -0.00208 -0.00208 5.47839 R13 2.03010 0.00001 0.00000 0.00002 0.00002 2.03011 R14 2.02355 -0.00002 0.00000 -0.00004 -0.00004 2.02350 R15 4.17546 -0.00001 0.00000 0.00025 0.00024 4.17570 R16 4.69474 0.00000 0.00000 0.00108 0.00108 4.69582 R17 4.50802 0.00000 0.00000 0.00027 0.00027 4.50828 R18 2.60023 -0.00006 0.00000 -0.00018 -0.00018 2.60005 R19 2.02362 -0.00003 0.00000 -0.00009 -0.00009 2.02353 R20 2.02914 0.00000 0.00000 -0.00002 -0.00002 2.02912 R21 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R22 2.02359 -0.00002 0.00000 -0.00007 -0.00007 2.02351 A1 2.07542 0.00001 0.00000 0.00005 0.00005 2.07548 A2 2.11996 0.00000 0.00000 0.00011 0.00011 2.12007 A3 2.06444 -0.00001 0.00000 -0.00017 -0.00017 2.06427 A4 1.73689 0.00001 0.00000 0.00019 0.00019 1.73707 A5 1.75262 -0.00001 0.00000 0.00058 0.00058 1.75320 A6 2.09378 0.00000 0.00000 -0.00005 -0.00005 2.09373 A7 2.10873 0.00000 0.00000 0.00003 0.00003 2.10876 A8 1.77296 0.00000 0.00000 0.00025 0.00025 1.77321 A9 2.00098 0.00000 0.00000 0.00008 0.00008 2.00106 A10 1.80536 0.00000 0.00000 -0.00021 -0.00021 1.80515 A11 1.52819 0.00001 0.00000 -0.00083 -0.00083 1.52735 A12 1.93360 0.00000 0.00000 -0.00026 -0.00026 1.93334 A13 2.12008 -0.00001 0.00000 0.00001 0.00001 2.12009 A14 2.06437 -0.00001 0.00000 -0.00009 -0.00009 2.06427 A15 1.75400 -0.00003 0.00000 -0.00088 -0.00088 1.75312 A16 2.07540 0.00002 0.00000 0.00006 0.00006 2.07546 A17 1.73738 0.00001 0.00000 -0.00028 -0.00028 1.73710 A18 2.09369 0.00000 0.00000 0.00004 0.00004 2.09373 A19 2.10869 0.00000 0.00000 0.00009 0.00009 2.10879 A20 1.77356 -0.00001 0.00000 -0.00044 -0.00044 1.77312 A21 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A22 1.80506 0.00000 0.00000 0.00013 0.00013 1.80518 A23 1.52637 0.00002 0.00000 0.00101 0.00101 1.52738 A24 1.93310 0.00000 0.00000 0.00015 0.00015 1.93325 A25 1.90489 0.00001 0.00000 -0.00006 -0.00006 1.90484 A26 1.58894 -0.00001 0.00000 -0.00040 -0.00040 1.58854 A27 1.72140 0.00001 0.00000 -0.00087 -0.00087 1.72052 A28 2.05247 0.00001 0.00000 0.00073 0.00073 2.05320 A29 1.30773 0.00000 0.00000 0.00044 0.00044 1.30817 A30 2.09449 -0.00003 0.00000 -0.00050 -0.00050 2.09399 A31 2.08989 0.00000 0.00000 0.00022 0.00022 2.09011 A32 2.00976 0.00003 0.00000 0.00028 0.00028 2.01004 A33 1.90475 0.00001 0.00000 0.00018 0.00018 1.90493 A34 1.58802 0.00000 0.00000 0.00053 0.00053 1.58855 A35 1.71950 0.00002 0.00000 0.00107 0.00107 1.72057 A36 1.30841 0.00000 0.00000 -0.00023 -0.00023 1.30819 A37 2.05405 0.00000 0.00000 -0.00082 -0.00082 2.05323 A38 2.09006 0.00000 0.00000 0.00003 0.00003 2.09009 A39 2.09430 -0.00002 0.00000 -0.00032 -0.00032 2.09398 A40 2.00974 0.00002 0.00000 0.00029 0.00029 2.01003 A41 1.31372 0.00001 0.00000 0.00063 0.00063 1.31435 A42 1.31453 0.00000 0.00000 -0.00015 -0.00015 1.31438 D1 -0.09296 0.00000 0.00000 0.00022 0.00022 -0.09274 D2 -2.79401 0.00000 0.00000 0.00004 0.00004 -2.79397 D3 1.88067 0.00000 0.00000 0.00012 0.00012 1.88078 D4 -3.00002 0.00001 0.00000 0.00026 0.00027 -2.99975 D5 0.58211 0.00001 0.00000 0.00009 0.00009 0.58220 D6 -1.02639 0.00001 0.00000 0.00016 0.00016 -1.02623 D7 -0.00047 0.00000 0.00000 0.00042 0.00042 -0.00005 D8 2.90813 -0.00001 0.00000 0.00031 0.00031 2.90844 D9 1.04189 0.00000 0.00000 0.00122 0.00122 1.04311 D10 -2.90896 0.00001 0.00000 0.00044 0.00044 -2.90852 D11 -0.00036 0.00000 0.00000 0.00033 0.00033 -0.00003 D12 -1.86660 0.00000 0.00000 0.00124 0.00124 -1.86536 D13 -1.04413 0.00000 0.00000 0.00096 0.00096 -1.04317 D14 1.86448 -0.00001 0.00000 0.00085 0.00085 1.86532 D15 -0.00177 0.00000 0.00000 0.00176 0.00176 -0.00001 D16 -3.09111 0.00001 0.00000 -0.00147 -0.00147 -3.09258 D17 1.07522 0.00002 0.00000 -0.00153 -0.00153 1.07369 D18 0.88460 0.00000 0.00000 -0.00226 -0.00226 0.88235 D19 3.01556 -0.00001 0.00000 -0.00196 -0.00196 3.01359 D20 3.06578 -0.00001 0.00000 -0.00229 -0.00229 3.06350 D21 -1.08645 -0.00001 0.00000 -0.00200 -0.00200 -1.08844 D22 2.99973 -0.00001 0.00000 -0.00004 -0.00004 2.99969 D23 -0.58245 -0.00001 0.00000 0.00030 0.00030 -0.58215 D24 1.02609 -0.00001 0.00000 0.00010 0.00010 1.02619 D25 0.09256 0.00000 0.00000 0.00009 0.00009 0.09265 D26 2.79356 0.00000 0.00000 0.00044 0.00044 2.79400 D27 -1.88108 0.00000 0.00000 0.00023 0.00023 -1.88085 D28 -1.07139 -0.00002 0.00000 -0.00228 -0.00228 -1.07367 D29 3.09443 -0.00001 0.00000 -0.00182 -0.00182 3.09262 D30 -0.88012 -0.00001 0.00000 -0.00217 -0.00217 -0.88229 D31 -3.01130 0.00000 0.00000 -0.00223 -0.00223 -3.01354 D32 -3.06135 0.00000 0.00000 -0.00208 -0.00208 -3.06342 D33 1.09066 0.00000 0.00000 -0.00214 -0.00214 1.08852 D34 -0.00254 0.00001 0.00000 0.00251 0.00251 -0.00002 D35 -0.44185 0.00001 0.00000 0.00205 0.00205 -0.43980 D36 -1.79445 0.00000 0.00000 0.00172 0.00172 -1.79273 D37 1.80919 0.00001 0.00000 0.00167 0.00167 1.81086 D38 0.43767 0.00000 0.00000 0.00206 0.00206 0.43973 D39 -0.00164 0.00001 0.00000 0.00159 0.00159 -0.00005 D40 -1.35425 0.00000 0.00000 0.00127 0.00127 -1.35298 D41 2.24939 0.00001 0.00000 0.00121 0.00121 2.25061 D42 -1.81303 0.00000 0.00000 0.00217 0.00217 -1.81086 D43 -2.25235 0.00000 0.00000 0.00170 0.00170 -2.25064 D44 2.67824 -0.00001 0.00000 0.00138 0.00138 2.67962 D45 -0.00131 0.00000 0.00000 0.00132 0.00132 0.00002 D46 1.79052 0.00001 0.00000 0.00209 0.00209 1.79261 D47 1.35121 0.00001 0.00000 0.00162 0.00162 1.35283 D48 -0.00139 0.00000 0.00000 0.00129 0.00129 -0.00009 D49 -2.68093 0.00001 0.00000 0.00124 0.00124 -2.67970 D50 -0.58623 0.00001 0.00000 0.00143 0.00143 -0.58480 D51 1.50513 0.00001 0.00000 0.00037 0.00037 1.50551 D52 -2.07822 0.00000 0.00000 0.00045 0.00045 -2.07776 D53 0.58383 -0.00001 0.00000 0.00096 0.00096 0.58478 D54 -1.50606 -0.00001 0.00000 0.00046 0.00046 -1.50560 D55 2.07731 0.00000 0.00000 0.00047 0.00047 2.07778 Item Value Threshold Converged? Maximum Force 0.000061 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.004315 0.000060 NO RMS Displacement 0.001025 0.000040 NO Predicted change in Energy=-2.004289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233954 -0.171298 0.026473 2 6 0 -1.437508 -0.210412 -1.087570 3 1 0 -1.778125 -0.267889 0.994655 4 1 0 -0.369131 -0.249970 -0.982186 5 1 0 -1.779823 0.187268 -2.020984 6 6 0 -3.620477 -0.287853 -0.065414 7 6 0 -4.246417 -0.446474 -1.273703 8 1 0 -4.176796 -0.469554 0.835685 9 1 0 -5.297809 -0.664285 -1.308788 10 1 0 -3.855665 0.012823 -2.158549 11 6 0 -3.312058 -2.305788 -2.017102 12 6 0 -1.944001 -2.190685 -1.926368 13 1 0 -3.847513 -2.898975 -1.304332 14 1 0 -3.794572 -2.190174 -2.969352 15 1 0 -1.366805 -1.985993 -2.808362 16 1 0 -1.415501 -2.694365 -1.143042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370018 0.000000 3 H 1.074470 2.110683 0.000000 4 H 2.121591 1.074290 2.427650 0.000000 5 H 2.127648 1.070790 3.049794 1.805638 0.000000 6 C 1.394444 2.411670 2.125654 3.378336 2.727270 7 C 2.411678 2.824950 3.357053 3.893192 2.654081 8 H 2.125657 3.357047 2.412377 4.225066 3.786483 9 H 3.378338 3.893182 4.225063 4.956833 3.688983 10 H 2.727301 2.654112 3.786511 3.689011 2.087696 11 C 3.145562 2.961177 3.946728 3.736075 2.926276 12 C 2.824108 2.209434 3.501005 2.671717 2.385491 13 H 3.437272 3.617110 4.060828 4.384079 3.783363 14 H 3.935271 3.607813 4.845058 4.409860 3.257429 15 H 3.475825 2.473625 4.193329 2.709991 2.348109 16 H 2.898880 2.484671 3.254080 2.663801 3.034357 6 7 8 9 10 6 C 0.000000 7 C 1.370009 0.000000 8 H 1.074470 2.110663 0.000000 9 H 2.121585 1.074289 2.427624 0.000000 10 H 2.127659 1.070791 3.049795 1.805644 0.000000 11 C 2.824229 2.209687 3.501131 2.671975 2.385681 12 C 3.145551 2.961310 3.946720 3.736218 2.926398 13 H 2.899038 2.484919 3.254257 2.664060 3.034522 14 H 3.475915 2.473838 4.193439 2.710264 2.348260 15 H 3.935287 3.607973 4.845072 4.410037 3.257598 16 H 3.437224 3.617205 4.060776 4.384178 3.783453 11 12 13 14 15 11 C 0.000000 12 C 1.375885 0.000000 13 H 1.070806 2.124138 0.000000 14 H 1.073763 2.124247 1.810385 0.000000 15 H 2.124234 1.073764 3.041309 2.441651 0.000000 16 H 2.124123 1.070797 2.445928 3.041314 1.810374 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 1.293610 0.697500 -0.290610 2 6 0 0.427575 1.412524 0.494038 3 1 0 1.828925 1.206604 -1.070825 4 1 0 0.356321 2.478454 0.380835 5 1 0 0.123304 1.043800 1.452188 6 6 0 1.293943 -0.696944 -0.290630 7 6 0 0.428308 -1.412426 0.494026 8 1 0 1.829479 -1.205773 -1.070875 9 1 0 0.357528 -2.478378 0.380743 10 1 0 0.123846 -1.043896 1.452192 11 6 0 -1.529630 -0.688229 -0.230362 12 6 0 -1.529838 0.687656 -0.230325 13 1 0 -1.423723 -1.223218 -1.151880 14 1 0 -2.037465 -1.221220 0.551296 15 1 0 -2.037914 1.220431 0.551325 16 1 0 -1.424107 1.222710 -1.151815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454584 3.6240280 2.3545391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5539277377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208567 A.U. after 10 cycles Convg = 0.2747D-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 0.000001820 0.000000309 -0.000000144 2 6 -0.000001479 0.000006510 -0.000000686 3 1 0.000000255 0.000000002 -0.000000100 4 1 0.000000121 -0.000000281 0.000000137 5 1 0.000001730 0.000001257 0.000002238 6 6 -0.000002413 -0.000001129 0.000000036 7 6 0.000002059 -0.000007584 -0.000005656 8 1 0.000001017 0.000000990 0.000000905 9 1 -0.000000260 0.000000710 -0.000000040 10 1 -0.000000217 -0.000003519 0.000002683 11 6 -0.000004011 0.000003954 0.000005582 12 6 -0.000001308 -0.000005160 -0.000000919 13 1 0.000004173 0.000006659 -0.000002582 14 1 0.000000801 0.000000402 -0.000000192 15 1 -0.000000173 0.000000247 -0.000000064 16 1 -0.000002115 -0.000003367 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007584 RMS 0.000002742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004778 RMS 0.000001025 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03702 0.00209 0.00645 0.01220 0.01400 Eigenvalues --- 0.01544 0.01639 0.01903 0.02199 0.02373 Eigenvalues --- 0.02440 0.02535 0.02757 0.02777 0.03350 Eigenvalues --- 0.04291 0.04484 0.04765 0.05726 0.07187 Eigenvalues --- 0.07588 0.08088 0.08983 0.09533 0.10294 Eigenvalues --- 0.11564 0.12526 0.13730 0.23003 0.25185 Eigenvalues --- 0.25856 0.28040 0.33985 0.34024 0.34131 Eigenvalues --- 0.34330 0.34512 0.34551 0.46360 0.54687 Eigenvalues --- 0.55582 0.69901 Eigenvectors required to have negative eigenvalues: R15 R7 D23 A12 D5 1 0.44250 0.44172 0.20616 -0.20194 -0.19942 A24 D26 D44 R16 D43 1 -0.18505 0.17167 0.16776 0.16494 0.16116 RFO step: Lambda0=1.718942350D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58896 0.00000 0.00000 -0.00001 -0.00001 2.58895 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63512 0.00000 0.00000 0.00001 0.00001 2.63513 R4 5.47809 0.00000 0.00000 0.00009 0.00009 5.47818 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02348 R7 4.17523 0.00000 0.00000 0.00011 0.00011 4.17534 R8 4.69535 0.00000 0.00000 0.00016 0.00016 4.69551 R9 4.50792 0.00000 0.00000 0.00008 0.00008 4.50800 R10 2.58894 0.00000 0.00000 0.00000 0.00000 2.58894 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 5.47839 0.00000 0.00000 0.00002 0.00002 5.47841 R13 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R14 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R15 4.17570 0.00000 0.00000 -0.00008 -0.00008 4.17562 R16 4.69582 0.00000 0.00000 -0.00007 -0.00007 4.69574 R17 4.50828 0.00000 0.00000 -0.00008 -0.00008 4.50821 R18 2.60005 0.00000 0.00000 -0.00001 -0.00001 2.60004 R19 2.02353 0.00000 0.00000 -0.00003 -0.00003 2.02350 R20 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R21 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R22 2.02351 0.00000 0.00000 -0.00001 -0.00001 2.02351 A1 2.07548 0.00000 0.00000 0.00000 0.00000 2.07547 A2 2.12007 0.00000 0.00000 0.00002 0.00002 2.12009 A3 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06426 A4 1.73707 0.00000 0.00000 0.00001 0.00001 1.73708 A5 1.75320 0.00000 0.00000 -0.00003 -0.00003 1.75317 A6 2.09373 0.00000 0.00000 -0.00001 -0.00001 2.09372 A7 2.10876 0.00000 0.00000 0.00001 0.00001 2.10877 A8 1.77321 0.00000 0.00000 -0.00002 -0.00002 1.77319 A9 2.00106 0.00000 0.00000 0.00000 0.00000 2.00107 A10 1.80515 0.00000 0.00000 0.00001 0.00001 1.80516 A11 1.52735 0.00000 0.00000 0.00002 0.00002 1.52738 A12 1.93334 0.00000 0.00000 -0.00003 -0.00003 1.93331 A13 2.12009 0.00000 0.00000 -0.00001 -0.00001 2.12008 A14 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06427 A15 1.75312 0.00000 0.00000 0.00001 0.00001 1.75313 A16 2.07546 0.00000 0.00000 0.00001 0.00001 2.07547 A17 1.73710 0.00000 0.00000 0.00002 0.00002 1.73712 A18 2.09373 0.00000 0.00000 0.00000 0.00000 2.09374 A19 2.10879 0.00000 0.00000 -0.00002 -0.00002 2.10877 A20 1.77312 0.00000 0.00000 0.00004 0.00004 1.77315 A21 2.00107 0.00000 0.00000 -0.00001 -0.00001 2.00106 A22 1.80518 0.00000 0.00000 0.00001 0.00001 1.80519 A23 1.52738 0.00000 0.00000 0.00001 0.00001 1.52739 A24 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A25 1.90484 0.00000 0.00000 0.00002 0.00002 1.90486 A26 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A27 1.72052 0.00000 0.00000 0.00003 0.00003 1.72055 A28 2.05320 0.00000 0.00000 0.00001 0.00001 2.05321 A29 1.30817 0.00000 0.00000 -0.00001 -0.00001 1.30816 A30 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A31 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A32 2.01004 0.00000 0.00000 0.00001 0.00001 2.01005 A33 1.90493 0.00000 0.00000 -0.00002 -0.00002 1.90492 A34 1.58855 0.00000 0.00000 -0.00002 -0.00002 1.58853 A35 1.72057 0.00000 0.00000 -0.00001 -0.00001 1.72055 A36 1.30819 0.00000 0.00000 -0.00001 -0.00001 1.30817 A37 2.05323 0.00000 0.00000 0.00002 0.00002 2.05326 A38 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A39 2.09398 0.00000 0.00000 -0.00002 -0.00002 2.09396 A40 2.01003 0.00000 0.00000 0.00002 0.00002 2.01005 A41 1.31435 0.00000 0.00000 -0.00001 -0.00001 1.31434 A42 1.31438 0.00000 0.00000 -0.00001 -0.00001 1.31436 D1 -0.09274 0.00000 0.00000 0.00002 0.00002 -0.09272 D2 -2.79397 0.00000 0.00000 -0.00001 -0.00001 -2.79398 D3 1.88078 0.00000 0.00000 0.00002 0.00002 1.88080 D4 -2.99975 0.00000 0.00000 0.00002 0.00002 -2.99973 D5 0.58220 0.00000 0.00000 -0.00001 -0.00001 0.58220 D6 -1.02623 0.00000 0.00000 0.00001 0.00001 -1.02622 D7 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D8 2.90844 0.00000 0.00000 0.00001 0.00001 2.90845 D9 1.04311 0.00000 0.00000 -0.00002 -0.00002 1.04309 D10 -2.90852 0.00000 0.00000 0.00002 0.00002 -2.90850 D11 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D12 -1.86536 0.00000 0.00000 -0.00002 -0.00002 -1.86538 D13 -1.04317 0.00000 0.00000 0.00001 0.00001 -1.04316 D14 1.86532 0.00000 0.00000 0.00000 0.00000 1.86532 D15 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D16 -3.09258 0.00000 0.00000 0.00003 0.00003 -3.09255 D17 1.07369 0.00000 0.00000 0.00005 0.00005 1.07374 D18 0.88235 0.00000 0.00000 0.00002 0.00002 0.88236 D19 3.01359 0.00000 0.00000 0.00001 0.00001 3.01360 D20 3.06350 0.00000 0.00000 0.00000 0.00000 3.06350 D21 -1.08844 0.00000 0.00000 -0.00001 -0.00001 -1.08845 D22 2.99969 0.00000 0.00000 0.00003 0.00003 2.99972 D23 -0.58215 0.00000 0.00000 -0.00003 -0.00003 -0.58218 D24 1.02619 0.00000 0.00000 -0.00001 -0.00001 1.02618 D25 0.09265 0.00000 0.00000 0.00004 0.00004 0.09269 D26 2.79400 0.00000 0.00000 -0.00002 -0.00002 2.79398 D27 -1.88085 0.00000 0.00000 0.00000 0.00000 -1.88085 D28 -1.07367 0.00000 0.00000 0.00001 0.00001 -1.07366 D29 3.09262 0.00000 0.00000 0.00001 0.00001 3.09263 D30 -0.88229 0.00000 0.00000 0.00004 0.00004 -0.88226 D31 -3.01354 0.00000 0.00000 0.00003 0.00003 -3.01351 D32 -3.06342 0.00000 0.00000 0.00001 0.00001 -3.06341 D33 1.08852 0.00000 0.00000 0.00001 0.00001 1.08853 D34 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D35 -0.43980 0.00000 0.00000 -0.00002 -0.00002 -0.43982 D36 -1.79273 0.00000 0.00000 0.00000 0.00000 -1.79273 D37 1.81086 0.00000 0.00000 -0.00001 -0.00001 1.81084 D38 0.43973 0.00000 0.00000 -0.00002 -0.00002 0.43970 D39 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D40 -1.35298 0.00000 0.00000 0.00001 0.00001 -1.35297 D41 2.25061 0.00000 0.00000 0.00000 0.00000 2.25060 D42 -1.81086 0.00000 0.00000 -0.00005 -0.00005 -1.81091 D43 -2.25064 0.00000 0.00000 -0.00003 -0.00003 -2.25067 D44 2.67962 0.00000 0.00000 -0.00001 -0.00001 2.67961 D45 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D46 1.79261 0.00000 0.00000 -0.00002 -0.00002 1.79259 D47 1.35283 0.00000 0.00000 0.00000 0.00000 1.35283 D48 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00008 D49 -2.67970 0.00000 0.00000 0.00000 0.00000 -2.67969 D50 -0.58480 0.00000 0.00000 0.00000 0.00000 -0.58480 D51 1.50551 0.00000 0.00000 0.00002 0.00002 1.50553 D52 -2.07776 0.00000 0.00000 0.00000 0.00000 -2.07777 D53 0.58478 0.00000 0.00000 -0.00002 -0.00002 0.58477 D54 -1.50560 0.00000 0.00000 -0.00001 -0.00001 -1.50560 D55 2.07778 0.00000 0.00000 -0.00002 -0.00002 2.07776 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000097 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-1.171924D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233950 -0.171276 0.026467 2 6 0 -1.437496 -0.210377 -1.087567 3 1 0 -1.778122 -0.267856 0.994651 4 1 0 -0.369121 -0.249937 -0.982167 5 1 0 -1.779799 0.187283 -2.020985 6 6 0 -3.620477 -0.287853 -0.065410 7 6 0 -4.246412 -0.446511 -1.273698 8 1 0 -4.176781 -0.469550 0.835700 9 1 0 -5.297806 -0.664314 -1.308787 10 1 0 -3.855666 0.012796 -2.158536 11 6 0 -3.312069 -2.305777 -2.017113 12 6 0 -1.944015 -2.190709 -1.926371 13 1 0 -3.847512 -2.898972 -1.304363 14 1 0 -3.794574 -2.190144 -2.969364 15 1 0 -1.366806 -1.986011 -2.808355 16 1 0 -1.415550 -2.694417 -1.143043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370014 0.000000 3 H 1.074470 2.110678 0.000000 4 H 2.121584 1.074291 2.427636 0.000000 5 H 2.127646 1.070782 3.049789 1.805635 0.000000 6 C 1.394450 2.411683 2.125653 3.378343 2.727293 7 C 2.411677 2.824962 3.357049 3.893201 2.654112 8 H 2.125657 3.357053 2.412366 4.225061 3.786502 9 H 3.378343 3.893197 4.225065 4.956846 3.689012 10 H 2.727285 2.654115 3.786494 3.689020 2.087724 11 C 3.145577 2.961212 3.946750 3.736112 2.926297 12 C 2.824137 2.209495 3.501036 2.671780 2.385532 13 H 3.437299 3.617143 4.060863 4.384108 3.783379 14 H 3.935274 3.607832 4.845068 4.409885 3.257438 15 H 3.475834 2.473658 4.193339 2.710035 2.348132 16 H 2.898927 2.484756 3.254135 2.663902 3.034412 6 7 8 9 10 6 C 0.000000 7 C 1.370010 0.000000 8 H 1.074470 2.110673 0.000000 9 H 2.121589 1.074289 2.427644 0.000000 10 H 2.127647 1.070786 3.049790 1.805635 0.000000 11 C 2.824230 2.209645 3.501142 2.671943 2.385641 12 C 3.145562 2.961290 3.946729 3.736202 2.926388 13 H 2.899050 2.484880 3.254287 2.664033 3.034481 14 H 3.475913 2.473802 4.193452 2.710236 2.348217 15 H 3.935292 3.607958 4.845075 4.410028 3.257594 16 H 3.437230 3.617172 4.060771 4.384142 3.783437 11 12 13 14 15 11 C 0.000000 12 C 1.375880 0.000000 13 H 1.070791 2.124108 0.000000 14 H 1.073762 2.124242 1.810379 0.000000 15 H 2.124232 1.073763 3.041282 2.441649 0.000000 16 H 2.124105 1.070794 2.445876 3.041298 1.810381 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 1.293682 0.697389 -0.290604 2 6 0 0.427726 1.412508 0.494039 3 1 0 1.829049 1.206436 -1.070822 4 1 0 0.356575 2.478443 0.380809 5 1 0 0.123407 1.043833 1.452184 6 6 0 1.293884 -0.697061 -0.290629 7 6 0 0.428161 -1.412454 0.494013 8 1 0 1.829382 -1.205930 -1.070872 9 1 0 0.357291 -2.478403 0.380753 10 1 0 0.123748 -1.043891 1.452177 11 6 0 -1.529689 -0.688108 -0.230335 12 6 0 -1.529796 0.687772 -0.230346 13 1 0 -1.423852 -1.223109 -1.151837 14 1 0 -2.037558 -1.221035 0.551345 15 1 0 -2.037813 1.220615 0.551296 16 1 0 -1.424036 1.222767 -1.151863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454549 3.6240007 2.3545205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5536524071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208569 A.U. after 6 cycles Convg = 0.8946D-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 -0.000000759 -0.000000597 0.000001108 2 6 0.000000725 0.000002369 0.000005532 3 1 0.000000560 0.000000106 -0.000000265 4 1 -0.000000169 -0.000000011 -0.000000477 5 1 -0.000001025 0.000001925 -0.000002998 6 6 0.000001167 -0.000002208 -0.000001935 7 6 -0.000000333 -0.000001533 -0.000000918 8 1 0.000000139 0.000000627 0.000000184 9 1 -0.000000042 -0.000000884 0.000000609 10 1 0.000001347 -0.000002102 -0.000000840 11 6 0.000000648 0.000005149 -0.000001288 12 6 -0.000001320 -0.000003171 -0.000004196 13 1 -0.000003502 0.000000719 0.000003989 14 1 0.000000115 0.000000482 -0.000000098 15 1 0.000000800 0.000000363 0.000000628 16 1 0.000001649 -0.000001234 0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005532 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004085 RMS 0.000000731 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 12 13 14 15 16 17 18 19 20 21 22 23 24 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 --- -0.03701 0.00232 0.00573 0.01049 0.01374 Eigenvalues --- 0.01503 0.01634 0.01684 0.01941 0.02403 Eigenvalues --- 0.02464 0.02513 0.02643 0.02775 0.02963 Eigenvalues --- 0.04307 0.04471 0.04791 0.05858 0.07190 Eigenvalues --- 0.07612 0.08068 0.08950 0.09620 0.10309 Eigenvalues --- 0.11565 0.12553 0.13746 0.23039 0.25192 Eigenvalues --- 0.25907 0.28492 0.33986 0.34024 0.34131 Eigenvalues --- 0.34333 0.34512 0.34551 0.46380 0.54673 Eigenvalues --- 0.55588 0.69901 Eigenvectors required to have negative eigenvalues: R7 R15 D23 A12 D5 1 -0.45036 -0.43498 -0.20580 0.20298 0.19996 A24 D26 R8 D44 R16 1 0.18348 -0.17322 -0.17169 -0.16622 -0.16373 RFO step: Lambda0=3.869921744D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63513 0.00000 0.00000 0.00000 0.00000 2.63512 R4 5.47818 0.00000 0.00000 0.00011 0.00011 5.47828 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02348 0.00000 0.00000 0.00002 0.00002 2.02350 R7 4.17534 0.00000 0.00000 0.00015 0.00015 4.17549 R8 4.69551 0.00000 0.00000 0.00018 0.00018 4.69568 R9 4.50800 0.00000 0.00000 0.00011 0.00011 4.50811 R10 2.58894 0.00000 0.00000 0.00000 0.00000 2.58895 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 5.47841 0.00000 0.00000 -0.00003 -0.00003 5.47839 R13 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R14 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R15 4.17562 0.00000 0.00000 -0.00017 -0.00017 4.17546 R16 4.69574 0.00000 0.00000 -0.00013 -0.00013 4.69562 R17 4.50821 0.00000 0.00000 -0.00015 -0.00015 4.50805 R18 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R19 2.02350 0.00000 0.00000 0.00003 0.00003 2.02353 R20 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R21 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R22 2.02351 0.00000 0.00000 0.00001 0.00001 2.02352 A1 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A2 2.12009 0.00000 0.00000 0.00000 0.00000 2.12008 A3 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A4 1.73708 0.00000 0.00000 0.00002 0.00002 1.73710 A5 1.75317 0.00000 0.00000 -0.00004 -0.00004 1.75313 A6 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A7 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A8 1.77319 0.00000 0.00000 -0.00003 -0.00003 1.77316 A9 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A10 1.80516 0.00000 0.00000 0.00001 0.00001 1.80517 A11 1.52738 0.00000 0.00000 0.00002 0.00002 1.52740 A12 1.93331 0.00000 0.00000 -0.00003 -0.00003 1.93328 A13 2.12008 0.00000 0.00000 0.00000 0.00000 2.12009 A14 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A15 1.75313 0.00000 0.00000 0.00005 0.00005 1.75318 A16 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A17 1.73712 0.00000 0.00000 -0.00001 -0.00001 1.73711 A18 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09372 A19 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A20 1.77315 0.00000 0.00000 0.00003 0.00003 1.77319 A21 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 A22 1.80519 0.00000 0.00000 -0.00003 -0.00003 1.80516 A23 1.52739 0.00000 0.00000 -0.00006 -0.00006 1.52733 A24 1.93325 0.00000 0.00000 0.00001 0.00001 1.93326 A25 1.90486 0.00000 0.00000 0.00003 0.00003 1.90489 A26 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A27 1.72055 0.00000 0.00000 0.00004 0.00004 1.72059 A28 2.05321 0.00000 0.00000 0.00002 0.00002 2.05323 A29 1.30816 0.00000 0.00000 -0.00003 -0.00003 1.30813 A30 2.09397 0.00000 0.00000 0.00001 0.00001 2.09398 A31 2.09011 0.00000 0.00000 -0.00002 -0.00002 2.09010 A32 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01004 A33 1.90492 0.00000 0.00000 -0.00003 -0.00003 1.90488 A34 1.58853 0.00000 0.00000 -0.00004 -0.00004 1.58850 A35 1.72055 0.00000 0.00000 -0.00003 -0.00003 1.72052 A36 1.30817 0.00000 0.00000 -0.00003 -0.00003 1.30815 A37 2.05326 0.00000 0.00000 0.00001 0.00001 2.05327 A38 2.09009 0.00000 0.00000 0.00001 0.00001 2.09010 A39 2.09396 0.00000 0.00000 0.00001 0.00001 2.09398 A40 2.01005 0.00000 0.00000 0.00000 0.00000 2.01004 A41 1.31434 0.00000 0.00000 -0.00003 -0.00003 1.31431 A42 1.31436 0.00000 0.00000 -0.00002 -0.00002 1.31435 D1 -0.09272 0.00000 0.00000 0.00004 0.00004 -0.09268 D2 -2.79398 0.00000 0.00000 0.00000 0.00000 -2.79398 D3 1.88080 0.00000 0.00000 0.00004 0.00004 1.88083 D4 -2.99973 0.00000 0.00000 0.00002 0.00002 -2.99971 D5 0.58220 0.00000 0.00000 -0.00002 -0.00002 0.58218 D6 -1.02622 0.00000 0.00000 0.00002 0.00002 -1.02620 D7 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D8 2.90845 0.00000 0.00000 0.00002 0.00002 2.90848 D9 1.04309 0.00000 0.00000 0.00000 0.00000 1.04309 D10 -2.90850 0.00000 0.00000 0.00000 0.00000 -2.90850 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 -1.86538 0.00000 0.00000 -0.00002 -0.00002 -1.86540 D13 -1.04316 0.00000 0.00000 0.00001 0.00001 -1.04316 D14 1.86532 0.00000 0.00000 0.00001 0.00001 1.86533 D15 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D16 -3.09255 0.00000 0.00000 0.00001 0.00001 -3.09254 D17 1.07374 0.00000 0.00000 0.00001 0.00001 1.07375 D18 0.88236 0.00000 0.00000 0.00002 0.00002 0.88238 D19 3.01360 0.00000 0.00000 0.00000 0.00000 3.01360 D20 3.06350 0.00000 0.00000 0.00002 0.00002 3.06351 D21 -1.08845 0.00000 0.00000 0.00000 0.00000 -1.08845 D22 2.99972 0.00000 0.00000 -0.00001 -0.00001 2.99970 D23 -0.58218 0.00000 0.00000 -0.00001 -0.00001 -0.58218 D24 1.02618 0.00000 0.00000 0.00001 0.00001 1.02619 D25 0.09269 0.00000 0.00000 -0.00002 -0.00002 0.09267 D26 2.79398 0.00000 0.00000 -0.00001 -0.00001 2.79397 D27 -1.88085 0.00000 0.00000 0.00001 0.00001 -1.88084 D28 -1.07366 0.00000 0.00000 0.00002 0.00002 -1.07364 D29 3.09263 0.00000 0.00000 0.00001 0.00001 3.09263 D30 -0.88226 0.00000 0.00000 0.00002 0.00002 -0.88224 D31 -3.01351 0.00000 0.00000 0.00003 0.00003 -3.01348 D32 -3.06341 0.00000 0.00000 0.00004 0.00004 -3.06337 D33 1.08853 0.00000 0.00000 0.00005 0.00005 1.08857 D34 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D35 -0.43982 0.00000 0.00000 -0.00001 -0.00001 -0.43983 D36 -1.79273 0.00000 0.00000 0.00004 0.00004 -1.79269 D37 1.81084 0.00000 0.00000 -0.00001 -0.00001 1.81083 D38 0.43970 0.00000 0.00000 0.00000 0.00000 0.43971 D39 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D40 -1.35297 0.00000 0.00000 0.00007 0.00007 -1.35290 D41 2.25060 0.00000 0.00000 0.00001 0.00001 2.25062 D42 -1.81091 0.00000 0.00000 -0.00006 -0.00006 -1.81097 D43 -2.25067 0.00000 0.00000 -0.00004 -0.00004 -2.25072 D44 2.67961 0.00000 0.00000 0.00001 0.00001 2.67961 D45 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D46 1.79259 0.00000 0.00000 -0.00001 -0.00001 1.79258 D47 1.35283 0.00000 0.00000 0.00000 0.00000 1.35283 D48 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00002 D49 -2.67969 0.00000 0.00000 0.00000 0.00000 -2.67969 D50 -0.58480 0.00000 0.00000 -0.00004 -0.00004 -0.58484 D51 1.50553 0.00000 0.00000 0.00004 0.00004 1.50557 D52 -2.07777 0.00000 0.00000 -0.00001 -0.00001 -2.07778 D53 0.58477 0.00000 0.00000 -0.00001 -0.00001 0.58476 D54 -1.50560 0.00000 0.00000 0.00002 0.00002 -1.50559 D55 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-9.503556D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233940 -0.171259 0.026474 2 6 0 -1.437478 -0.210337 -1.087552 3 1 0 -1.778114 -0.267819 0.994660 4 1 0 -0.369104 -0.249893 -0.982154 5 1 0 -1.779790 0.187310 -2.020983 6 6 0 -3.620462 -0.287865 -0.065416 7 6 0 -4.246386 -0.446552 -1.273707 8 1 0 -4.176772 -0.469556 0.835691 9 1 0 -5.297775 -0.664388 -1.308783 10 1 0 -3.855652 0.012753 -2.158556 11 6 0 -3.312097 -2.305745 -2.017108 12 6 0 -1.944035 -2.190739 -1.926372 13 1 0 -3.847574 -2.898960 -1.304374 14 1 0 -3.794586 -2.190087 -2.969366 15 1 0 -1.366818 -1.986018 -2.808345 16 1 0 -1.415573 -2.694470 -1.143048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 H 1.074470 2.110674 0.000000 4 H 2.121587 1.074290 2.427638 0.000000 5 H 2.127652 1.070791 3.049795 1.805643 0.000000 6 C 1.394447 2.411678 2.125655 3.378340 2.727290 7 C 2.411679 2.824963 3.357052 3.893199 2.654111 8 H 2.125655 3.357051 2.412370 4.225063 3.786500 9 H 3.378338 3.893198 4.225060 4.956843 3.689016 10 H 2.727299 2.654125 3.786509 3.689027 2.087726 11 C 3.145581 2.961251 3.946770 3.736157 2.926312 12 C 2.824173 2.209572 3.501083 2.671861 2.385591 13 H 3.437342 3.617218 4.060927 4.384192 3.783427 14 H 3.935269 3.607851 4.845078 4.409909 3.257431 15 H 3.475838 2.473694 4.193354 2.710081 2.348156 16 H 2.898983 2.484849 3.254208 2.664008 3.034482 6 7 8 9 10 6 C 0.000000 7 C 1.370011 0.000000 8 H 1.074470 2.110671 0.000000 9 H 2.121582 1.074291 2.427628 0.000000 10 H 2.127656 1.070791 3.049796 1.805645 0.000000 11 C 2.824187 2.209557 3.501102 2.671834 2.385560 12 C 3.145552 2.961247 3.946717 3.736139 2.926357 13 H 2.899037 2.484813 3.254267 2.663910 3.034430 14 H 3.475874 2.473722 4.193418 2.710142 2.348116 15 H 3.935263 3.607906 4.845049 4.409968 3.257546 16 H 3.437234 3.617141 4.060772 4.384084 3.783424 11 12 13 14 15 11 C 0.000000 12 C 1.375883 0.000000 13 H 1.070808 2.124128 0.000000 14 H 1.073763 2.124235 1.810389 0.000000 15 H 2.124239 1.073763 3.041306 2.441645 0.000000 16 H 2.124121 1.070801 2.445909 3.041306 1.810385 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 1.293810 0.697183 -0.290606 2 6 0 0.427992 1.412465 0.494037 3 1 0 1.829277 1.206133 -1.070818 4 1 0 0.357016 2.478409 0.380797 5 1 0 0.123595 1.043842 1.452187 6 6 0 1.293755 -0.697264 -0.290623 7 6 0 0.427892 -1.412498 0.494011 8 1 0 1.829173 -1.206237 -1.070853 9 1 0 0.356832 -2.478434 0.380733 10 1 0 0.123531 -1.043884 1.452177 11 6 0 -1.529772 -0.687890 -0.230307 12 6 0 -1.529705 0.687993 -0.230374 13 1 0 -1.424044 -1.222956 -1.151804 14 1 0 -2.037716 -1.220705 0.551401 15 1 0 -2.037613 1.220940 0.551267 16 1 0 -1.423876 1.222954 -1.151911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454535 3.6240112 2.3545230 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5536334226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208569 A.U. after 7 cycles Convg = 0.6162D-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 0.000000655 -0.000000195 -0.000000105 2 6 -0.000001666 -0.000000439 -0.000001544 3 1 -0.000000062 -0.000000472 -0.000000010 4 1 0.000000100 0.000000488 -0.000000176 5 1 0.000001127 -0.000001699 0.000002500 6 6 -0.000000305 0.000000445 0.000000617 7 6 -0.000000085 -0.000000769 -0.000003200 8 1 0.000000327 0.000000028 0.000000182 9 1 0.000000373 0.000001210 -0.000000777 10 1 -0.000001255 -0.000000660 0.000003316 11 6 -0.000002512 -0.000005913 0.000004721 12 6 0.000000451 0.000000350 0.000000294 13 1 0.000004500 0.000006377 -0.000004518 14 1 -0.000000087 -0.000000573 0.000000302 15 1 0.000000042 -0.000000871 -0.000000043 16 1 -0.000001601 0.000002692 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000002053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007015 RMS 0.000000890 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 12 13 14 15 16 17 18 19 20 21 22 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 --- -0.03704 0.00195 0.00682 0.00884 0.01331 Eigenvalues --- 0.01461 0.01551 0.01641 0.01938 0.02407 Eigenvalues --- 0.02454 0.02511 0.02558 0.02765 0.02952 Eigenvalues --- 0.04304 0.04479 0.04798 0.05844 0.07184 Eigenvalues --- 0.07609 0.08051 0.08935 0.09637 0.10316 Eigenvalues --- 0.11567 0.12568 0.13746 0.23035 0.25190 Eigenvalues --- 0.25956 0.28761 0.33986 0.34024 0.34131 Eigenvalues --- 0.34336 0.34513 0.34552 0.46373 0.54653 Eigenvalues --- 0.55572 0.69897 Eigenvectors required to have negative eigenvalues: R7 R15 D23 A12 D5 1 0.45773 0.42854 0.20452 -0.20413 -0.20023 R8 A24 D26 D44 R16 1 0.18383 -0.18269 0.17362 0.16499 0.16216 RFO step: Lambda0=3.559635225D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R4 5.47828 0.00000 0.00000 -0.00005 -0.00005 5.47824 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R7 4.17549 0.00000 0.00000 -0.00002 -0.00002 4.17546 R8 4.69568 0.00000 0.00000 -0.00010 -0.00010 4.69558 R9 4.50811 0.00000 0.00000 -0.00002 -0.00002 4.50809 R10 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 5.47839 0.00000 0.00000 -0.00013 -0.00013 5.47826 R13 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R14 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R15 4.17546 0.00000 0.00000 0.00001 0.00001 4.17547 R16 4.69562 0.00000 0.00000 -0.00003 -0.00003 4.69559 R17 4.50805 0.00000 0.00000 0.00003 0.00003 4.50808 R18 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R19 2.02353 -0.00001 0.00000 -0.00002 -0.00002 2.02351 R20 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R21 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R22 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 A1 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A2 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A3 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A4 1.73710 0.00000 0.00000 0.00000 0.00000 1.73710 A5 1.75313 0.00000 0.00000 0.00003 0.00003 1.75315 A6 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A7 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A8 1.77316 0.00000 0.00000 0.00001 0.00001 1.77316 A9 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A10 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A11 1.52740 0.00000 0.00000 -0.00002 -0.00002 1.52738 A12 1.93328 0.00000 0.00000 0.00001 0.00001 1.93329 A13 2.12009 0.00000 0.00000 0.00000 0.00000 2.12008 A14 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A15 1.75318 0.00000 0.00000 -0.00003 -0.00003 1.75315 A16 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A17 1.73711 0.00000 0.00000 -0.00001 -0.00001 1.73710 A18 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A19 2.10878 0.00000 0.00000 -0.00001 -0.00001 2.10878 A20 1.77319 0.00000 0.00000 -0.00002 -0.00002 1.77317 A21 2.00107 0.00000 0.00000 -0.00001 -0.00001 2.00106 A22 1.80516 0.00000 0.00000 0.00002 0.00002 1.80517 A23 1.52733 0.00000 0.00000 0.00005 0.00005 1.52738 A24 1.93326 0.00000 0.00000 0.00002 0.00002 1.93328 A25 1.90489 0.00000 0.00000 -0.00001 -0.00001 1.90489 A26 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A27 1.72059 0.00000 0.00000 -0.00004 -0.00004 1.72055 A28 2.05323 0.00000 0.00000 -0.00001 -0.00001 2.05322 A29 1.30813 0.00000 0.00000 0.00003 0.00003 1.30817 A30 2.09398 0.00000 0.00000 0.00000 0.00000 2.09397 A31 2.09010 0.00000 0.00000 0.00001 0.00001 2.09010 A32 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A33 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A34 1.58850 0.00000 0.00000 0.00004 0.00004 1.58854 A35 1.72052 0.00000 0.00000 0.00003 0.00003 1.72055 A36 1.30815 0.00000 0.00000 0.00002 0.00002 1.30817 A37 2.05327 0.00000 0.00000 -0.00005 -0.00005 2.05322 A38 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A39 2.09398 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A41 1.31431 0.00000 0.00000 0.00005 0.00005 1.31436 A42 1.31435 0.00000 0.00000 0.00002 0.00002 1.31437 D1 -0.09268 0.00000 0.00000 -0.00001 -0.00001 -0.09269 D2 -2.79398 0.00000 0.00000 0.00000 0.00000 -2.79397 D3 1.88083 0.00000 0.00000 -0.00001 -0.00001 1.88083 D4 -2.99971 0.00000 0.00000 -0.00001 -0.00001 -2.99972 D5 0.58218 0.00000 0.00000 0.00000 0.00000 0.58218 D6 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90848 0.00000 0.00000 0.00001 0.00001 2.90849 D9 1.04309 0.00000 0.00000 0.00004 0.00004 1.04313 D10 -2.90850 0.00000 0.00000 0.00001 0.00001 -2.90848 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -1.86540 0.00000 0.00000 0.00004 0.00004 -1.86536 D13 -1.04316 0.00000 0.00000 0.00002 0.00002 -1.04313 D14 1.86533 0.00000 0.00000 0.00002 0.00002 1.86535 D15 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D16 -3.09254 0.00000 0.00000 -0.00005 -0.00005 -3.09259 D17 1.07375 0.00000 0.00000 -0.00006 -0.00006 1.07370 D18 0.88238 0.00000 0.00000 -0.00006 -0.00006 0.88232 D19 3.01360 0.00000 0.00000 -0.00004 -0.00004 3.01356 D20 3.06351 0.00000 0.00000 -0.00006 -0.00006 3.06346 D21 -1.08845 0.00000 0.00000 -0.00004 -0.00004 -1.08848 D22 2.99970 0.00000 0.00000 0.00002 0.00002 2.99972 D23 -0.58218 0.00000 0.00000 0.00000 0.00000 -0.58218 D24 1.02619 0.00000 0.00000 0.00001 0.00001 1.02620 D25 0.09267 0.00000 0.00000 0.00002 0.00002 0.09269 D26 2.79397 0.00000 0.00000 0.00001 0.00001 2.79398 D27 -1.88084 0.00000 0.00000 0.00001 0.00001 -1.88083 D28 -1.07364 0.00000 0.00000 -0.00006 -0.00006 -1.07369 D29 3.09263 0.00000 0.00000 -0.00004 -0.00004 3.09259 D30 -0.88224 0.00000 0.00000 -0.00007 -0.00007 -0.88231 D31 -3.01348 0.00000 0.00000 -0.00008 -0.00008 -3.01355 D32 -3.06337 0.00000 0.00000 -0.00008 -0.00008 -3.06345 D33 1.08857 0.00000 0.00000 -0.00009 -0.00009 1.08849 D34 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D35 -0.43983 0.00000 0.00000 0.00006 0.00006 -0.43977 D36 -1.79269 0.00000 0.00000 0.00002 0.00002 -1.79266 D37 1.81083 0.00000 0.00000 0.00003 0.00003 1.81086 D38 0.43971 0.00000 0.00000 0.00006 0.00006 0.43976 D39 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D40 -1.35290 0.00000 0.00000 0.00000 0.00000 -1.35290 D41 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 D42 -1.81097 0.00000 0.00000 0.00010 0.00010 -1.81087 D43 -2.25072 0.00000 0.00000 0.00009 0.00009 -2.25063 D44 2.67961 0.00000 0.00000 0.00004 0.00004 2.67966 D45 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D46 1.79258 0.00000 0.00000 0.00007 0.00007 1.79266 D47 1.35283 0.00000 0.00000 0.00006 0.00006 1.35289 D48 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D49 -2.67969 0.00000 0.00000 0.00002 0.00002 -2.67967 D50 -0.58484 0.00000 0.00000 0.00005 0.00005 -0.58479 D51 1.50557 0.00000 0.00000 -0.00001 -0.00001 1.50556 D52 -2.07778 0.00000 0.00000 0.00001 0.00001 -2.07777 D53 0.58476 0.00000 0.00000 0.00003 0.00003 0.58478 D54 -1.50559 0.00000 0.00000 0.00003 0.00003 -1.50556 D55 2.07773 0.00000 0.00000 0.00003 0.00003 2.07776 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-4.861599D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233949 -0.171279 0.026480 2 6 0 -1.437480 -0.210348 -1.087541 3 1 0 -1.778133 -0.267861 0.994668 4 1 0 -0.369106 -0.249910 -0.982136 5 1 0 -1.779778 0.187319 -2.020963 6 6 0 -3.620473 -0.287868 -0.065424 7 6 0 -4.246383 -0.446542 -1.273724 8 1 0 -4.176794 -0.469557 0.835677 9 1 0 -5.297776 -0.664349 -1.308824 10 1 0 -3.855625 0.012761 -2.158560 11 6 0 -3.312093 -2.305758 -2.017084 12 6 0 -1.944032 -2.190720 -1.926399 13 1 0 -3.847528 -2.898931 -1.304300 14 1 0 -3.794625 -2.190151 -2.969326 15 1 0 -1.366849 -1.986006 -2.808396 16 1 0 -1.415534 -2.694425 -1.143087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 H 1.074470 2.110674 0.000000 4 H 2.121587 1.074290 2.427639 0.000000 5 H 2.127648 1.070787 3.049791 1.805638 0.000000 6 C 1.394448 2.411678 2.125655 3.378341 2.727287 7 C 2.411678 2.824958 3.357051 3.893195 2.654107 8 H 2.125656 3.357052 2.412371 4.225065 3.786497 9 H 3.378341 3.893195 4.225064 4.956841 3.689009 10 H 2.727288 2.654107 3.786498 3.689009 2.087713 11 C 3.145560 2.961245 3.946734 3.736149 2.926335 12 C 2.824169 2.209560 3.501078 2.671848 2.385580 13 H 3.437252 3.617154 4.060811 4.384122 3.783402 14 H 3.935277 3.607890 4.845068 4.409948 3.257508 15 H 3.475862 2.473721 4.193384 2.710120 2.348170 16 H 2.898958 2.484795 3.254180 2.663939 3.034433 6 7 8 9 10 6 C 0.000000 7 C 1.370012 0.000000 8 H 1.074470 2.110674 0.000000 9 H 2.121586 1.074290 2.427638 0.000000 10 H 2.127649 1.070786 3.049792 1.805637 0.000000 11 C 2.824174 2.209562 3.501083 2.671852 2.385576 12 C 3.145557 2.961243 3.946732 3.736148 2.926331 13 H 2.898969 2.484800 3.254193 2.663943 3.034431 14 H 3.475868 2.473726 4.193392 2.710129 2.348165 15 H 3.935275 3.607891 4.845067 4.409952 3.257508 16 H 3.437242 3.617146 4.060800 4.384116 3.783395 11 12 13 14 15 11 C 0.000000 12 C 1.375881 0.000000 13 H 1.070796 2.124116 0.000000 14 H 1.073763 2.124239 1.810381 0.000000 15 H 2.124239 1.073763 3.041300 2.441652 0.000000 16 H 2.124116 1.070796 2.445896 3.041301 1.810381 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 1.293779 0.697221 -0.290616 2 6 0 0.427943 1.412478 0.494029 3 1 0 1.829217 1.206182 -1.070841 4 1 0 0.356930 2.478420 0.380783 5 1 0 0.123574 1.043855 1.452183 6 6 0 1.293777 -0.697227 -0.290617 7 6 0 0.427937 -1.412480 0.494027 8 1 0 1.829213 -1.206189 -1.070841 9 1 0 0.356921 -2.478422 0.380782 10 1 0 0.123564 -1.043857 1.452181 11 6 0 -1.529739 -0.687937 -0.230341 12 6 0 -1.529732 0.687944 -0.230344 13 1 0 -1.423928 -1.222947 -1.151848 14 1 0 -2.037688 -1.220819 0.551318 15 1 0 -2.037678 1.220834 0.551311 16 1 0 -1.423911 1.222949 -1.151852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454575 3.6240278 2.3545336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5539625447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208569 A.U. after 6 cycles Convg = 0.3875D-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 -0.000000563 0.000000061 0.000000745 2 6 -0.000000088 -0.000000200 -0.000000450 3 1 -0.000000058 -0.000000034 0.000000042 4 1 0.000000050 0.000000063 0.000000069 5 1 0.000000009 -0.000000271 -0.000000196 6 6 0.000000580 -0.000000080 0.000000325 7 6 -0.000000256 -0.000000375 -0.000000510 8 1 0.000000131 0.000000041 0.000000077 9 1 -0.000000065 -0.000000006 0.000000024 10 1 0.000000142 0.000000013 -0.000000059 11 6 -0.000000518 0.000000353 -0.000000035 12 6 0.000000697 0.000000374 -0.000000052 13 1 0.000000064 0.000000278 0.000000236 14 1 0.000000069 -0.000000090 -0.000000059 15 1 0.000000010 -0.000000117 -0.000000095 16 1 -0.000000205 -0.000000009 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000745 RMS 0.000000269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000562 RMS 0.000000111 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 --- -0.03701 0.00141 0.00724 0.00946 0.01326 Eigenvalues --- 0.01449 0.01537 0.01640 0.01949 0.02426 Eigenvalues --- 0.02454 0.02492 0.02535 0.02761 0.02973 Eigenvalues --- 0.04299 0.04471 0.04806 0.05862 0.07185 Eigenvalues --- 0.07616 0.08041 0.08935 0.09663 0.10323 Eigenvalues --- 0.11566 0.12581 0.13749 0.23042 0.25195 Eigenvalues --- 0.25980 0.29036 0.33986 0.34025 0.34131 Eigenvalues --- 0.34338 0.34513 0.34552 0.46379 0.54647 Eigenvalues --- 0.55566 0.69893 Eigenvectors required to have negative eigenvalues: R7 R15 D23 A12 D5 1 0.45097 0.43579 0.20498 -0.20135 -0.19955 A24 R8 D26 R16 D44 1 -0.18456 0.18258 0.17496 0.16899 0.16207 RFO step: Lambda0=1.992038479D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R4 5.47824 0.00000 0.00000 0.00000 0.00000 5.47824 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R7 4.17546 0.00000 0.00000 0.00000 0.00000 4.17547 R8 4.69558 0.00000 0.00000 0.00000 0.00000 4.69558 R9 4.50809 0.00000 0.00000 -0.00001 -0.00001 4.50809 R10 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 5.47826 0.00000 0.00000 -0.00002 -0.00002 5.47824 R13 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R14 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R15 4.17547 0.00000 0.00000 0.00000 0.00000 4.17547 R16 4.69559 0.00000 0.00000 -0.00001 -0.00001 4.69558 R17 4.50808 0.00000 0.00000 0.00000 0.00000 4.50808 R18 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R19 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R20 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R21 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R22 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 A1 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A2 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A3 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A4 1.73710 0.00000 0.00000 0.00000 0.00000 1.73710 A5 1.75315 0.00000 0.00000 0.00000 0.00000 1.75316 A6 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A7 2.10877 0.00000 0.00000 0.00000 0.00000 2.10878 A8 1.77316 0.00000 0.00000 0.00000 0.00000 1.77317 A9 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A10 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A11 1.52738 0.00000 0.00000 0.00000 0.00000 1.52738 A12 1.93329 0.00000 0.00000 -0.00001 -0.00001 1.93328 A13 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A14 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A15 1.75315 0.00000 0.00000 0.00000 0.00000 1.75315 A16 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A17 1.73710 0.00000 0.00000 0.00000 0.00000 1.73710 A18 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A19 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A20 1.77317 0.00000 0.00000 0.00000 0.00000 1.77317 A21 2.00106 0.00000 0.00000 0.00000 0.00000 2.00107 A22 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A23 1.52738 0.00000 0.00000 0.00000 0.00000 1.52738 A24 1.93328 0.00000 0.00000 0.00000 0.00000 1.93328 A25 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A26 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A27 1.72055 0.00000 0.00000 0.00000 0.00000 1.72055 A28 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A29 1.30817 0.00000 0.00000 0.00000 0.00000 1.30817 A30 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A31 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A32 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A33 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A34 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A35 1.72055 0.00000 0.00000 0.00000 0.00000 1.72055 A36 1.30817 0.00000 0.00000 0.00000 0.00000 1.30817 A37 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A38 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A41 1.31436 0.00000 0.00000 0.00001 0.00001 1.31437 A42 1.31437 0.00000 0.00000 0.00000 0.00000 1.31437 D1 -0.09269 0.00000 0.00000 0.00000 0.00000 -0.09269 D2 -2.79397 0.00000 0.00000 0.00000 0.00000 -2.79398 D3 1.88083 0.00000 0.00000 0.00000 0.00000 1.88083 D4 -2.99972 0.00000 0.00000 0.00000 0.00000 -2.99972 D5 0.58218 0.00000 0.00000 0.00000 0.00000 0.58217 D6 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90849 0.00000 0.00000 0.00000 0.00000 2.90849 D9 1.04313 0.00000 0.00000 0.00000 0.00000 1.04313 D10 -2.90848 0.00000 0.00000 0.00000 0.00000 -2.90848 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.86536 0.00000 0.00000 0.00000 0.00000 -1.86535 D13 -1.04313 0.00000 0.00000 0.00000 0.00000 -1.04313 D14 1.86535 0.00000 0.00000 0.00000 0.00000 1.86536 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.09259 0.00000 0.00000 0.00000 0.00000 -3.09259 D17 1.07370 0.00000 0.00000 0.00000 0.00000 1.07369 D18 0.88232 0.00000 0.00000 -0.00001 -0.00001 0.88231 D19 3.01356 0.00000 0.00000 0.00000 0.00000 3.01356 D20 3.06346 0.00000 0.00000 -0.00001 -0.00001 3.06345 D21 -1.08848 0.00000 0.00000 0.00000 0.00000 -1.08849 D22 2.99972 0.00000 0.00000 0.00000 0.00000 2.99972 D23 -0.58218 0.00000 0.00000 0.00000 0.00000 -0.58217 D24 1.02620 0.00000 0.00000 0.00000 0.00000 1.02620 D25 0.09269 0.00000 0.00000 0.00000 0.00000 0.09269 D26 2.79398 0.00000 0.00000 0.00000 0.00000 2.79398 D27 -1.88083 0.00000 0.00000 0.00000 0.00000 -1.88083 D28 -1.07369 0.00000 0.00000 -0.00001 -0.00001 -1.07370 D29 3.09259 0.00000 0.00000 0.00000 0.00000 3.09259 D30 -0.88231 0.00000 0.00000 -0.00001 -0.00001 -0.88232 D31 -3.01355 0.00000 0.00000 -0.00001 -0.00001 -3.01356 D32 -3.06345 0.00000 0.00000 -0.00001 -0.00001 -3.06346 D33 1.08849 0.00000 0.00000 -0.00001 -0.00001 1.08848 D34 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D35 -0.43977 0.00000 0.00000 0.00001 0.00001 -0.43976 D36 -1.79266 0.00000 0.00000 0.00000 0.00000 -1.79266 D37 1.81086 0.00000 0.00000 0.00000 0.00000 1.81086 D38 0.43976 0.00000 0.00000 0.00001 0.00001 0.43977 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -1.35290 0.00000 0.00000 0.00000 0.00000 -1.35290 D41 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 D42 -1.81087 0.00000 0.00000 0.00001 0.00001 -1.81086 D43 -2.25063 0.00000 0.00000 0.00001 0.00001 -2.25062 D44 2.67966 0.00000 0.00000 0.00001 0.00001 2.67966 D45 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D46 1.79266 0.00000 0.00000 0.00001 0.00001 1.79267 D47 1.35289 0.00000 0.00000 0.00001 0.00001 1.35290 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.67967 0.00000 0.00000 0.00000 0.00000 -2.67966 D50 -0.58479 0.00000 0.00000 0.00001 0.00001 -0.58478 D51 1.50556 0.00000 0.00000 0.00000 0.00000 1.50556 D52 -2.07777 0.00000 0.00000 0.00000 0.00000 -2.07776 D53 0.58478 0.00000 0.00000 0.00000 0.00000 0.58478 D54 -1.50556 0.00000 0.00000 0.00000 0.00000 -1.50555 D55 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-5.906063D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R4 R(1,16) 2.899 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0708 -DE/DX = 0.0 ! ! R7 R(2,12) 2.2096 -DE/DX = 0.0 ! ! R8 R(2,16) 2.4848 -DE/DX = 0.0 ! ! R9 R(5,12) 2.3856 -DE/DX = 0.0 ! ! R10 R(6,7) 1.37 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R12 R(6,13) 2.899 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R15 R(7,11) 2.2096 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4848 -DE/DX = 0.0 ! ! R17 R(10,11) 2.3856 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9158 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4719 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.2738 -DE/DX = 0.0 ! ! A4 A(3,1,16) 99.5285 -DE/DX = 0.0 ! ! A5 A(6,1,16) 100.4484 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.962 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.8238 -DE/DX = 0.0 ! ! A8 A(1,2,12) 101.5949 -DE/DX = 0.0 ! ! A9 A(4,2,5) 114.6526 -DE/DX = 0.0 ! ! A10 A(4,2,12) 103.4287 -DE/DX = 0.0 ! ! A11 A(4,2,16) 87.5122 -DE/DX = 0.0 ! ! A12 A(5,2,16) 110.7693 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.4718 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.2739 -DE/DX = 0.0 ! ! A15 A(1,6,13) 100.4483 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.9158 -DE/DX = 0.0 ! ! A17 A(8,6,13) 99.5286 -DE/DX = 0.0 ! ! A18 A(6,7,9) 119.962 -DE/DX = 0.0 ! ! A19 A(6,7,10) 120.8239 -DE/DX = 0.0 ! ! A20 A(6,7,11) 101.595 -DE/DX = 0.0 ! ! A21 A(9,7,10) 114.6526 -DE/DX = 0.0 ! ! A22 A(9,7,11) 103.4288 -DE/DX = 0.0 ! ! A23 A(9,7,13) 87.5122 -DE/DX = 0.0 ! ! A24 A(10,7,13) 110.7689 -DE/DX = 0.0 ! ! A25 A(7,11,12) 109.1419 -DE/DX = 0.0 ! ! A26 A(7,11,14) 91.0166 -DE/DX = 0.0 ! ! A27 A(10,11,12) 98.5803 -DE/DX = 0.0 ! ! A28 A(10,11,13) 117.6411 -DE/DX = 0.0 ! ! A29 A(10,11,14) 74.9525 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.9759 -DE/DX = 0.0 ! ! A31 A(12,11,14) 119.7541 -DE/DX = 0.0 ! ! A32 A(13,11,14) 115.167 -DE/DX = 0.0 ! ! A33 A(2,12,11) 109.1421 -DE/DX = 0.0 ! ! A34 A(2,12,15) 91.0164 -DE/DX = 0.0 ! ! A35 A(5,12,11) 98.5803 -DE/DX = 0.0 ! ! A36 A(5,12,15) 74.9525 -DE/DX = 0.0 ! ! A37 A(5,12,16) 117.641 -DE/DX = 0.0 ! ! A38 A(11,12,15) 119.7541 -DE/DX = 0.0 ! ! A39 A(11,12,16) 119.9759 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.167 -DE/DX = 0.0 ! ! A41 A(6,13,11) 75.3073 -DE/DX = 0.0 ! ! A42 A(1,16,12) 75.3076 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -5.3106 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -160.083 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 107.7635 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -171.8713 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 33.3564 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -58.7971 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.644 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 59.7669 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -166.6439 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -106.877 -DE/DX = 0.0 ! ! D13 D(16,1,6,7) -59.767 -DE/DX = 0.0 ! ! D14 D(16,1,6,8) 106.8769 -DE/DX = 0.0 ! ! D15 D(16,1,6,13) -0.0002 -DE/DX = 0.0 ! ! D16 D(3,1,16,12) -177.1922 -DE/DX = 0.0 ! ! D17 D(6,1,16,12) 61.5182 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) 50.5531 -DE/DX = 0.0 ! ! D19 D(1,2,12,15) 172.6644 -DE/DX = 0.0 ! ! D20 D(4,2,12,11) 175.5232 -DE/DX = 0.0 ! ! D21 D(4,2,12,15) -62.3654 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 171.8713 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) -33.3563 -DE/DX = 0.0 ! ! D24 D(1,6,7,11) 58.797 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 5.3107 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) 160.0832 -DE/DX = 0.0 ! ! D27 D(8,6,7,11) -107.7636 -DE/DX = 0.0 ! ! D28 D(1,6,13,11) -61.5179 -DE/DX = 0.0 ! ! D29 D(8,6,13,11) 177.1924 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) -50.5526 -DE/DX = 0.0 ! ! D31 D(6,7,11,14) -172.664 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) -175.5228 -DE/DX = 0.0 ! ! D33 D(9,7,11,14) 62.3658 -DE/DX = 0.0 ! ! D34 D(7,11,12,2) -0.0003 -DE/DX = 0.0 ! ! D35 D(7,11,12,5) -25.1968 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -102.7121 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 103.7545 -DE/DX = 0.0 ! ! D38 D(10,11,12,2) 25.1964 -DE/DX = 0.0 ! ! D39 D(10,11,12,5) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) -77.5155 -DE/DX = 0.0 ! ! D41 D(10,11,12,16) 128.9512 -DE/DX = 0.0 ! ! D42 D(13,11,12,2) -103.755 -DE/DX = 0.0 ! ! D43 D(13,11,12,5) -128.9516 -DE/DX = 0.0 ! ! D44 D(13,11,12,15) 153.5331 -DE/DX = 0.0 ! ! D45 D(13,11,12,16) -0.0003 -DE/DX = 0.0 ! ! D46 D(14,11,12,2) 102.7117 -DE/DX = 0.0 ! ! D47 D(14,11,12,5) 77.5151 -DE/DX = 0.0 ! ! D48 D(14,11,12,15) -0.0002 -DE/DX = 0.0 ! ! D49 D(14,11,12,16) -153.5336 -DE/DX = 0.0 ! ! D50 D(10,11,13,6) -33.5059 -DE/DX = 0.0 ! ! D51 D(12,11,13,6) 86.262 -DE/DX = 0.0 ! ! D52 D(14,11,13,6) -119.0472 -DE/DX = 0.0 ! ! D53 D(5,12,16,1) 33.5056 -DE/DX = 0.0 ! ! D54 D(11,12,16,1) -86.2622 -DE/DX = 0.0 ! ! D55 D(15,12,16,1) 119.0469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233949 -0.171279 0.026480 2 6 0 -1.437480 -0.210348 -1.087541 3 1 0 -1.778133 -0.267861 0.994668 4 1 0 -0.369106 -0.249910 -0.982136 5 1 0 -1.779778 0.187319 -2.020963 6 6 0 -3.620473 -0.287868 -0.065424 7 6 0 -4.246383 -0.446542 -1.273724 8 1 0 -4.176794 -0.469557 0.835677 9 1 0 -5.297776 -0.664349 -1.308824 10 1 0 -3.855625 0.012761 -2.158560 11 6 0 -3.312093 -2.305758 -2.017084 12 6 0 -1.944032 -2.190720 -1.926399 13 1 0 -3.847528 -2.898931 -1.304300 14 1 0 -3.794625 -2.190151 -2.969326 15 1 0 -1.366849 -1.986006 -2.808396 16 1 0 -1.415534 -2.694425 -1.143087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 H 1.074470 2.110674 0.000000 4 H 2.121587 1.074290 2.427639 0.000000 5 H 2.127648 1.070787 3.049791 1.805638 0.000000 6 C 1.394448 2.411678 2.125655 3.378341 2.727287 7 C 2.411678 2.824958 3.357051 3.893195 2.654107 8 H 2.125656 3.357052 2.412371 4.225065 3.786497 9 H 3.378341 3.893195 4.225064 4.956841 3.689009 10 H 2.727288 2.654107 3.786498 3.689009 2.087713 11 C 3.145560 2.961245 3.946734 3.736149 2.926335 12 C 2.824169 2.209560 3.501078 2.671848 2.385580 13 H 3.437252 3.617154 4.060811 4.384122 3.783402 14 H 3.935277 3.607890 4.845068 4.409948 3.257508 15 H 3.475862 2.473721 4.193384 2.710120 2.348170 16 H 2.898958 2.484795 3.254180 2.663939 3.034433 6 7 8 9 10 6 C 0.000000 7 C 1.370012 0.000000 8 H 1.074470 2.110674 0.000000 9 H 2.121586 1.074290 2.427638 0.000000 10 H 2.127649 1.070786 3.049792 1.805637 0.000000 11 C 2.824174 2.209562 3.501083 2.671852 2.385576 12 C 3.145557 2.961243 3.946732 3.736148 2.926331 13 H 2.898969 2.484800 3.254193 2.663943 3.034431 14 H 3.475868 2.473726 4.193392 2.710129 2.348165 15 H 3.935275 3.607891 4.845067 4.409952 3.257508 16 H 3.437242 3.617146 4.060800 4.384116 3.783395 11 12 13 14 15 11 C 0.000000 12 C 1.375881 0.000000 13 H 1.070796 2.124116 0.000000 14 H 1.073763 2.124239 1.810381 0.000000 15 H 2.124239 1.073763 3.041300 2.441652 0.000000 16 H 2.124116 1.070796 2.445896 3.041301 1.810381 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 1.293779 0.697221 -0.290616 2 6 0 0.427943 1.412478 0.494029 3 1 0 1.829217 1.206182 -1.070841 4 1 0 0.356930 2.478420 0.380783 5 1 0 0.123574 1.043855 1.452183 6 6 0 1.293777 -0.697227 -0.290617 7 6 0 0.427937 -1.412480 0.494027 8 1 0 1.829213 -1.206189 -1.070841 9 1 0 0.356921 -2.478422 0.380782 10 1 0 0.123564 -1.043857 1.452181 11 6 0 -1.529739 -0.687937 -0.230341 12 6 0 -1.529732 0.687944 -0.230344 13 1 0 -1.423928 -1.222947 -1.151848 14 1 0 -2.037688 -1.220819 0.551318 15 1 0 -2.037678 1.220834 0.551311 16 1 0 -1.423911 1.222949 -1.151852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454575 3.6240278 2.3545336 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01490 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10663 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52607 1.57274 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88039 1.92907 2.21315 2.29889 Alpha virt. eigenvalues -- 2.77293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237738 0.464830 0.406085 -0.046105 -0.053649 0.426742 2 C 0.464830 5.307986 -0.038993 0.391033 0.400320 -0.101936 3 H 0.406085 -0.038993 0.451168 -0.002546 0.001903 -0.038915 4 H -0.046105 0.391033 -0.002546 0.470319 -0.024171 0.003348 5 H -0.053649 0.400320 0.001903 -0.024171 0.464867 0.000360 6 C 0.426742 -0.101936 -0.038915 0.003348 0.000360 5.237737 7 C -0.101936 -0.029683 0.002420 0.000194 -0.000046 0.464830 8 H -0.038915 0.002420 -0.001633 -0.000044 0.000042 0.406085 9 H 0.003348 0.000194 -0.000044 -0.000001 -0.000035 -0.046105 10 H 0.000360 -0.000046 0.000042 -0.000035 0.004265 -0.053649 11 C -0.023491 -0.016155 -0.000030 0.000407 -0.004677 -0.028686 12 C -0.028686 0.057162 0.000679 -0.005133 -0.018153 -0.023491 13 H 0.000717 0.000841 0.000006 -0.000011 0.000012 -0.003434 14 H 0.000116 0.001089 0.000001 -0.000009 0.000160 0.000491 15 H 0.000491 -0.010772 -0.000006 -0.000034 -0.001611 0.000116 16 H -0.003434 -0.010060 0.000067 -0.000223 0.000590 0.000717 7 8 9 10 11 12 1 C -0.101936 -0.038915 0.003348 0.000360 -0.023491 -0.028686 2 C -0.029683 0.002420 0.000194 -0.000046 -0.016155 0.057162 3 H 0.002420 -0.001633 -0.000044 0.000042 -0.000030 0.000679 4 H 0.000194 -0.000044 -0.000001 -0.000035 0.000407 -0.005133 5 H -0.000046 0.000042 -0.000035 0.004265 -0.004677 -0.018153 6 C 0.464830 0.406085 -0.046105 -0.053649 -0.028686 -0.023491 7 C 5.307985 -0.038993 0.391033 0.400320 0.057162 -0.016155 8 H -0.038993 0.451168 -0.002546 0.001903 0.000679 -0.000030 9 H 0.391033 -0.002546 0.470319 -0.024172 -0.005133 0.000407 10 H 0.400320 0.001903 -0.024172 0.464867 -0.018154 -0.004677 11 C 0.057162 0.000679 -0.005133 -0.018154 5.343559 0.439454 12 C -0.016155 -0.000030 0.000407 -0.004677 0.439454 5.343559 13 H -0.010060 0.000067 -0.000223 0.000590 0.396624 -0.046146 14 H -0.010772 -0.000006 -0.000034 -0.001611 0.392403 -0.049502 15 H 0.001089 0.000001 -0.000009 0.000160 -0.049502 0.392403 16 H 0.000841 0.000006 -0.000011 0.000012 -0.046146 0.396624 13 14 15 16 1 C 0.000717 0.000116 0.000491 -0.003434 2 C 0.000841 0.001089 -0.010772 -0.010060 3 H 0.000006 0.000001 -0.000006 0.000067 4 H -0.000011 -0.000009 -0.000034 -0.000223 5 H 0.000012 0.000160 -0.001611 0.000590 6 C -0.003434 0.000491 0.000116 0.000717 7 C -0.010060 -0.010772 0.001089 0.000841 8 H 0.000067 -0.000006 0.000001 0.000006 9 H -0.000223 -0.000034 -0.000009 -0.000011 10 H 0.000590 -0.001611 0.000160 0.000012 11 C 0.396624 0.392403 -0.049502 -0.046146 12 C -0.046146 -0.049502 0.392403 0.396624 13 H 0.461727 -0.024575 0.002164 -0.002517 14 H -0.024575 0.478595 -0.002415 0.002164 15 H 0.002164 -0.002415 0.478594 -0.024575 16 H -0.002517 0.002164 -0.024575 0.461728 Mulliken atomic charges: 1 1 C -0.244210 2 C -0.418231 3 H 0.219796 4 H 0.213010 5 H 0.229825 6 C -0.244211 7 C -0.418230 8 H 0.219796 9 H 0.213009 10 H 0.229825 11 C -0.438315 12 C -0.438314 13 H 0.224218 14 H 0.213905 15 H 0.213906 16 H 0.224218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024413 2 C 0.024604 6 C -0.024414 7 C 0.024605 11 C -0.000191 12 C -0.000190 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= 0.0000 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8792 ZZ= -37.4487 XY= 0.0000 XZ= -3.1315 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8492 YY= 2.7094 ZZ= 1.1399 XY= 0.0000 XZ= -3.1315 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5922 YYY= 0.0000 ZZZ= 0.4230 XYY= -1.5835 XXY= 0.0000 XXZ= -2.4922 XZZ= -1.1429 YZZ= 0.0000 YYZ= -1.1555 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1713 YYYY= -301.8627 ZZZZ= -99.5500 XXXY= 0.0001 XXXZ= -20.6197 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -4.3657 ZZZY= 0.0000 XXYY= -119.1885 XXZZ= -80.2031 YYZZ= -69.6687 XXYZ= 0.0001 YYXZ= -5.4945 ZZXY= 0.0000 N-N= 2.275539625447D+02 E-N=-9.934083449883D+02 KE= 2.311841498516D+02 1\1\GINC-CX1-15-37-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\08-Mar-2013\0\\# opt=(calcfc,tight,ts,noeigen) freq hf/3-21g int=grid=ultrafine\\Title Card Required\\0,1\C,-2.23394944,-0.1712788697,0.0264797321\C,-1.43747 96026,-0.2103475135,-1.0875407343\H,-1.7781326741,-0.2678609533,0.9946 681346\H,-0.3691055029,-0.2499099374,-0.982135623\H,-1.779777852,0.187 3185017,-2.0209632884\C,-3.6204725292,-0.2878675314,-0.0654235473\C,-4 .2463827316,-0.4465420288,-1.2737244271\H,-4.1767936897,-0.4695568979, 0.8356766099\H,-5.297775573,-0.6643488835,-1.3088241857\H,-3.855624882 2,0.0127605092,-2.1585595262\C,-3.3120933216,-2.3057582411,-2.01708389 45\C,-1.9440320261,-2.1907203369,-1.9263989409\H,-3.8475283643,-2.8989 308439,-1.3043003551\H,-3.7946246956,-2.1901505912,-2.9693258337\H,-1. 366849343,-1.9860061893,-2.8083958044\H,-1.4155342722,-2.6944248932,-1 .1430874962\\Version=EM64L-G09RevC.01\State=1-A\HF=-231.6032086\RMSD=3 .875e-09\RMSF=2.688e-07\Dipole=0.0236738,-0.146949,-0.17071\Quadrupole =1.9551937,-3.4239878,1.4687942,0.5662225,0.1743426,-1.6432889\PG=C01 [X(C6H10)]\\@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 5 minutes 41.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 8 16:06:56 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,7=10,10=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=2,75=-5,116=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=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.23394944,-0.1712788697,0.0264797321 C,0,-1.4374796026,-0.2103475135,-1.0875407343 H,0,-1.7781326741,-0.2678609533,0.9946681346 H,0,-0.3691055029,-0.2499099374,-0.982135623 H,0,-1.779777852,0.1873185017,-2.0209632884 C,0,-3.6204725292,-0.2878675314,-0.0654235473 C,0,-4.2463827316,-0.4465420288,-1.2737244271 H,0,-4.1767936897,-0.4695568979,0.8356766099 H,0,-5.297775573,-0.6643488835,-1.3088241857 H,0,-3.8556248822,0.0127605092,-2.1585595262 C,0,-3.3120933216,-2.3057582411,-2.0170838945 C,0,-1.9440320261,-2.1907203369,-1.9263989409 H,0,-3.8475283643,-2.8989308439,-1.3043003551 H,0,-3.7946246956,-2.1901505912,-2.9693258337 H,0,-1.366849343,-1.9860061893,-2.8083958044 H,0,-1.4155342722,-2.6944248932,-1.1430874962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.899 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0708 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.2096 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.4848 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.3856 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.37 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(6,13) 2.899 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.2096 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4848 calculate D2E/DX2 analytically ! ! R17 R(10,11) 2.3856 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0738 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9158 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4719 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.2738 calculate D2E/DX2 analytically ! ! A4 A(3,1,16) 99.5285 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 100.4484 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 119.962 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.8238 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 101.5949 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 114.6526 calculate D2E/DX2 analytically ! ! A10 A(4,2,12) 103.4287 calculate D2E/DX2 analytically ! ! A11 A(4,2,16) 87.5122 calculate D2E/DX2 analytically ! ! A12 A(5,2,16) 110.7693 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.4718 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 118.2739 calculate D2E/DX2 analytically ! ! A15 A(1,6,13) 100.4483 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 118.9158 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 99.5286 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 119.962 calculate D2E/DX2 analytically ! ! A19 A(6,7,10) 120.8239 calculate D2E/DX2 analytically ! ! A20 A(6,7,11) 101.595 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 114.6526 calculate D2E/DX2 analytically ! ! A22 A(9,7,11) 103.4288 calculate D2E/DX2 analytically ! ! A23 A(9,7,13) 87.5122 calculate D2E/DX2 analytically ! ! A24 A(10,7,13) 110.7689 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 109.1419 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 91.0166 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 98.5803 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 117.6411 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 74.9525 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 119.9759 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 119.7541 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 115.167 calculate D2E/DX2 analytically ! ! A33 A(2,12,11) 109.1421 calculate D2E/DX2 analytically ! ! A34 A(2,12,15) 91.0164 calculate D2E/DX2 analytically ! ! A35 A(5,12,11) 98.5803 calculate D2E/DX2 analytically ! ! A36 A(5,12,15) 74.9525 calculate D2E/DX2 analytically ! ! A37 A(5,12,16) 117.641 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 119.7541 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 119.9759 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 115.167 calculate D2E/DX2 analytically ! ! A41 A(6,13,11) 75.3073 calculate D2E/DX2 analytically ! ! A42 A(1,16,12) 75.3076 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -5.3106 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -160.083 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 107.7635 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -171.8713 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 33.3564 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) -58.7971 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 166.644 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 59.7669 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -166.6439 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -106.877 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,7) -59.767 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,8) 106.8769 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,13) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,1,16,12) -177.1922 calculate D2E/DX2 analytically ! ! D17 D(6,1,16,12) 61.5182 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,11) 50.5531 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,15) 172.6644 calculate D2E/DX2 analytically ! ! D20 D(4,2,12,11) 175.5232 calculate D2E/DX2 analytically ! ! D21 D(4,2,12,15) -62.3654 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) 171.8713 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) -33.3563 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,11) 58.797 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 5.3107 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) 160.0832 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,11) -107.7636 calculate D2E/DX2 analytically ! ! D28 D(1,6,13,11) -61.5179 calculate D2E/DX2 analytically ! ! D29 D(8,6,13,11) 177.1924 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) -50.5526 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,14) -172.664 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) -175.5228 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,14) 62.3658 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,2) -0.0003 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,5) -25.1968 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -102.7121 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 103.7545 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,2) 25.1964 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,5) -0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) -77.5155 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,16) 128.9512 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,2) -103.755 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,5) -128.9516 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,15) 153.5331 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,16) -0.0003 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,2) 102.7117 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,5) 77.5151 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,16) -153.5336 calculate D2E/DX2 analytically ! ! D50 D(10,11,13,6) -33.5059 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,6) 86.262 calculate D2E/DX2 analytically ! ! D52 D(14,11,13,6) -119.0472 calculate D2E/DX2 analytically ! ! D53 D(5,12,16,1) 33.5056 calculate D2E/DX2 analytically ! ! D54 D(11,12,16,1) -86.2622 calculate D2E/DX2 analytically ! ! D55 D(15,12,16,1) 119.0469 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 -2.233949 -0.171279 0.026480 2 6 0 -1.437480 -0.210348 -1.087541 3 1 0 -1.778133 -0.267861 0.994668 4 1 0 -0.369106 -0.249910 -0.982136 5 1 0 -1.779778 0.187319 -2.020963 6 6 0 -3.620473 -0.287868 -0.065424 7 6 0 -4.246383 -0.446542 -1.273724 8 1 0 -4.176794 -0.469557 0.835677 9 1 0 -5.297776 -0.664349 -1.308824 10 1 0 -3.855625 0.012761 -2.158560 11 6 0 -3.312093 -2.305758 -2.017084 12 6 0 -1.944032 -2.190720 -1.926399 13 1 0 -3.847528 -2.898931 -1.304300 14 1 0 -3.794625 -2.190151 -2.969326 15 1 0 -1.366849 -1.986006 -2.808396 16 1 0 -1.415534 -2.694425 -1.143087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 H 1.074470 2.110674 0.000000 4 H 2.121587 1.074290 2.427639 0.000000 5 H 2.127648 1.070787 3.049791 1.805638 0.000000 6 C 1.394448 2.411678 2.125655 3.378341 2.727287 7 C 2.411678 2.824958 3.357051 3.893195 2.654107 8 H 2.125656 3.357052 2.412371 4.225065 3.786497 9 H 3.378341 3.893195 4.225064 4.956841 3.689009 10 H 2.727288 2.654107 3.786498 3.689009 2.087713 11 C 3.145560 2.961245 3.946734 3.736149 2.926335 12 C 2.824169 2.209560 3.501078 2.671848 2.385580 13 H 3.437252 3.617154 4.060811 4.384122 3.783402 14 H 3.935277 3.607890 4.845068 4.409948 3.257508 15 H 3.475862 2.473721 4.193384 2.710120 2.348170 16 H 2.898958 2.484795 3.254180 2.663939 3.034433 6 7 8 9 10 6 C 0.000000 7 C 1.370012 0.000000 8 H 1.074470 2.110674 0.000000 9 H 2.121586 1.074290 2.427638 0.000000 10 H 2.127649 1.070786 3.049792 1.805637 0.000000 11 C 2.824174 2.209562 3.501083 2.671852 2.385576 12 C 3.145557 2.961243 3.946732 3.736148 2.926331 13 H 2.898969 2.484800 3.254193 2.663943 3.034431 14 H 3.475868 2.473726 4.193392 2.710129 2.348165 15 H 3.935275 3.607891 4.845067 4.409952 3.257508 16 H 3.437242 3.617146 4.060800 4.384116 3.783395 11 12 13 14 15 11 C 0.000000 12 C 1.375881 0.000000 13 H 1.070796 2.124116 0.000000 14 H 1.073763 2.124239 1.810381 0.000000 15 H 2.124239 1.073763 3.041300 2.441652 0.000000 16 H 2.124116 1.070796 2.445896 3.041301 1.810381 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 1.293779 0.697221 -0.290616 2 6 0 0.427943 1.412478 0.494029 3 1 0 1.829217 1.206182 -1.070841 4 1 0 0.356930 2.478420 0.380783 5 1 0 0.123574 1.043855 1.452183 6 6 0 1.293777 -0.697227 -0.290617 7 6 0 0.427937 -1.412480 0.494027 8 1 0 1.829213 -1.206189 -1.070841 9 1 0 0.356921 -2.478422 0.380782 10 1 0 0.123564 -1.043857 1.452181 11 6 0 -1.529739 -0.687937 -0.230341 12 6 0 -1.529732 0.687944 -0.230344 13 1 0 -1.423928 -1.222947 -1.151848 14 1 0 -2.037688 -1.220819 0.551318 15 1 0 -2.037678 1.220834 0.551311 16 1 0 -1.423911 1.222949 -1.151852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454575 3.6240278 2.3545336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5539625447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.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=4687468. SCF Done: E(RHF) = -231.603208569 A.U. after 1 cycles Convg = 0.1254D-08 -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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+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 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-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 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-10 2.82D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-12 4.93D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.69D-14 5.29D-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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.01D-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= 2.95D-03 1.65D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.69D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. Inverted reduced A of dimension 301 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01490 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10663 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52607 1.57274 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88039 1.92907 2.21315 2.29889 Alpha virt. eigenvalues -- 2.77293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237738 0.464830 0.406085 -0.046105 -0.053649 0.426742 2 C 0.464830 5.307986 -0.038993 0.391033 0.400320 -0.101936 3 H 0.406085 -0.038993 0.451168 -0.002546 0.001903 -0.038915 4 H -0.046105 0.391033 -0.002546 0.470319 -0.024171 0.003348 5 H -0.053649 0.400320 0.001903 -0.024171 0.464867 0.000360 6 C 0.426742 -0.101936 -0.038915 0.003348 0.000360 5.237737 7 C -0.101936 -0.029683 0.002420 0.000194 -0.000046 0.464830 8 H -0.038915 0.002420 -0.001633 -0.000044 0.000042 0.406085 9 H 0.003348 0.000194 -0.000044 -0.000001 -0.000035 -0.046105 10 H 0.000360 -0.000046 0.000042 -0.000035 0.004265 -0.053649 11 C -0.023491 -0.016155 -0.000030 0.000407 -0.004677 -0.028686 12 C -0.028686 0.057162 0.000679 -0.005133 -0.018153 -0.023491 13 H 0.000717 0.000841 0.000006 -0.000011 0.000012 -0.003434 14 H 0.000116 0.001089 0.000001 -0.000009 0.000160 0.000491 15 H 0.000491 -0.010772 -0.000006 -0.000034 -0.001611 0.000116 16 H -0.003434 -0.010060 0.000067 -0.000223 0.000590 0.000717 7 8 9 10 11 12 1 C -0.101936 -0.038915 0.003348 0.000360 -0.023491 -0.028686 2 C -0.029683 0.002420 0.000194 -0.000046 -0.016155 0.057162 3 H 0.002420 -0.001633 -0.000044 0.000042 -0.000030 0.000679 4 H 0.000194 -0.000044 -0.000001 -0.000035 0.000407 -0.005133 5 H -0.000046 0.000042 -0.000035 0.004265 -0.004677 -0.018153 6 C 0.464830 0.406085 -0.046105 -0.053649 -0.028686 -0.023491 7 C 5.307985 -0.038993 0.391033 0.400320 0.057162 -0.016155 8 H -0.038993 0.451168 -0.002546 0.001903 0.000679 -0.000030 9 H 0.391033 -0.002546 0.470319 -0.024172 -0.005133 0.000407 10 H 0.400320 0.001903 -0.024172 0.464867 -0.018154 -0.004677 11 C 0.057162 0.000679 -0.005133 -0.018154 5.343559 0.439454 12 C -0.016155 -0.000030 0.000407 -0.004677 0.439454 5.343559 13 H -0.010060 0.000067 -0.000223 0.000590 0.396624 -0.046146 14 H -0.010772 -0.000006 -0.000034 -0.001611 0.392403 -0.049502 15 H 0.001089 0.000001 -0.000009 0.000160 -0.049502 0.392403 16 H 0.000841 0.000006 -0.000011 0.000012 -0.046146 0.396624 13 14 15 16 1 C 0.000717 0.000116 0.000491 -0.003434 2 C 0.000841 0.001089 -0.010772 -0.010060 3 H 0.000006 0.000001 -0.000006 0.000067 4 H -0.000011 -0.000009 -0.000034 -0.000223 5 H 0.000012 0.000160 -0.001611 0.000590 6 C -0.003434 0.000491 0.000116 0.000717 7 C -0.010060 -0.010772 0.001089 0.000841 8 H 0.000067 -0.000006 0.000001 0.000006 9 H -0.000223 -0.000034 -0.000009 -0.000011 10 H 0.000590 -0.001611 0.000160 0.000012 11 C 0.396624 0.392403 -0.049502 -0.046146 12 C -0.046146 -0.049502 0.392403 0.396624 13 H 0.461727 -0.024575 0.002164 -0.002517 14 H -0.024575 0.478595 -0.002415 0.002164 15 H 0.002164 -0.002415 0.478594 -0.024575 16 H -0.002517 0.002164 -0.024575 0.461728 Mulliken atomic charges: 1 1 C -0.244210 2 C -0.418231 3 H 0.219796 4 H 0.213010 5 H 0.229825 6 C -0.244211 7 C -0.418230 8 H 0.219796 9 H 0.213009 10 H 0.229825 11 C -0.438315 12 C -0.438314 13 H 0.224218 14 H 0.213905 15 H 0.213906 16 H 0.224218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024413 2 C 0.024604 6 C -0.024414 7 C 0.024605 11 C -0.000191 12 C -0.000190 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.109167 2 C 0.065748 3 H 0.029489 4 H 0.016406 5 H 0.012560 6 C -0.109168 7 C 0.065748 8 H 0.029489 9 H 0.016406 10 H 0.012560 11 C -0.048051 12 C -0.048051 13 H 0.009108 14 H 0.023907 15 H 0.023908 16 H 0.009108 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079678 2 C 0.094713 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.079679 7 C 0.094714 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.015036 12 C -0.015035 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): = 597.2426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5721 Y= 0.0000 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8792 ZZ= -37.4487 XY= 0.0000 XZ= -3.1315 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8492 YY= 2.7094 ZZ= 1.1399 XY= 0.0000 XZ= -3.1315 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5922 YYY= 0.0000 ZZZ= 0.4230 XYY= -1.5835 XXY= 0.0000 XXZ= -2.4922 XZZ= -1.1429 YZZ= 0.0000 YYZ= -1.1555 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1713 YYYY= -301.8627 ZZZZ= -99.5500 XXXY= 0.0001 XXXZ= -20.6197 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -4.3657 ZZZY= 0.0000 XXYY= -119.1885 XXZZ= -80.2031 YYZZ= -69.6687 XXYZ= 0.0001 YYXZ= -5.4945 ZZXY= 0.0000 N-N= 2.275539625447D+02 E-N=-9.934083448817D+02 KE= 2.311841498124D+02 Exact polarizability: 65.866 0.000 73.837 -7.845 0.000 45.331 Approx polarizability: 63.461 0.000 72.912 -9.114 0.000 42.211 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 --- -818.3695 -0.4164 -0.1463 0.0002 0.0007 0.0007 Low frequencies --- 0.4212 166.5353 284.3727 ****** 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 -- -818.3695 166.5353 284.3727 Red. masses -- 7.0072 2.0104 4.4037 Frc consts -- 2.7650 0.0329 0.2098 IR Inten -- 9.3083 0.6928 1.1447 Raman Activ -- 185.9137 0.1521 5.9191 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 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 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.11 4 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 5 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 6 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 7 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 8 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 9 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 10 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 11 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.06 -0.19 0.07 12 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 -0.04 -0.26 0.09 14 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 15 1 0.20 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.11 16 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 4 5 6 A A A Frequencies -- 324.4573 426.9309 476.3966 Red. masses -- 2.7560 2.5597 2.6361 Frc consts -- 0.1709 0.2749 0.3525 IR Inten -- 0.5651 0.2497 2.9921 Raman Activ -- 10.2444 8.2714 7.0858 Depolar (P) -- 0.6209 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 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 4 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 5 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 6 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 7 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 8 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 9 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 12 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 13 1 -0.26 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 14 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 15 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 16 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 7 8 9 A A A Frequencies -- 567.4699 668.8419 730.6876 Red. masses -- 2.6457 2.0082 1.1030 Frc consts -- 0.5020 0.5293 0.3470 IR Inten -- 0.5515 0.2283 4.0983 Raman Activ -- 6.5071 1.1965 15.1448 Depolar (P) -- 0.7500 0.7500 0.5995 Depolar (U) -- 0.8571 0.8571 0.7496 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 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 4 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 5 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 6 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 7 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 8 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 9 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.06 10 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 11 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 12 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 13 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.09 0.27 15 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 16 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.5437 867.8484 896.3985 Red. masses -- 1.2068 1.2975 1.4426 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8250 0.7203 1.1292 Raman Activ -- 9.6585 107.6703 4.5570 Depolar (P) -- 0.6670 0.2147 0.7500 Depolar (U) -- 0.8002 0.3535 0.8571 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 0.02 -0.04 0.02 3 1 0.37 0.04 0.29 -0.04 -0.04 -0.07 -0.09 -0.01 -0.12 4 1 0.36 0.11 0.29 0.24 0.04 0.04 -0.44 -0.11 -0.32 5 1 -0.14 -0.09 -0.11 0.32 0.17 0.21 0.29 0.13 0.18 6 6 -0.06 0.01 -0.04 0.04 0.04 -0.01 -0.11 0.03 -0.05 7 6 0.01 -0.05 0.00 0.02 -0.02 0.05 -0.02 -0.04 -0.02 8 1 0.37 -0.04 0.29 -0.04 0.04 -0.07 0.09 -0.01 0.12 9 1 0.36 -0.11 0.29 0.24 -0.04 0.04 0.44 -0.11 0.32 10 1 -0.14 0.09 -0.11 0.32 -0.17 0.21 -0.29 0.13 -0.18 11 6 0.01 -0.01 0.01 -0.05 -0.06 -0.04 0.04 0.02 0.01 12 6 0.01 0.01 0.01 -0.05 0.06 -0.04 -0.04 0.02 -0.01 13 1 -0.02 0.00 0.00 -0.38 -0.06 -0.09 -0.01 -0.02 0.03 14 1 -0.06 0.01 -0.02 -0.27 0.09 -0.07 0.11 0.02 0.05 15 1 -0.06 -0.01 -0.02 -0.27 -0.09 -0.07 -0.11 0.02 -0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 -0.09 0.01 -0.02 -0.03 13 14 15 A A A Frequencies -- 966.5502 1045.2481 1090.3338 Red. masses -- 1.0262 1.7381 1.2143 Frc consts -- 0.5648 1.1188 0.8506 IR Inten -- 0.4606 16.8381 18.8131 Raman Activ -- 7.3613 11.3122 6.4960 Depolar (P) -- 0.6252 0.0495 0.1018 Depolar (U) -- 0.7694 0.0943 0.1848 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 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 4 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 5 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 6 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 8 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 9 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 10 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 11 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 12 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 13 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 15 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 16 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1097.9606 1115.9786 1145.9360 Red. masses -- 1.1650 1.1513 1.2007 Frc consts -- 0.8275 0.8448 0.9290 IR Inten -- 15.9820 0.6189 12.5460 Raman Activ -- 1.8855 0.4122 0.8698 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 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 1 -0.03 0.04 0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 4 1 -0.27 -0.04 -0.16 0.09 0.02 0.08 -0.12 -0.04 -0.14 5 1 -0.30 -0.07 -0.13 0.06 0.00 0.02 0.20 0.09 0.13 6 6 0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 7 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 8 1 0.03 0.04 -0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 9 1 0.27 -0.04 0.16 -0.09 0.02 -0.08 0.12 -0.04 0.14 10 1 0.30 -0.07 0.13 -0.06 0.00 -0.02 -0.20 0.09 -0.13 11 6 0.05 -0.01 0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 12 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 13 1 -0.12 0.11 -0.06 0.54 0.00 0.12 0.25 -0.01 0.07 14 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 -0.08 -0.02 -0.04 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 16 1 0.12 0.11 0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 19 20 21 A A A Frequencies -- 1176.3055 1176.5755 1213.3408 Red. masses -- 1.3123 1.1824 1.4726 Frc consts -- 1.0698 0.9644 1.2774 IR Inten -- 0.1806 59.6943 1.0162 Raman Activ -- 0.7591 1.2911 12.8738 Depolar (P) -- 0.7500 0.5370 0.1319 Depolar (U) -- 0.8571 0.6988 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.01 -0.03 0.07 0.08 -0.05 2 6 -0.06 -0.02 -0.04 0.05 -0.01 0.04 -0.07 0.01 0.04 3 1 0.02 0.03 0.04 -0.05 0.14 0.02 -0.17 0.46 0.02 4 1 0.28 0.02 0.10 -0.13 -0.04 -0.17 0.28 0.04 -0.01 5 1 0.39 0.09 0.16 -0.43 0.03 -0.11 -0.17 0.26 0.11 6 6 -0.01 0.01 -0.02 0.00 -0.01 -0.03 0.07 -0.08 -0.05 7 6 0.06 -0.02 0.04 0.05 0.01 0.04 -0.07 -0.01 0.04 8 1 -0.02 0.03 -0.04 -0.05 -0.14 0.02 -0.17 -0.46 0.02 9 1 -0.28 0.02 -0.10 -0.13 0.04 -0.17 0.28 -0.04 -0.01 10 1 -0.39 0.09 -0.16 -0.43 -0.03 -0.11 -0.17 -0.26 0.11 11 6 0.08 -0.02 0.03 0.05 0.01 0.02 -0.02 -0.01 -0.01 12 6 -0.08 -0.02 -0.03 0.05 -0.01 0.02 -0.02 0.01 -0.01 13 1 -0.26 0.07 -0.07 -0.31 0.14 -0.10 0.12 -0.06 0.05 14 1 -0.32 0.11 -0.13 -0.28 0.11 -0.11 0.14 -0.06 0.06 15 1 0.32 0.11 0.13 -0.28 -0.11 -0.11 0.14 0.06 0.06 16 1 0.26 0.07 0.07 -0.31 -0.14 -0.10 0.12 0.06 0.05 22 23 24 A A A Frequencies -- 1230.9251 1349.8451 1387.0705 Red. masses -- 1.5184 1.8535 1.5029 Frc consts -- 1.3555 1.9898 1.7037 IR Inten -- 0.4113 0.6845 0.0016 Raman Activ -- 5.5565 41.4262 1.6366 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2617 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 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 4 1 0.39 -0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 5 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 6 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 7 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 8 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 9 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 10 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 11 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 12 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.13 14 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.34 -0.07 15 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.09 -0.34 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 25 26 27 A A A Frequencies -- 1401.3975 1438.6645 1597.4665 Red. masses -- 1.4781 1.5599 1.2300 Frc consts -- 1.7103 1.9023 1.8493 IR Inten -- 0.0237 0.4902 2.9588 Raman Activ -- 4.8395 5.4980 5.3716 Depolar (P) -- 0.7500 0.3042 0.7500 Depolar (U) -- 0.8571 0.4665 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 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 4 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 5 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 6 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 7 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 8 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 9 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 10 1 -0.21 -0.21 0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 11 6 -0.03 0.00 0.08 0.01 -0.09 0.01 0.00 0.00 0.00 12 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 13 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 14 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 0.01 0.00 0.01 15 1 -0.17 -0.33 0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1382 1634.1351 1690.4533 Red. masses -- 1.1065 1.8250 1.2488 Frc consts -- 1.7388 2.8714 2.1025 IR Inten -- 2.7756 7.5476 3.6974 Raman Activ -- 4.4665 11.7915 12.2649 Depolar (P) -- 0.7500 0.4572 0.5177 Depolar (U) -- 0.8571 0.6275 0.6822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 0.02 -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 1 0.01 -0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 4 1 0.01 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 5 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 6 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 8 1 -0.01 -0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 9 1 -0.01 0.00 0.00 0.26 0.06 -0.33 -0.13 0.00 0.31 10 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 11 6 0.01 0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 12 6 -0.01 0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 13 1 -0.19 -0.40 0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 14 1 -0.01 -0.38 -0.31 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 15 1 0.01 -0.38 0.31 -0.05 0.15 -0.14 -0.02 0.25 -0.25 16 1 0.19 -0.40 -0.24 -0.13 0.15 0.07 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.8112 1736.3308 3315.6468 Red. masses -- 1.8401 2.0132 1.0595 Frc consts -- 3.2254 3.5761 6.8623 IR Inten -- 2.7521 2.7275 1.9120 Raman Activ -- 16.6282 9.1905 7.4633 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8440 0.8571 0.8571 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 0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 3 1 -0.07 0.12 0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 4 1 0.10 0.05 -0.26 -0.16 -0.07 0.34 -0.02 0.30 -0.04 5 1 0.07 -0.38 -0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 6 6 0.04 0.11 -0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 7 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 8 1 -0.07 -0.12 0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 9 1 0.10 -0.05 -0.26 0.16 -0.07 -0.34 0.02 0.30 0.04 10 1 0.07 0.38 -0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 14 1 0.04 -0.22 -0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 15 1 0.04 0.22 -0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2598 3323.5617 3331.7293 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9501 6.9157 7.0010 IR Inten -- 0.8306 11.0951 32.0810 Raman Activ -- 73.4569 77.0355 8.0441 Depolar (P) -- 0.7500 0.5744 0.7500 Depolar (U) -- 0.8571 0.7297 0.8571 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 0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 3 1 0.26 0.24 -0.37 -0.13 -0.12 0.19 0.18 0.17 -0.26 4 1 0.01 -0.21 0.03 -0.04 0.54 -0.07 -0.03 0.45 -0.06 5 1 0.02 0.02 -0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 6 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 7 6 0.00 0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 8 1 -0.26 0.24 0.37 -0.13 0.12 0.19 -0.18 0.17 0.26 9 1 -0.01 -0.21 -0.03 -0.04 -0.54 -0.07 0.03 0.45 0.06 10 1 -0.02 0.02 0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 11 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.03 -0.11 -0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 14 1 -0.16 -0.17 0.27 0.07 0.07 -0.11 0.07 0.07 -0.11 15 1 0.16 -0.17 -0.27 0.07 -0.07 -0.11 -0.07 0.07 0.11 16 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 37 38 39 A A A Frequencies -- 3334.7958 3348.1007 3395.5447 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9806 7.1997 7.5508 IR Inten -- 12.9154 14.2428 0.4536 Raman Activ -- 127.9327 227.4255 57.8541 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1592 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 4 1 0.01 -0.13 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 5 1 0.01 0.02 -0.04 0.07 0.09 -0.21 0.06 0.06 -0.17 6 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 8 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 9 1 0.01 0.13 0.01 0.01 0.19 0.02 0.01 0.14 0.01 10 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.17 11 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 12 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 13 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 14 1 0.26 0.27 -0.41 0.02 0.02 -0.04 0.16 0.17 -0.25 15 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 16 1 -0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 40 41 42 A A A Frequencies -- 3408.3298 3408.9768 3425.5191 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6124 7.6130 7.7085 IR Inten -- 12.8875 4.7777 20.2436 Raman Activ -- 14.1681 80.9109 37.7648 Depolar (P) -- 0.7500 0.7159 0.6934 Depolar (U) -- 0.8571 0.8344 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 3 1 -0.04 -0.04 0.06 -0.05 -0.05 0.07 0.01 0.01 -0.01 4 1 0.03 -0.36 0.03 0.03 -0.37 0.04 -0.01 0.08 -0.01 5 1 -0.17 -0.19 0.49 -0.17 -0.20 0.50 0.04 0.05 -0.12 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 0.05 0.04 0.01 -0.05 -0.04 0.00 0.01 0.01 8 1 0.04 -0.04 -0.06 -0.05 0.05 0.07 0.01 -0.01 -0.01 9 1 -0.03 -0.35 -0.03 0.03 0.37 0.04 -0.01 -0.08 -0.01 10 1 0.17 -0.19 -0.49 -0.17 0.20 0.50 0.04 -0.05 -0.12 11 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 12 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.06 13 1 0.02 -0.09 -0.16 0.02 -0.07 -0.12 0.06 -0.29 -0.48 14 1 0.07 0.07 -0.11 0.03 0.04 -0.05 0.18 0.20 -0.28 15 1 -0.07 0.07 0.10 0.03 -0.04 -0.05 0.18 -0.20 -0.28 16 1 -0.02 -0.09 0.16 0.02 0.07 -0.12 0.06 0.29 -0.48 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 405.97423 497.99320 766.49627 X 0.99975 0.00000 -0.02224 Y 0.00000 1.00000 0.00000 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17393 0.11300 Rotational constants (GHZ): 4.44546 3.62403 2.35453 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.8 (Joules/Mol) 95.30013 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.61 409.15 466.82 614.26 685.43 (Kelvin) 816.46 962.31 1051.30 1135.98 1248.64 1289.72 1390.65 1503.88 1568.75 1579.72 1605.64 1648.74 1692.44 1692.83 1745.72 1771.02 1942.12 1995.68 2016.30 2069.91 2298.40 2349.72 2351.15 2432.18 2481.62 2498.19 4770.47 4775.67 4781.86 4793.61 4798.02 4817.16 4885.43 4903.82 4904.75 4928.55 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157559 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 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.199 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285901D-56 -56.543785 -130.196875 Total V=0 0.204935D+14 13.311616 30.651128 Vib (Bot) 0.694154D-69 -69.158544 -159.243433 Vib (Bot) 1 0.121146D+01 0.083311 0.191830 Vib (Bot) 2 0.674522D+00 -0.171004 -0.393751 Vib (Bot) 3 0.577824D+00 -0.238205 -0.548486 Vib (Bot) 4 0.409095D+00 -0.388176 -0.893809 Vib (Bot) 5 0.352149D+00 -0.453273 -1.043701 Vib (Bot) 6 0.271891D+00 -0.565606 -1.302355 Vib (V=0) 0.497572D+01 0.696856 1.604570 Vib (V=0) 1 0.181059D+01 0.257820 0.593653 Vib (V=0) 2 0.133963D+01 0.126985 0.292394 Vib (V=0) 3 0.126412D+01 0.101789 0.234377 Vib (V=0) 4 0.114603D+01 0.059197 0.136306 Vib (V=0) 5 0.111156D+01 0.045934 0.105767 Vib (V=0) 6 0.106914D+01 0.029036 0.066858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140917D+06 5.148962 11.855924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000566 0.000000063 0.000000748 2 6 -0.000000091 -0.000000203 -0.000000451 3 1 -0.000000057 -0.000000034 0.000000043 4 1 0.000000052 0.000000064 0.000000069 5 1 0.000000009 -0.000000270 -0.000000197 6 6 0.000000585 -0.000000081 0.000000325 7 6 -0.000000257 -0.000000378 -0.000000518 8 1 0.000000132 0.000000041 0.000000078 9 1 -0.000000062 -0.000000006 0.000000025 10 1 0.000000141 0.000000013 -0.000000057 11 6 -0.000000526 0.000000352 -0.000000036 12 6 0.000000694 0.000000378 -0.000000052 13 1 0.000000067 0.000000280 0.000000233 14 1 0.000000072 -0.000000089 -0.000000056 15 1 0.000000012 -0.000000118 -0.000000096 16 1 -0.000000203 -0.000000011 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000748 RMS 0.000000270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000565 RMS 0.000000111 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 --- -0.04990 0.00210 0.00725 0.00964 0.01102 Eigenvalues --- 0.01363 0.01404 0.01853 0.01916 0.02083 Eigenvalues --- 0.02164 0.02276 0.02539 0.03008 0.03141 Eigenvalues --- 0.04138 0.04171 0.05010 0.05454 0.06984 Eigenvalues --- 0.08091 0.08654 0.09497 0.09671 0.10051 Eigenvalues --- 0.12017 0.13413 0.14586 0.30404 0.30885 Eigenvalues --- 0.32673 0.34462 0.36710 0.39285 0.39299 Eigenvalues --- 0.39641 0.39718 0.39747 0.39872 0.44623 Eigenvalues --- 0.48356 0.55428 Eigenvectors required to have negative eigenvalues: R7 R15 D23 D5 R16 1 0.43880 0.43880 0.19199 -0.19199 0.17985 R8 A24 A12 D26 D2 1 0.17985 -0.17358 -0.17358 0.16572 -0.16572 Angle between quadratic step and forces= 74.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R2 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R3 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R4 5.47824 0.00000 0.00000 0.00000 0.00000 5.47824 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R7 4.17546 0.00000 0.00000 0.00001 0.00001 4.17547 R8 4.69558 0.00000 0.00000 0.00000 0.00000 4.69558 R9 4.50809 0.00000 0.00000 -0.00001 -0.00001 4.50808 R10 2.58895 0.00000 0.00000 0.00000 0.00000 2.58895 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 5.47826 0.00000 0.00000 -0.00002 -0.00002 5.47824 R13 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R14 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R15 4.17547 0.00000 0.00000 0.00000 0.00000 4.17547 R16 4.69559 0.00000 0.00000 -0.00001 -0.00001 4.69558 R17 4.50808 0.00000 0.00000 0.00000 0.00000 4.50808 R18 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R19 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R20 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R21 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R22 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 A1 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A2 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A3 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A4 1.73710 0.00000 0.00000 0.00000 0.00000 1.73710 A5 1.75315 0.00000 0.00000 0.00000 0.00000 1.75315 A6 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A7 2.10877 0.00000 0.00000 0.00000 0.00000 2.10878 A8 1.77316 0.00000 0.00000 0.00000 0.00000 1.77317 A9 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A10 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A11 1.52738 0.00000 0.00000 0.00000 0.00000 1.52738 A12 1.93329 0.00000 0.00000 -0.00001 -0.00001 1.93328 A13 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A14 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A15 1.75315 0.00000 0.00000 0.00000 0.00000 1.75315 A16 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A17 1.73710 0.00000 0.00000 0.00000 0.00000 1.73710 A18 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A19 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A20 1.77317 0.00000 0.00000 0.00000 0.00000 1.77317 A21 2.00106 0.00000 0.00000 0.00000 0.00000 2.00107 A22 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A23 1.52738 0.00000 0.00000 0.00000 0.00000 1.52738 A24 1.93328 0.00000 0.00000 0.00000 0.00000 1.93328 A25 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A26 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A27 1.72055 0.00000 0.00000 0.00000 0.00000 1.72055 A28 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A29 1.30817 0.00000 0.00000 0.00000 0.00000 1.30817 A30 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A31 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A32 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A33 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A34 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A35 1.72055 0.00000 0.00000 0.00000 0.00000 1.72055 A36 1.30817 0.00000 0.00000 0.00000 0.00000 1.30817 A37 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A38 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A39 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A40 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A41 1.31436 0.00000 0.00000 0.00001 0.00001 1.31437 A42 1.31437 0.00000 0.00000 0.00000 0.00000 1.31437 D1 -0.09269 0.00000 0.00000 0.00000 0.00000 -0.09269 D2 -2.79397 0.00000 0.00000 -0.00001 -0.00001 -2.79398 D3 1.88083 0.00000 0.00000 0.00000 0.00000 1.88083 D4 -2.99972 0.00000 0.00000 0.00000 0.00000 -2.99972 D5 0.58218 0.00000 0.00000 -0.00001 -0.00001 0.58217 D6 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90849 0.00000 0.00000 0.00000 0.00000 2.90849 D9 1.04313 0.00000 0.00000 0.00000 0.00000 1.04313 D10 -2.90848 0.00000 0.00000 0.00000 0.00000 -2.90849 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.86536 0.00000 0.00000 0.00000 0.00000 -1.86536 D13 -1.04313 0.00000 0.00000 0.00000 0.00000 -1.04313 D14 1.86535 0.00000 0.00000 0.00000 0.00000 1.86536 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.09259 0.00000 0.00000 0.00000 0.00000 -3.09259 D17 1.07370 0.00000 0.00000 0.00000 0.00000 1.07369 D18 0.88232 0.00000 0.00000 0.00000 0.00000 0.88231 D19 3.01356 0.00000 0.00000 0.00000 0.00000 3.01356 D20 3.06346 0.00000 0.00000 0.00000 0.00000 3.06346 D21 -1.08848 0.00000 0.00000 0.00000 0.00000 -1.08848 D22 2.99972 0.00000 0.00000 0.00000 0.00000 2.99972 D23 -0.58218 0.00000 0.00000 0.00000 0.00000 -0.58217 D24 1.02620 0.00000 0.00000 0.00000 0.00000 1.02620 D25 0.09269 0.00000 0.00000 0.00000 0.00000 0.09269 D26 2.79398 0.00000 0.00000 0.00000 0.00000 2.79398 D27 -1.88083 0.00000 0.00000 0.00000 0.00000 -1.88083 D28 -1.07369 0.00000 0.00000 0.00000 0.00000 -1.07369 D29 3.09259 0.00000 0.00000 0.00000 0.00000 3.09259 D30 -0.88231 0.00000 0.00000 0.00000 0.00000 -0.88231 D31 -3.01355 0.00000 0.00000 -0.00001 -0.00001 -3.01356 D32 -3.06345 0.00000 0.00000 0.00000 0.00000 -3.06346 D33 1.08849 0.00000 0.00000 -0.00001 -0.00001 1.08848 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.43977 0.00000 0.00000 0.00000 0.00000 -0.43976 D36 -1.79266 0.00000 0.00000 0.00000 0.00000 -1.79266 D37 1.81086 0.00000 0.00000 0.00000 0.00000 1.81086 D38 0.43976 0.00000 0.00000 0.00000 0.00000 0.43976 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -1.35290 0.00000 0.00000 0.00000 0.00000 -1.35290 D41 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 D42 -1.81087 0.00000 0.00000 0.00001 0.00001 -1.81086 D43 -2.25063 0.00000 0.00000 0.00001 0.00001 -2.25062 D44 2.67966 0.00000 0.00000 0.00001 0.00001 2.67966 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D46 1.79266 0.00000 0.00000 0.00001 0.00001 1.79266 D47 1.35289 0.00000 0.00000 0.00001 0.00001 1.35290 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -2.67967 0.00000 0.00000 0.00000 0.00000 -2.67966 D50 -0.58479 0.00000 0.00000 0.00000 0.00000 -0.58478 D51 1.50556 0.00000 0.00000 0.00000 0.00000 1.50555 D52 -2.07777 0.00000 0.00000 0.00000 0.00000 -2.07776 D53 0.58478 0.00000 0.00000 0.00000 0.00000 0.58478 D54 -1.50556 0.00000 0.00000 0.00000 0.00000 -1.50555 D55 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-6.226552D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R4 R(1,16) 2.899 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0708 -DE/DX = 0.0 ! ! R7 R(2,12) 2.2096 -DE/DX = 0.0 ! ! R8 R(2,16) 2.4848 -DE/DX = 0.0 ! ! R9 R(5,12) 2.3856 -DE/DX = 0.0 ! ! R10 R(6,7) 1.37 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R12 R(6,13) 2.899 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R15 R(7,11) 2.2096 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4848 -DE/DX = 0.0 ! ! R17 R(10,11) 2.3856 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3759 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0738 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0738 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9158 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4719 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.2738 -DE/DX = 0.0 ! ! A4 A(3,1,16) 99.5285 -DE/DX = 0.0 ! ! A5 A(6,1,16) 100.4484 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.962 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.8238 -DE/DX = 0.0 ! ! A8 A(1,2,12) 101.5949 -DE/DX = 0.0 ! ! A9 A(4,2,5) 114.6526 -DE/DX = 0.0 ! ! A10 A(4,2,12) 103.4287 -DE/DX = 0.0 ! ! A11 A(4,2,16) 87.5122 -DE/DX = 0.0 ! ! A12 A(5,2,16) 110.7693 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.4718 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.2739 -DE/DX = 0.0 ! ! A15 A(1,6,13) 100.4483 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.9158 -DE/DX = 0.0 ! ! A17 A(8,6,13) 99.5286 -DE/DX = 0.0 ! ! A18 A(6,7,9) 119.962 -DE/DX = 0.0 ! ! A19 A(6,7,10) 120.8239 -DE/DX = 0.0 ! ! A20 A(6,7,11) 101.595 -DE/DX = 0.0 ! ! A21 A(9,7,10) 114.6526 -DE/DX = 0.0 ! ! A22 A(9,7,11) 103.4288 -DE/DX = 0.0 ! ! A23 A(9,7,13) 87.5122 -DE/DX = 0.0 ! ! A24 A(10,7,13) 110.7689 -DE/DX = 0.0 ! ! A25 A(7,11,12) 109.1419 -DE/DX = 0.0 ! ! A26 A(7,11,14) 91.0166 -DE/DX = 0.0 ! ! A27 A(10,11,12) 98.5803 -DE/DX = 0.0 ! ! A28 A(10,11,13) 117.6411 -DE/DX = 0.0 ! ! A29 A(10,11,14) 74.9525 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.9759 -DE/DX = 0.0 ! ! A31 A(12,11,14) 119.7541 -DE/DX = 0.0 ! ! A32 A(13,11,14) 115.167 -DE/DX = 0.0 ! ! A33 A(2,12,11) 109.1421 -DE/DX = 0.0 ! ! A34 A(2,12,15) 91.0164 -DE/DX = 0.0 ! ! A35 A(5,12,11) 98.5803 -DE/DX = 0.0 ! ! A36 A(5,12,15) 74.9525 -DE/DX = 0.0 ! ! A37 A(5,12,16) 117.641 -DE/DX = 0.0 ! ! A38 A(11,12,15) 119.7541 -DE/DX = 0.0 ! ! A39 A(11,12,16) 119.9759 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.167 -DE/DX = 0.0 ! ! A41 A(6,13,11) 75.3073 -DE/DX = 0.0 ! ! A42 A(1,16,12) 75.3076 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -5.3106 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -160.083 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 107.7635 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -171.8713 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 33.3564 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) -58.7971 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.644 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 59.7669 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -166.6439 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -106.877 -DE/DX = 0.0 ! ! D13 D(16,1,6,7) -59.767 -DE/DX = 0.0 ! ! D14 D(16,1,6,8) 106.8769 -DE/DX = 0.0 ! ! D15 D(16,1,6,13) -0.0002 -DE/DX = 0.0 ! ! D16 D(3,1,16,12) -177.1922 -DE/DX = 0.0 ! ! D17 D(6,1,16,12) 61.5182 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) 50.5531 -DE/DX = 0.0 ! ! D19 D(1,2,12,15) 172.6644 -DE/DX = 0.0 ! ! D20 D(4,2,12,11) 175.5232 -DE/DX = 0.0 ! ! D21 D(4,2,12,15) -62.3654 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 171.8713 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) -33.3563 -DE/DX = 0.0 ! ! D24 D(1,6,7,11) 58.797 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 5.3107 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) 160.0832 -DE/DX = 0.0 ! ! D27 D(8,6,7,11) -107.7636 -DE/DX = 0.0 ! ! D28 D(1,6,13,11) -61.5179 -DE/DX = 0.0 ! ! D29 D(8,6,13,11) 177.1924 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) -50.5526 -DE/DX = 0.0 ! ! D31 D(6,7,11,14) -172.664 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) -175.5228 -DE/DX = 0.0 ! ! D33 D(9,7,11,14) 62.3658 -DE/DX = 0.0 ! ! D34 D(7,11,12,2) -0.0003 -DE/DX = 0.0 ! ! D35 D(7,11,12,5) -25.1968 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -102.7121 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 103.7545 -DE/DX = 0.0 ! ! D38 D(10,11,12,2) 25.1964 -DE/DX = 0.0 ! ! D39 D(10,11,12,5) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) -77.5155 -DE/DX = 0.0 ! ! D41 D(10,11,12,16) 128.9512 -DE/DX = 0.0 ! ! D42 D(13,11,12,2) -103.755 -DE/DX = 0.0 ! ! D43 D(13,11,12,5) -128.9516 -DE/DX = 0.0 ! ! D44 D(13,11,12,15) 153.5331 -DE/DX = 0.0 ! ! D45 D(13,11,12,16) -0.0003 -DE/DX = 0.0 ! ! D46 D(14,11,12,2) 102.7117 -DE/DX = 0.0 ! ! D47 D(14,11,12,5) 77.5151 -DE/DX = 0.0 ! ! D48 D(14,11,12,15) -0.0002 -DE/DX = 0.0 ! ! D49 D(14,11,12,16) -153.5336 -DE/DX = 0.0 ! ! D50 D(10,11,13,6) -33.5059 -DE/DX = 0.0 ! ! D51 D(12,11,13,6) 86.262 -DE/DX = 0.0 ! ! D52 D(14,11,13,6) -119.0472 -DE/DX = 0.0 ! ! D53 D(5,12,16,1) 33.5056 -DE/DX = 0.0 ! ! D54 D(11,12,16,1) -86.2622 -DE/DX = 0.0 ! ! 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COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 8 16:07:06 2013.