Entering Link 1 = C:\G03W\l1.exe PID= 3320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/jwp108/YR 3 Module 3/Dielsalder 2/2 ts/tsberny_nomodre dundant_a.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,modredundant) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 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=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 5 B14 4 A13 3 D12 0 H 2 B15 1 A14 6 D13 0 Variables: B1 1.50225 B2 2.2 B3 1.53348 B4 2.2 B5 1.34425 B6 1.09248 B7 1.07 B8 1.1193 B9 1.13063 B10 1.09248 B11 1.07 B12 1.13049 B13 1.11894 B14 1.07 B15 1.07 A1 112.05757 A2 100.86694 A3 106.28678 A4 113.98744 A5 126.0558 A6 120.00247 A7 113.22564 A8 109.13332 A9 126.0558 A10 102.05802 A11 109.09452 A12 113.28464 A13 56.25536 A14 119.99753 D1 -57.71987 D2 0. D3 64.82038 D4 179.94165 D5 179.95541 D6 -176.25158 D7 -122.16218 D8 179.94165 D9 -174.72753 D10 122.31303 D11 60.77815 D12 -56.55233 D13 -0.054 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3442 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1193 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1189 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3788 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.8699 calculate D2E/DX2 analytically ! ! R12 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1306 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.1305 calculate D2E/DX2 analytically ! ! R15 R(4,15) 1.8357 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.2839 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.5025 calculate D2E/DX2 analytically ! ! R18 R(5,12) 1.07 calculate D2E/DX2 analytically ! ! R19 R(5,15) 1.07 calculate D2E/DX2 analytically ! ! R20 R(6,11) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.9874 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9567 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 126.0558 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.0576 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0025 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9975 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 98.8084 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 120.0 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 100.8669 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 113.2256 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 113.2846 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 55.0307 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.8988 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8476 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 107.6668 calculate D2E/DX2 analytically ! ! A16 A(9,3,15) 107.8568 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 98.4567 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 144.1517 calculate D2E/DX2 analytically ! ! A19 A(14,3,16) 142.063 calculate D2E/DX2 analytically ! ! A20 A(15,3,16) 33.1776 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 106.2868 calculate D2E/DX2 analytically ! ! A22 A(3,4,10) 109.1333 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 109.0945 calculate D2E/DX2 analytically ! ! A24 A(5,4,10) 113.0048 calculate D2E/DX2 analytically ! ! A25 A(5,4,13) 113.1489 calculate D2E/DX2 analytically ! ! A26 A(5,4,16) 56.4238 calculate D2E/DX2 analytically ! ! A27 A(10,4,13) 106.1097 calculate D2E/DX2 analytically ! ! A28 A(10,4,15) 98.0545 calculate D2E/DX2 analytically ! ! A29 A(10,4,16) 107.8029 calculate D2E/DX2 analytically ! ! A30 A(13,4,15) 142.0526 calculate D2E/DX2 analytically ! ! A31 A(13,4,16) 145.7452 calculate D2E/DX2 analytically ! ! A32 A(15,4,16) 34.9026 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 110.2729 calculate D2E/DX2 analytically ! ! A34 A(4,5,12) 102.058 calculate D2E/DX2 analytically ! ! A35 A(6,5,12) 119.9975 calculate D2E/DX2 analytically ! ! A36 A(6,5,15) 120.0025 calculate D2E/DX2 analytically ! ! A37 A(12,5,15) 120.0 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 113.9825 calculate D2E/DX2 analytically ! ! A39 A(1,6,11) 126.0558 calculate D2E/DX2 analytically ! ! A40 A(5,6,11) 119.9616 calculate D2E/DX2 analytically ! ! A41 A(3,15,5) 116.6127 calculate D2E/DX2 analytically ! ! A42 A(2,16,4) 115.4756 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8204 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9554 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -0.054 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -115.0695 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0655 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -179.9439 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0596 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 179.9417 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.9416 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,11) -0.1763 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7199 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -176.2516 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 60.7781 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,15) -80.1058 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 174.7806 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 56.2489 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -66.7214 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,15) 152.3947 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,4) 62.0563 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,4) -117.9531 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -122.1622 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) 122.313 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 120.2075 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -1.9546 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,13) -117.4794 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,5) -120.2532 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,10) 117.5847 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,13) 2.0599 calculate D2E/DX2 analytically ! ! D30 D(2,3,15,5) 87.7813 calculate D2E/DX2 analytically ! ! D31 D(9,3,15,5) -165.9423 calculate D2E/DX2 analytically ! ! D32 D(14,3,15,5) 6.0802 calculate D2E/DX2 analytically ! ! D33 D(16,3,15,5) 116.2031 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 56.6704 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) -174.7275 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 176.3416 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,12) -55.0564 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -63.0364 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,12) 65.5657 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) 79.6315 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,12) -151.7665 calculate D2E/DX2 analytically ! ! D42 D(5,4,16,2) -89.3014 calculate D2E/DX2 analytically ! ! D43 D(10,4,16,2) 164.4679 calculate D2E/DX2 analytically ! ! D44 D(13,4,16,2) -7.1445 calculate D2E/DX2 analytically ! ! D45 D(15,4,16,2) -117.2491 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -61.9857 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,11) 118.1244 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,1) 179.9554 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,11) 0.0655 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,1) -0.054 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,11) -179.9439 calculate D2E/DX2 analytically ! ! D52 D(6,5,15,3) -60.2025 calculate D2E/DX2 analytically ! ! D53 D(12,5,15,3) 119.7881 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.502250 3 6 0 2.038975 0.000000 2.328434 4 6 0 2.608958 -1.273226 1.691589 5 6 0 0.996076 -2.122084 0.459497 6 6 0 0.522526 -1.111449 -0.546485 7 1 0 -0.401062 0.857362 -0.545526 8 1 0 -0.393586 0.838881 2.037290 9 1 0 2.062619 -0.067245 3.445462 10 1 0 2.955640 -1.973209 2.508994 11 1 0 0.618892 -1.318543 -1.614822 12 1 0 1.428344 -3.043517 0.129338 13 1 0 3.531237 -1.007080 1.094455 14 1 0 2.637349 0.897002 2.029500 15 1 0 0.901188 -1.920313 1.506007 16 1 0 0.393468 -0.838988 2.037210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502250 0.000000 3 C 3.095000 2.200000 0.000000 4 C 3.359947 2.909229 1.533478 0.000000 5 C 2.388837 2.565685 3.013935 2.200000 0.000000 6 C 1.344246 2.388654 3.435127 3.064041 1.502541 7 H 1.092483 2.255949 3.866328 4.313271 3.440808 8 H 2.238120 1.070000 2.589564 3.687245 3.631516 9 H 4.016233 2.834606 1.119300 2.197486 3.778342 10 H 4.350220 3.693629 2.183215 1.130626 2.839453 11 H 2.174680 3.440599 4.393684 3.859375 2.256268 12 H 3.364505 3.631536 3.804194 2.639775 1.070000 13 H 3.831668 3.694610 2.182604 1.130488 2.841381 14 H 3.446606 2.835175 1.118940 2.196560 3.778037 15 H 2.601499 2.121263 2.378770 1.835658 1.070000 16 H 2.238067 1.070000 1.869868 2.283947 2.121002 6 7 8 9 10 6 C 0.000000 7 H 2.174680 0.000000 8 H 3.364364 2.582893 0.000000 9 H 4.404304 4.780440 2.972702 0.000000 10 H 3.999828 5.348801 4.398599 2.303727 0.000000 11 H 1.092483 2.630260 4.360908 5.408935 4.784855 12 H 2.238332 4.361081 4.693904 4.500798 3.023401 13 H 3.428691 4.650662 4.438553 2.927006 1.807108 14 H 3.891279 3.982998 3.031503 1.806942 2.927342 15 H 2.238386 3.690545 3.093841 2.923058 2.286822 16 H 2.601225 3.190518 1.853294 2.316209 2.841437 11 12 13 14 15 11 H 0.000000 12 H 2.583185 0.000000 13 H 3.989855 3.082319 0.000000 14 H 4.718462 4.538722 2.301928 0.000000 15 H 3.190830 1.853294 2.814344 3.350457 0.000000 16 H 3.690275 3.093686 3.280646 2.837027 1.307371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.457042 -0.731839 0.302214 2 6 0 -0.345653 -1.277179 -0.548771 3 6 0 1.637003 -0.721522 0.226031 4 6 0 1.528312 0.808098 0.228075 5 6 0 -0.481994 1.284796 -0.527852 6 6 0 -1.528145 0.610475 0.313866 7 1 0 -2.116302 -1.415380 0.842276 8 1 0 -0.200769 -2.334470 -0.626514 9 1 0 2.478197 -1.061155 -0.429619 10 1 0 2.354722 1.239192 -0.411863 11 1 0 -2.257103 1.211026 0.862936 12 1 0 -0.450643 2.352622 -0.588375 13 1 0 1.711249 1.190443 1.276096 14 1 0 1.833056 -1.108185 1.257574 15 1 0 0.231723 0.697216 -1.066608 16 1 0 0.300984 -0.608276 -1.077285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8726161 3.0727713 2.1874142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8985367220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.459826496 A.U. after 16 cycles Convg = 0.6545D-09 -V/T = 2.0053 S**2 = 0.0000 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 70.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -11.19218 -11.19188 -11.19153 -11.19067 -11.18591 Alpha occ. eigenvalues -- -11.18476 -1.09912 -0.99879 -0.93644 -0.87734 Alpha occ. eigenvalues -- -0.78253 -0.71127 -0.69317 -0.63278 -0.58367 Alpha occ. eigenvalues -- -0.54559 -0.53593 -0.51000 -0.49914 -0.46145 Alpha occ. eigenvalues -- -0.45266 -0.30278 -0.29330 Alpha virt. eigenvalues -- 0.12229 0.13599 0.24730 0.27617 0.28944 Alpha virt. eigenvalues -- 0.30282 0.33480 0.34680 0.34958 0.37728 Alpha virt. eigenvalues -- 0.38767 0.41149 0.41640 0.44687 0.49194 Alpha virt. eigenvalues -- 0.59669 0.68549 0.87704 0.89458 0.95562 Alpha virt. eigenvalues -- 0.98027 0.99956 1.01277 1.03328 1.04544 Alpha virt. eigenvalues -- 1.05378 1.09250 1.09431 1.18085 1.18693 Alpha virt. eigenvalues -- 1.22407 1.24230 1.28126 1.29948 1.31963 Alpha virt. eigenvalues -- 1.32280 1.34742 1.35944 1.37675 1.40607 Alpha virt. eigenvalues -- 1.42960 1.44515 1.58903 1.60737 1.71940 Alpha virt. eigenvalues -- 1.73480 1.83473 2.01429 2.05295 2.27185 Alpha virt. eigenvalues -- 2.54064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263351 0.414914 -0.011057 -0.005461 -0.108628 0.418086 2 C 0.414914 5.300757 0.141330 -0.033312 -0.072614 -0.108539 3 C -0.011057 0.141330 5.521352 0.301559 -0.026393 -0.003919 4 C -0.005461 -0.033312 0.301559 5.552465 0.140806 -0.012855 5 C -0.108628 -0.072614 -0.026393 0.140806 5.301224 0.413612 6 C 0.418086 -0.108539 -0.003919 -0.012855 0.413612 5.261616 7 H 0.394626 -0.023408 -0.000101 -0.000038 0.002047 -0.029743 8 H -0.037645 0.389318 -0.007004 0.000428 0.001021 0.002685 9 H 0.000270 -0.006911 0.368217 -0.050139 0.000888 -0.000002 10 H 0.000013 0.001207 -0.052824 0.365027 -0.007872 0.000305 11 H -0.029560 0.002044 -0.000027 -0.000092 -0.023503 0.394310 12 H 0.002679 0.001007 0.000302 -0.005829 0.389343 -0.037695 13 H 0.000205 0.001072 -0.045685 0.379698 -0.004447 -0.001097 14 H -0.000966 -0.004152 0.381099 -0.043524 0.000726 0.000162 15 H 0.003369 -0.017739 -0.016794 -0.060499 0.406343 -0.049288 16 H -0.049690 0.408116 -0.055841 -0.020415 -0.018113 0.003376 7 8 9 10 11 12 1 C 0.394626 -0.037645 0.000270 0.000013 -0.029560 0.002679 2 C -0.023408 0.389318 -0.006911 0.001207 0.002044 0.001007 3 C -0.000101 -0.007004 0.368217 -0.052824 -0.000027 0.000302 4 C -0.000038 0.000428 -0.050139 0.365027 -0.000092 -0.005829 5 C 0.002047 0.001021 0.000888 -0.007872 -0.023503 0.389343 6 C -0.029743 0.002685 -0.000002 0.000305 0.394310 -0.037695 7 H 0.418793 -0.000199 0.000000 0.000000 -0.000661 -0.000029 8 H -0.000199 0.441382 0.000044 -0.000011 -0.000029 -0.000009 9 H 0.000000 0.000044 0.522976 -0.003851 0.000000 -0.000008 10 H 0.000000 -0.000011 -0.003851 0.533897 0.000000 0.000096 11 H -0.000661 -0.000029 0.000000 0.000000 0.418373 -0.000181 12 H -0.000029 -0.000009 -0.000008 0.000096 -0.000181 0.441612 13 H 0.000001 -0.000007 0.003216 -0.032963 0.000025 -0.000247 14 H 0.000026 -0.000293 -0.032949 0.003221 0.000000 -0.000003 15 H 0.000023 0.000680 0.000938 -0.003528 0.000860 -0.018589 16 H 0.000875 -0.018924 -0.003352 0.000996 0.000019 0.000673 13 14 15 16 1 C 0.000205 -0.000966 0.003369 -0.049690 2 C 0.001072 -0.004152 -0.017739 0.408116 3 C -0.045685 0.381099 -0.016794 -0.055841 4 C 0.379698 -0.043524 -0.060499 -0.020415 5 C -0.004447 0.000726 0.406343 -0.018113 6 C -0.001097 0.000162 -0.049288 0.003376 7 H 0.000001 0.000026 0.000023 0.000875 8 H -0.000007 -0.000293 0.000680 -0.018924 9 H 0.003216 -0.032949 0.000938 -0.003352 10 H -0.032963 0.003221 -0.003528 0.000996 11 H 0.000025 0.000000 0.000860 0.000019 12 H -0.000247 -0.000003 -0.018589 0.000673 13 H 0.493484 -0.005185 0.002032 -0.000005 14 H -0.005185 0.487337 -0.000069 0.002001 15 H 0.002032 -0.000069 0.476631 -0.000319 16 H -0.000005 0.002001 -0.000319 0.482553 Mulliken atomic charges: 1 1 C -0.254504 2 C -0.393090 3 C -0.494212 4 C -0.507820 5 C -0.394440 6 C -0.251014 7 H 0.237789 8 H 0.228565 9 H 0.200666 10 H 0.196287 11 H 0.238421 12 H 0.226878 13 H 0.209903 14 H 0.212570 15 H 0.275949 16 H 0.268051 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016716 2 C 0.103526 3 C -0.080976 4 C -0.101630 5 C 0.108388 6 C -0.012593 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.037981 2 C -0.083363 3 C 0.030079 4 C 0.037453 5 C -0.078843 6 C -0.032910 7 H 0.055863 8 H 0.044947 9 H -0.046206 10 H -0.053819 11 H 0.056226 12 H 0.041586 13 H -0.060726 14 H -0.057882 15 H 0.098437 16 H 0.087141 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017882 2 C 0.048724 3 C -0.074010 4 C -0.077092 5 C 0.061180 6 C 0.023316 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 632.6389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4381 Y= -0.0007 Z= 0.3126 Tot= 0.5382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4567 YY= -37.8605 ZZ= -40.8086 XY= -0.1894 XZ= -3.1237 YZ= -0.2029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2519 YY= 0.8481 ZZ= -2.1001 XY= -0.1894 XZ= -3.1237 YZ= -0.2029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6593 YYY= -0.4145 ZZZ= 3.6524 XYY= -4.2631 XXY= 0.1337 XXZ= 6.1854 XZZ= 3.4747 YZZ= 0.0260 YYZ= 0.5659 XYZ= 0.1398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.1104 YYYY= -279.9920 ZZZZ= -106.5080 XXXY= -1.9253 XXXZ= -21.3705 YYYX= -0.8159 YYYZ= -0.9699 ZZZX= -1.8763 ZZZY= -0.2021 XXYY= -121.9433 XXZZ= -92.5781 YYZZ= -68.3420 XXYZ= -0.4187 YYXZ= -5.0490 ZZXY= -0.0303 N-N= 2.218985367220D+02 E-N=-9.808422991413D+02 KE= 2.302313653038D+02 Exact polarizability: 94.238 -0.364 72.502 -0.760 -0.262 43.707 Approx polarizability: 90.170 -0.799 70.919 -2.824 -0.422 40.742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007040898 0.013001915 0.066960038 2 6 0.049905482 0.047579344 -0.023865061 3 6 0.044654799 -0.009234327 -0.021110985 4 6 0.044440016 0.043493897 0.014792910 5 6 0.054059289 0.036714186 -0.031270168 6 6 0.022888997 -0.054527994 0.034600632 7 1 0.006811627 -0.013289884 0.007653549 8 1 -0.007587465 -0.004153854 0.001289817 9 1 -0.023136164 0.001863747 -0.024671616 10 1 -0.024126803 0.002281916 -0.029292062 11 1 -0.001405220 0.004062798 0.016171502 12 1 -0.004004363 -0.002619001 0.001960269 13 1 -0.034219967 -0.014077097 0.001944719 14 1 -0.027548530 -0.015722351 -0.001153195 15 1 -0.033776125 -0.045576009 -0.019829937 16 1 -0.059914674 0.010202715 0.005819589 ------------------------------------------------------------------- Cartesian Forces: Max 0.066960038 RMS 0.028706906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063638845 RMS 0.015270547 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. Eigenvalues --- -0.06978 -0.00917 0.00164 0.00578 0.01050 Eigenvalues --- 0.01250 0.01389 0.01729 0.01773 0.01941 Eigenvalues --- 0.01979 0.02229 0.02542 0.02759 0.03206 Eigenvalues --- 0.03464 0.04130 0.04253 0.04960 0.05382 Eigenvalues --- 0.05754 0.06739 0.07281 0.08305 0.12012 Eigenvalues --- 0.12564 0.13494 0.15685 0.17326 0.21271 Eigenvalues --- 0.23772 0.27630 0.28468 0.29767 0.30526 Eigenvalues --- 0.31933 0.33529 0.35572 0.35742 0.40961 Eigenvalues --- 0.40997 0.562691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17750 0.10454 0.00049 0.49945 0.00096 R6 R7 R8 R9 R10 1 0.01642 -0.22349 -0.00206 -0.00381 -0.00249 R11 R12 R13 R14 R15 1 0.06811 0.50028 -0.00213 -0.00405 0.05247 R16 R17 R18 R19 R20 1 -0.01262 -0.17749 0.00098 0.01983 0.00058 A1 A2 A3 A4 A5 1 0.00463 0.01409 -0.01868 0.06389 0.01084 A6 A7 A8 A9 A10 1 0.01846 -0.02031 -0.02928 -0.01134 -0.02864 A11 A12 A13 A14 A15 1 -0.04273 -0.04921 0.02319 0.03681 0.02338 A16 A17 A18 A19 A20 1 0.03087 0.01793 -0.03977 -0.10969 0.00861 A21 A22 A23 A24 A25 1 0.00491 0.01565 0.03043 -0.03349 -0.04162 A26 A27 A28 A29 A30 1 -0.04995 0.02761 0.01620 0.02783 -0.11430 A31 A32 A33 A34 A35 1 -0.04030 0.00907 0.05745 -0.00729 0.00892 A36 A37 A38 A39 A40 1 0.00817 -0.01712 0.00481 -0.01949 0.01464 A41 A42 D1 D2 D3 1 0.19300 0.17694 -0.03806 -0.00500 0.14273 D4 D5 D6 D7 D8 1 -0.05920 -0.02614 0.12159 -0.00116 -0.02474 D9 D10 D11 D12 D13 1 0.02154 -0.00204 0.03759 0.02993 0.05492 D14 D15 D16 D17 D18 1 0.07045 0.00511 -0.00255 0.02245 0.03797 D19 D20 D21 D22 D23 1 -0.02369 0.12404 -0.00408 0.02435 -0.03390 D24 D25 D26 D27 D28 1 -0.03324 -0.00482 -0.06306 0.03535 0.06377 D29 D30 D31 D32 D33 1 0.00553 -0.07922 -0.14042 0.04116 -0.13048 D34 D35 D36 D37 D38 1 -0.03465 0.00408 -0.03153 0.00720 -0.05124 D39 D40 D41 D42 D43 1 -0.01251 -0.06958 -0.03085 0.07648 0.14064 D44 D45 D46 D47 D48 1 -0.04935 0.13379 0.04374 0.06580 -0.00168 D49 D50 D51 D52 D53 1 0.02037 -0.14983 -0.12778 0.03657 -0.11158 RFO step: Lambda0=5.051236271D-03 Lambda=-1.06714899D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03108311 RMS(Int)= 0.00062231 Iteration 2 RMS(Cart)= 0.00043722 RMS(Int)= 0.00036368 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00036368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83884 -0.06364 0.00000 -0.11171 -0.11137 2.72747 R2 2.54026 0.02875 0.00000 0.03506 0.03572 2.57598 R3 2.06449 -0.01675 0.00000 -0.01297 -0.01297 2.05153 R4 4.15740 -0.03517 0.00000 0.01283 0.01249 4.16988 R5 2.02201 0.00018 0.00000 0.00025 0.00025 2.02226 R6 2.02201 -0.01273 0.00000 -0.00646 -0.00634 2.01567 R7 2.89785 -0.03121 0.00000 -0.09202 -0.09208 2.80577 R8 2.11517 -0.02522 0.00000 -0.02556 -0.02556 2.08962 R9 2.11449 -0.02703 0.00000 -0.02738 -0.02738 2.08711 R10 4.49522 0.01945 0.00000 0.03981 0.03914 4.53437 R11 3.53354 0.00448 0.00000 0.03602 0.03700 3.57054 R12 4.15740 -0.03329 0.00000 0.01535 0.01491 4.17231 R13 2.13657 -0.02999 0.00000 -0.03216 -0.03216 2.10442 R14 2.13631 -0.03226 0.00000 -0.03434 -0.03434 2.10197 R15 3.46889 0.00985 0.00000 0.04605 0.04686 3.51575 R16 4.31603 0.02712 0.00000 0.05991 0.05909 4.37513 R17 2.83939 -0.06231 0.00000 -0.11080 -0.11057 2.72882 R18 2.02201 0.00003 0.00000 0.00019 0.00019 2.02220 R19 2.02201 -0.01386 0.00000 -0.00676 -0.00665 2.01536 R20 2.06449 -0.01671 0.00000 -0.01287 -0.01287 2.05163 A1 1.98946 0.01291 0.00000 0.02154 0.02210 2.01156 A2 2.09364 -0.00561 0.00000 0.00116 0.00084 2.09448 A3 2.20009 -0.00732 0.00000 -0.02272 -0.02304 2.17705 A4 1.95577 -0.02794 0.00000 -0.03312 -0.03317 1.92260 A5 2.09444 0.01014 0.00000 0.01597 0.01629 2.11073 A6 2.09435 -0.00901 0.00000 -0.00372 -0.00394 2.09041 A7 1.72453 0.01206 0.00000 0.01627 0.01620 1.74073 A8 2.09440 -0.00113 0.00000 -0.01225 -0.01237 2.08203 A9 1.76046 0.01403 0.00000 0.02282 0.02275 1.78321 A10 1.97616 -0.01338 0.00000 -0.03852 -0.03879 1.93737 A11 1.97719 -0.00929 0.00000 -0.03406 -0.03418 1.94301 A12 0.96047 0.01625 0.00000 0.01836 0.01825 0.97872 A13 1.93555 0.00745 0.00000 0.02507 0.02528 1.96083 A14 1.93465 -0.00308 0.00000 0.00804 0.00822 1.94288 A15 1.87914 0.00474 0.00000 0.01793 0.01652 1.89566 A16 1.88246 -0.00232 0.00000 -0.00673 -0.00651 1.87595 A17 1.71839 -0.01462 0.00000 -0.03672 -0.03720 1.68119 A18 2.51592 -0.00208 0.00000 -0.00525 -0.00561 2.51031 A19 2.47947 -0.00623 0.00000 -0.03348 -0.03433 2.44513 A20 0.57906 0.01939 0.00000 0.03097 0.03074 0.60980 A21 1.85505 0.00953 0.00000 0.01317 0.01285 1.86790 A22 1.90474 0.01050 0.00000 0.03033 0.03047 1.93521 A23 1.90406 -0.00131 0.00000 0.01211 0.01232 1.91638 A24 1.97231 -0.01288 0.00000 -0.03741 -0.03755 1.93475 A25 1.97482 -0.00933 0.00000 -0.03434 -0.03438 1.94044 A26 0.98478 0.01488 0.00000 0.01477 0.01466 0.99944 A27 1.85196 0.00426 0.00000 0.01942 0.01799 1.86996 A28 1.71137 -0.01442 0.00000 -0.03673 -0.03702 1.67436 A29 1.88152 -0.00158 0.00000 -0.00646 -0.00624 1.87528 A30 2.47929 -0.00700 0.00000 -0.03569 -0.03630 2.44299 A31 2.54373 -0.00225 0.00000 -0.00669 -0.00711 2.53662 A32 0.60916 0.01847 0.00000 0.02770 0.02747 0.63664 A33 1.92462 -0.02648 0.00000 -0.02936 -0.02942 1.89520 A34 1.78125 0.00885 0.00000 0.01075 0.01070 1.79195 A35 2.09435 0.01145 0.00000 0.01684 0.01711 2.11146 A36 2.09444 -0.00829 0.00000 -0.00277 -0.00295 2.09149 A37 2.09440 -0.00317 0.00000 -0.01406 -0.01418 2.08021 A38 1.98937 0.01428 0.00000 0.02306 0.02353 2.01290 A39 2.20009 -0.00795 0.00000 -0.02320 -0.02347 2.17662 A40 2.09372 -0.00632 0.00000 0.00016 -0.00011 2.09362 A41 2.03528 -0.02845 0.00000 -0.04099 -0.04087 1.99441 A42 2.01543 -0.02609 0.00000 -0.03733 -0.03722 1.97821 D1 1.13133 -0.00618 0.00000 -0.01861 -0.01813 1.11320 D2 3.14081 -0.00562 0.00000 -0.01243 -0.01229 3.12853 D3 -0.00094 -0.01208 0.00000 -0.01729 -0.01735 -0.01829 D4 -2.00834 -0.00040 0.00000 -0.00603 -0.00561 -2.01395 D5 0.00114 0.00016 0.00000 0.00015 0.00023 0.00137 D6 -3.14061 -0.00630 0.00000 -0.00471 -0.00483 3.13774 D7 0.00104 -0.00053 0.00000 -0.00109 -0.00104 0.00000 D8 3.14057 0.00592 0.00000 0.01237 0.01210 -3.13051 D9 3.14057 -0.00672 0.00000 -0.01454 -0.01419 3.12638 D10 -0.00308 -0.00027 0.00000 -0.00108 -0.00106 -0.00413 D11 -1.00740 0.00863 0.00000 0.02088 0.02090 -0.98650 D12 -3.07617 -0.00242 0.00000 -0.00478 -0.00408 -3.08025 D13 1.06078 0.00914 0.00000 0.02851 0.02811 1.08889 D14 -1.39811 0.00921 0.00000 0.01852 0.01864 -1.37947 D15 3.05050 0.00310 0.00000 0.00837 0.00842 3.05891 D16 0.98173 -0.00795 0.00000 -0.01729 -0.01656 0.96516 D17 -1.16451 0.00360 0.00000 0.01600 0.01563 -1.14888 D18 2.65979 0.00368 0.00000 0.00601 0.00616 2.66595 D19 1.08309 -0.00637 0.00000 -0.00242 -0.00236 1.08073 D20 -2.05867 -0.01284 0.00000 -0.00727 -0.00734 -2.06601 D21 0.00000 0.00105 0.00000 0.00178 0.00172 0.00172 D22 -2.13213 0.00492 0.00000 0.02173 0.02177 -2.11036 D23 2.13477 -0.00522 0.00000 -0.02475 -0.02495 2.10981 D24 2.09802 -0.00338 0.00000 -0.01909 -0.01903 2.07898 D25 -0.03411 0.00048 0.00000 0.00086 0.00102 -0.03310 D26 -2.05040 -0.00965 0.00000 -0.04562 -0.04571 -2.09611 D27 -2.09881 0.00542 0.00000 0.02506 0.02505 -2.07376 D28 2.05224 0.00929 0.00000 0.04501 0.04510 2.09734 D29 0.03595 -0.00084 0.00000 -0.00146 -0.00162 0.03433 D30 1.53207 0.01056 0.00000 0.00085 0.00071 1.53278 D31 -2.89624 -0.00225 0.00000 -0.03975 -0.03996 -2.93620 D32 0.10612 0.00225 0.00000 0.03440 0.03415 0.14027 D33 2.02813 0.00957 0.00000 0.00019 -0.00010 2.02802 D34 0.98909 -0.00938 0.00000 -0.02142 -0.02146 0.96762 D35 -3.04957 -0.00490 0.00000 -0.01085 -0.01082 -3.06039 D36 3.07774 0.00234 0.00000 0.00291 0.00225 3.07999 D37 -0.96092 0.00682 0.00000 0.01348 0.01289 -0.94802 D38 -1.10019 -0.00864 0.00000 -0.02509 -0.02491 -1.12511 D39 1.14434 -0.00416 0.00000 -0.01452 -0.01427 1.13007 D40 1.38983 -0.00884 0.00000 -0.01731 -0.01756 1.37227 D41 -2.64882 -0.00436 0.00000 -0.00674 -0.00692 -2.65574 D42 -1.55860 -0.01013 0.00000 0.00118 0.00127 -1.55734 D43 2.87051 0.00238 0.00000 0.04043 0.04056 2.91107 D44 -0.12469 -0.00322 0.00000 -0.03771 -0.03731 -0.16200 D45 -2.04638 -0.01041 0.00000 -0.00053 -0.00017 -2.04655 D46 -1.08185 0.00413 0.00000 0.01341 0.01297 -1.06888 D47 2.06166 -0.00188 0.00000 0.00088 0.00054 2.06219 D48 3.14081 0.00628 0.00000 0.01150 0.01135 -3.13102 D49 0.00114 0.00027 0.00000 -0.00102 -0.00108 0.00006 D50 -0.00094 0.01287 0.00000 0.01813 0.01818 0.01724 D51 -3.14061 0.00686 0.00000 0.00560 0.00575 -3.13487 D52 -1.05073 0.00489 0.00000 -0.00038 -0.00041 -1.05115 D53 2.09070 0.01147 0.00000 0.00625 0.00630 2.09699 Item Value Threshold Converged? Maximum Force 0.063639 0.000450 NO RMS Force 0.015271 0.000300 NO Maximum Displacement 0.109089 0.001800 NO RMS Displacement 0.031095 0.001200 NO Predicted change in Energy=-3.635192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020101 -0.005206 0.057727 2 6 0 -0.008655 0.017503 1.500576 3 6 0 2.046725 -0.016211 2.302693 4 6 0 2.601942 -1.249057 1.689253 5 6 0 1.003375 -2.128890 0.446165 6 6 0 0.551384 -1.131987 -0.495699 7 1 0 -0.353030 0.844146 -0.506141 8 1 0 -0.395636 0.863249 2.029865 9 1 0 2.040309 -0.062478 3.407483 10 1 0 2.935224 -1.966804 2.472763 11 1 0 0.656895 -1.306395 -1.562066 12 1 0 1.444239 -3.044249 0.110196 13 1 0 3.494525 -0.995620 1.075809 14 1 0 2.614405 0.878304 1.990613 15 1 0 0.893169 -1.958226 1.493119 16 1 0 0.355652 -0.820486 2.050836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443314 0.000000 3 C 3.024433 2.206607 0.000000 4 C 3.297718 2.907747 1.484750 0.000000 5 C 2.372287 2.596727 2.999780 2.207893 0.000000 6 C 1.363150 2.370672 3.363331 2.998751 1.444029 7 H 1.085621 2.197464 3.793229 4.234750 3.403772 8 H 2.194624 1.070134 2.610174 3.682842 3.663090 9 H 3.912209 2.800168 1.105777 2.162340 3.756952 10 H 4.263590 3.680903 2.150155 1.113609 2.804534 11 H 2.173092 3.402270 4.304946 3.789139 2.197622 12 H 3.356591 3.663111 3.786693 2.656391 1.070102 13 H 3.753536 3.671392 2.135559 1.112317 2.808306 14 H 3.353662 2.803847 1.104451 2.148636 3.744856 15 H 2.576215 2.171831 2.399484 1.860456 1.066482 16 H 2.179394 1.066645 1.889448 2.315218 2.169432 6 7 8 9 10 6 C 0.000000 7 H 2.173286 0.000000 8 H 3.355038 2.536436 0.000000 9 H 4.312258 4.676162 2.947648 0.000000 10 H 3.897611 5.252420 4.393175 2.302397 0.000000 11 H 1.085675 2.599952 4.326331 5.306372 4.680467 12 H 2.195687 4.327778 4.726395 4.485350 2.994269 13 H 3.339208 4.548734 4.415764 2.902104 1.790949 14 H 3.805137 3.878223 3.010334 1.795042 2.903451 15 H 2.180570 3.661058 3.147989 2.928239 2.264898 16 H 2.572972 3.132309 1.843864 2.291971 2.854165 11 12 13 14 15 11 H 0.000000 12 H 2.537027 0.000000 13 H 3.886787 3.054990 0.000000 14 H 4.607199 4.504629 2.263420 0.000000 15 H 3.132869 1.842715 2.804963 3.355005 0.000000 16 H 3.657857 3.145827 3.291485 2.826920 1.376382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.406567 -0.738714 0.299302 2 6 0 -0.368708 -1.296052 -0.534592 3 6 0 1.616506 -0.696206 0.219214 4 6 0 1.516825 0.785195 0.219177 5 6 0 -0.501412 1.297210 -0.515225 6 6 0 -1.476155 0.622621 0.309411 7 1 0 -2.054130 -1.395469 0.871934 8 1 0 -0.225023 -2.354441 -0.600562 9 1 0 2.420361 -1.063521 -0.445345 10 1 0 2.301164 1.235740 -0.430397 11 1 0 -2.189471 1.200904 0.888599 12 1 0 -0.468414 2.365561 -0.566751 13 1 0 1.680529 1.173879 1.248437 14 1 0 1.794511 -1.086640 1.236901 15 1 0 0.194402 0.727144 -1.088157 16 1 0 0.263142 -0.647482 -1.098377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8711435 3.1928565 2.2384132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4008163331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.495901639 A.U. after 13 cycles Convg = 0.7087D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007830385 0.008527673 0.048576502 2 6 0.040837044 0.038476862 -0.017049338 3 6 0.049079352 -0.010483743 -0.014795729 4 6 0.044561305 0.043566470 0.019677393 5 6 0.044919069 0.028655115 -0.023567634 6 6 0.014253318 -0.041208729 0.024796572 7 1 0.004818199 -0.009384715 0.004557498 8 1 -0.005839210 -0.003138169 0.001151274 9 1 -0.022588196 0.001092521 -0.017724278 10 1 -0.021921205 -0.002181089 -0.022613630 11 1 -0.001197202 0.003463355 0.010853394 12 1 -0.002962090 -0.002095229 0.001471393 13 1 -0.027067334 -0.013376645 -0.004045561 14 1 -0.025140166 -0.008240003 -0.002827521 15 1 -0.031334818 -0.039231139 -0.014524215 16 1 -0.052587681 0.005557463 0.006063879 ------------------------------------------------------------------- Cartesian Forces: Max 0.052587681 RMS 0.024237776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044163206 RMS 0.011530059 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 Eigenvalues --- -0.07127 -0.00916 0.00164 0.00578 0.00996 Eigenvalues --- 0.01249 0.01304 0.01720 0.01764 0.01935 Eigenvalues --- 0.01972 0.02228 0.02541 0.02766 0.03203 Eigenvalues --- 0.03336 0.04131 0.04261 0.04951 0.05402 Eigenvalues --- 0.05752 0.06773 0.07275 0.08300 0.12066 Eigenvalues --- 0.12563 0.13383 0.15681 0.18435 0.21269 Eigenvalues --- 0.24490 0.27632 0.28520 0.29768 0.30561 Eigenvalues --- 0.31973 0.33523 0.35579 0.35741 0.40961 Eigenvalues --- 0.40998 0.563751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16695 0.10876 0.00045 0.50038 0.00107 R6 R7 R8 R9 R10 1 0.01387 -0.22280 -0.00221 -0.00380 0.00381 R11 R12 R13 R14 R15 1 0.07553 0.50225 -0.00219 -0.00389 0.06101 R16 R17 R18 R19 R20 1 -0.00462 -0.16728 0.00111 0.01677 0.00054 A1 A2 A3 A4 A5 1 0.00681 0.01369 -0.02023 0.06111 0.01193 A6 A7 A8 A9 A10 1 0.01567 -0.01960 -0.02694 -0.01147 -0.03160 A11 A12 A13 A14 A15 1 -0.04756 -0.04818 0.02621 0.03938 0.02154 A16 A17 A18 A19 A20 1 0.02796 0.01139 -0.04228 -0.11392 0.00987 A21 A22 A23 A24 A25 1 0.00419 0.01937 0.03387 -0.03659 -0.04708 A26 A27 A28 A29 A30 1 -0.04851 0.02637 0.00927 0.02446 -0.11833 A31 A32 A33 A34 A35 1 -0.04327 0.01027 0.05487 -0.00696 0.01030 A36 A37 A38 A39 A40 1 0.00606 -0.01552 0.00703 -0.02106 0.01424 A41 A42 D1 D2 D3 1 0.18873 0.17318 -0.03860 -0.00566 0.13973 D4 D5 D6 D7 D8 1 -0.05853 -0.02559 0.11980 -0.00114 -0.02342 D9 D10 D11 D12 D13 1 0.02020 -0.00209 0.03939 0.03010 0.05696 D14 D15 D16 D17 D18 1 0.07025 0.00611 -0.00318 0.02369 0.03697 D19 D20 D21 D22 D23 1 -0.02159 0.12151 -0.00384 0.02682 -0.03878 D24 D25 D26 D27 D28 1 -0.03548 -0.00481 -0.07042 0.04003 0.07069 D29 D30 D31 D32 D33 1 0.00509 -0.08151 -0.14470 0.04390 -0.12935 D34 D35 D36 D37 D38 1 -0.03654 0.00247 -0.03173 0.00727 -0.05327 D39 D40 D41 D42 D43 1 -0.01426 -0.06917 -0.03016 0.07888 0.14503 D44 D45 D46 D47 D48 1 -0.05175 0.13256 0.04391 0.06482 -0.00108 D49 D50 D51 D52 D53 1 0.01982 -0.14695 -0.12605 0.03364 -0.10970 RFO step: Lambda0=1.699139005D-03 Lambda=-7.72783819D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02900386 RMS(Int)= 0.00064222 Iteration 2 RMS(Cart)= 0.00045902 RMS(Int)= 0.00040507 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00040507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72747 -0.04416 0.00000 -0.07333 -0.07313 2.65434 R2 2.57598 0.02221 0.00000 0.02694 0.02729 2.60327 R3 2.05153 -0.01137 0.00000 -0.00923 -0.00923 2.04229 R4 4.16988 -0.02481 0.00000 -0.00276 -0.00317 4.16671 R5 2.02226 0.00020 0.00000 0.00047 0.00047 2.02273 R6 2.01567 -0.00810 0.00000 -0.00378 -0.00338 2.01229 R7 2.80577 -0.02495 0.00000 -0.07569 -0.07585 2.72993 R8 2.08962 -0.01762 0.00000 -0.01974 -0.01974 2.06987 R9 2.08711 -0.01880 0.00000 -0.02084 -0.02084 2.06627 R10 4.53437 0.01642 0.00000 0.05223 0.05182 4.58619 R11 3.57054 0.00635 0.00000 0.04831 0.04921 3.61975 R12 4.17231 -0.02345 0.00000 -0.00117 -0.00169 4.17062 R13 2.10442 -0.02107 0.00000 -0.02498 -0.02498 2.07943 R14 2.10197 -0.02254 0.00000 -0.02621 -0.02621 2.07577 R15 3.51575 0.01074 0.00000 0.05967 0.06032 3.57608 R16 4.37513 0.02310 0.00000 0.07453 0.07391 4.44903 R17 2.72882 -0.04342 0.00000 -0.07339 -0.07328 2.65554 R18 2.02220 0.00011 0.00000 0.00048 0.00048 2.02268 R19 2.01536 -0.00879 0.00000 -0.00403 -0.00360 2.01176 R20 2.05163 -0.01133 0.00000 -0.00917 -0.00917 2.04246 A1 2.01156 0.01020 0.00000 0.01908 0.01934 2.03091 A2 2.09448 -0.00345 0.00000 0.00240 0.00220 2.09668 A3 2.17705 -0.00682 0.00000 -0.02170 -0.02188 2.15516 A4 1.92260 -0.02086 0.00000 -0.03049 -0.03048 1.89212 A5 2.11073 0.00786 0.00000 0.01292 0.01311 2.12384 A6 2.09041 -0.00603 0.00000 -0.00016 -0.00024 2.09018 A7 1.74073 0.00930 0.00000 0.01613 0.01609 1.75682 A8 2.08203 -0.00186 0.00000 -0.01285 -0.01314 2.06889 A9 1.78321 0.01129 0.00000 0.02305 0.02310 1.80631 A10 1.93737 -0.01238 0.00000 -0.04575 -0.04613 1.89123 A11 1.94301 -0.00902 0.00000 -0.03916 -0.03926 1.90375 A12 0.97872 0.01272 0.00000 0.01912 0.01907 0.99779 A13 1.96083 0.00704 0.00000 0.02871 0.02879 1.98962 A14 1.94288 -0.00117 0.00000 0.01260 0.01277 1.95564 A15 1.89566 0.00395 0.00000 0.01842 0.01648 1.91215 A16 1.87595 -0.00207 0.00000 -0.01134 -0.01115 1.86480 A17 1.68119 -0.01327 0.00000 -0.04579 -0.04619 1.63501 A18 2.51031 -0.00155 0.00000 -0.00366 -0.00424 2.50607 A19 2.44513 -0.00694 0.00000 -0.03680 -0.03772 2.40741 A20 0.60980 0.01525 0.00000 0.02944 0.02924 0.63904 A21 1.86790 0.00715 0.00000 0.01098 0.01075 1.87866 A22 1.93521 0.00951 0.00000 0.03435 0.03429 1.96949 A23 1.91638 0.00043 0.00000 0.01752 0.01765 1.93403 A24 1.93475 -0.01183 0.00000 -0.04404 -0.04424 1.89051 A25 1.94044 -0.00904 0.00000 -0.03959 -0.03956 1.90088 A26 0.99944 0.01149 0.00000 0.01539 0.01531 1.01475 A27 1.86996 0.00374 0.00000 0.02094 0.01894 1.88889 A28 1.67436 -0.01301 0.00000 -0.04552 -0.04564 1.62872 A29 1.87528 -0.00154 0.00000 -0.01143 -0.01120 1.86408 A30 2.44299 -0.00748 0.00000 -0.03860 -0.03925 2.40373 A31 2.53662 -0.00184 0.00000 -0.00595 -0.00656 2.53006 A32 0.63664 0.01434 0.00000 0.02565 0.02548 0.66211 A33 1.89520 -0.01951 0.00000 -0.02581 -0.02579 1.86942 A34 1.79195 0.00662 0.00000 0.00953 0.00950 1.80144 A35 2.11146 0.00870 0.00000 0.01314 0.01328 2.12474 A36 2.09149 -0.00537 0.00000 0.00156 0.00146 2.09296 A37 2.08021 -0.00337 0.00000 -0.01483 -0.01509 2.06513 A38 2.01290 0.01113 0.00000 0.02015 0.02033 2.03323 A39 2.17662 -0.00722 0.00000 -0.02191 -0.02205 2.15457 A40 2.09362 -0.00397 0.00000 0.00160 0.00145 2.09507 A41 1.99441 -0.02299 0.00000 -0.05428 -0.05398 1.94043 A42 1.97821 -0.02101 0.00000 -0.04939 -0.04911 1.92910 D1 1.11320 -0.00512 0.00000 -0.01746 -0.01709 1.09611 D2 3.12853 -0.00457 0.00000 -0.01222 -0.01207 3.11645 D3 -0.01829 -0.01069 0.00000 -0.03256 -0.03264 -0.05094 D4 -2.01395 -0.00007 0.00000 -0.00118 -0.00082 -2.01478 D5 0.00137 0.00048 0.00000 0.00406 0.00420 0.00557 D6 3.13774 -0.00564 0.00000 -0.01628 -0.01638 3.12136 D7 0.00000 -0.00038 0.00000 -0.00071 -0.00064 -0.00064 D8 -3.13051 0.00504 0.00000 0.01596 0.01573 -3.11478 D9 3.12638 -0.00566 0.00000 -0.01762 -0.01727 3.10911 D10 -0.00413 -0.00024 0.00000 -0.00094 -0.00089 -0.00503 D11 -0.98650 0.00689 0.00000 0.01803 0.01790 -0.96860 D12 -3.08025 -0.00193 0.00000 -0.00713 -0.00635 -3.08661 D13 1.08889 0.00773 0.00000 0.02768 0.02712 1.11600 D14 -1.37947 0.00708 0.00000 0.01325 0.01345 -1.36602 D15 3.05891 0.00260 0.00000 0.00854 0.00848 3.06739 D16 0.96516 -0.00622 0.00000 -0.01662 -0.01577 0.94939 D17 -1.14888 0.00345 0.00000 0.01819 0.01770 -1.13119 D18 2.66595 0.00279 0.00000 0.00376 0.00403 2.66998 D19 1.08073 -0.00400 0.00000 0.00622 0.00617 1.08690 D20 -2.06601 -0.00999 0.00000 -0.01370 -0.01368 -2.07969 D21 0.00172 0.00082 0.00000 0.00186 0.00179 0.00351 D22 -2.11036 0.00518 0.00000 0.02856 0.02890 -2.08146 D23 2.10981 -0.00554 0.00000 -0.02930 -0.02946 2.08035 D24 2.07898 -0.00380 0.00000 -0.02494 -0.02511 2.05388 D25 -0.03310 0.00056 0.00000 0.00176 0.00200 -0.03109 D26 -2.09611 -0.01016 0.00000 -0.05609 -0.05636 -2.15248 D27 -2.07376 0.00553 0.00000 0.02878 0.02866 -2.04510 D28 2.09734 0.00988 0.00000 0.05548 0.05577 2.15311 D29 0.03433 -0.00083 0.00000 -0.00237 -0.00259 0.03173 D30 1.53278 0.00756 0.00000 0.00465 0.00477 1.53755 D31 -2.93620 -0.00421 0.00000 -0.04097 -0.04105 -2.97725 D32 0.14027 0.00434 0.00000 0.04804 0.04777 0.18803 D33 2.02802 0.00692 0.00000 0.00696 0.00664 2.03467 D34 0.96762 -0.00747 0.00000 -0.01838 -0.01827 0.94935 D35 -3.06039 -0.00399 0.00000 -0.01134 -0.01120 -3.07159 D36 3.07999 0.00170 0.00000 0.00460 0.00394 3.08393 D37 -0.94802 0.00518 0.00000 0.01165 0.01101 -0.93701 D38 -1.12511 -0.00724 0.00000 -0.02375 -0.02346 -1.14857 D39 1.13007 -0.00376 0.00000 -0.01671 -0.01638 1.11368 D40 1.37227 -0.00687 0.00000 -0.01222 -0.01254 1.35973 D41 -2.65574 -0.00339 0.00000 -0.00518 -0.00546 -2.66120 D42 -1.55734 -0.00709 0.00000 -0.00171 -0.00190 -1.55923 D43 2.91107 0.00433 0.00000 0.04195 0.04188 2.95294 D44 -0.16200 -0.00512 0.00000 -0.05031 -0.04987 -0.21187 D45 -2.04655 -0.00743 0.00000 -0.00652 -0.00613 -2.05268 D46 -1.06888 0.00330 0.00000 0.01103 0.01072 -1.05816 D47 2.06219 -0.00188 0.00000 -0.00496 -0.00523 2.05697 D48 -3.13102 0.00497 0.00000 0.01103 0.01090 -3.12012 D49 0.00006 -0.00021 0.00000 -0.00496 -0.00505 -0.00499 D50 0.01724 0.01131 0.00000 0.03372 0.03383 0.05107 D51 -3.13487 0.00614 0.00000 0.01772 0.01788 -3.11698 D52 -1.05115 0.00271 0.00000 -0.01053 -0.01042 -1.06156 D53 2.09699 0.00889 0.00000 0.01165 0.01164 2.10863 Item Value Threshold Converged? Maximum Force 0.044163 0.000450 NO RMS Force 0.011530 0.000300 NO Maximum Displacement 0.087108 0.001800 NO RMS Displacement 0.029078 0.001200 NO Predicted change in Energy=-2.771902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038235 -0.008220 0.103823 2 6 0 -0.011282 0.034844 1.506905 3 6 0 2.053097 -0.029436 2.278866 4 6 0 2.597617 -1.228819 1.685663 5 6 0 1.017183 -2.136109 0.440717 6 6 0 0.576998 -1.146482 -0.454608 7 1 0 -0.308073 0.834563 -0.477362 8 1 0 -0.391857 0.887532 2.030172 9 1 0 2.011660 -0.052939 3.373159 10 1 0 2.915672 -1.969455 2.434764 11 1 0 0.692659 -1.290244 -1.519567 12 1 0 1.466875 -3.045162 0.098563 13 1 0 3.460630 -0.992043 1.048687 14 1 0 2.585015 0.868187 1.951906 15 1 0 0.881970 -2.002546 1.488191 16 1 0 0.314226 -0.806077 2.073314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404616 0.000000 3 C 2.964951 2.204930 0.000000 4 C 3.246924 2.904334 1.444614 0.000000 5 C 2.366379 2.628219 2.981607 2.206997 0.000000 6 C 1.377589 2.364136 3.301294 2.944561 1.405252 7 H 1.080735 2.159850 3.730739 4.168843 3.379951 8 H 2.167527 1.070384 2.623066 3.678937 3.695155 9 H 3.819027 2.753708 1.095329 2.138617 3.731996 10 H 4.190391 3.666770 2.128853 1.100388 2.758306 11 H 2.169620 3.378006 4.227118 3.729094 2.159518 12 H 3.356196 3.695242 3.767224 2.663938 1.070359 13 H 3.684218 3.649471 2.102642 1.098450 2.765673 14 H 3.266434 2.762834 1.093420 2.113877 3.710470 15 H 2.570156 2.224682 2.426905 1.892378 1.064576 16 H 2.142812 1.064858 1.915488 2.354327 2.220024 6 7 8 9 10 6 C 0.000000 7 H 2.169887 0.000000 8 H 3.354106 2.509493 0.000000 9 H 4.231536 4.582066 2.909466 0.000000 10 H 3.807250 5.170641 4.389284 2.317511 0.000000 11 H 1.080825 2.569525 4.303433 5.216269 4.586922 12 H 2.168609 4.305159 4.759420 4.469134 2.951947 13 H 3.255623 4.457402 4.397473 2.895617 1.781438 14 H 3.725901 3.777887 2.977964 1.788063 2.897361 15 H 2.144836 3.650862 3.204518 2.937733 2.243443 16 H 2.564238 3.095950 1.835409 2.266737 2.872562 11 12 13 14 15 11 H 0.000000 12 H 2.509481 0.000000 13 H 3.787680 3.015475 0.000000 14 H 4.504550 4.472071 2.245654 0.000000 15 H 3.096744 1.833091 2.804241 3.369941 0.000000 16 H 3.645054 3.200271 3.314257 2.823895 1.447840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.368782 -0.741801 0.295732 2 6 0 -0.382151 -1.314419 -0.523790 3 6 0 1.594424 -0.677276 0.217100 4 6 0 1.506391 0.764652 0.215145 5 6 0 -0.506593 1.310795 -0.506285 6 6 0 -1.433929 0.634220 0.304287 7 1 0 -2.007178 -1.372659 0.897775 8 1 0 -0.241293 -2.374137 -0.577435 9 1 0 2.360515 -1.077703 -0.455588 10 1 0 2.250029 1.237145 -0.444103 11 1 0 -2.132047 1.193798 0.910659 12 1 0 -0.469846 2.379702 -0.548181 13 1 0 1.642135 1.165318 1.228867 14 1 0 1.745110 -1.077967 1.223235 15 1 0 0.165134 0.757890 -1.119800 16 1 0 0.231276 -0.688412 -1.128559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8486595 3.3030047 2.2822173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3383320685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.523128120 A.U. after 12 cycles Convg = 0.9087D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007914303 0.004990193 0.029904108 2 6 0.033256962 0.030117644 -0.006852643 3 6 0.048793190 -0.006642897 -0.008081966 4 6 0.044639153 0.038343630 0.019934319 5 6 0.038208361 0.018825596 -0.013498930 6 6 0.006411326 -0.027448266 0.014417289 7 1 0.003333678 -0.006259759 0.002468365 8 1 -0.004567238 -0.002186315 0.000729776 9 1 -0.021123859 0.000285098 -0.012242754 10 1 -0.019550454 -0.005111329 -0.016813627 11 1 -0.000824506 0.002820914 0.006897034 12 1 -0.002209417 -0.001598323 0.000727062 13 1 -0.020931876 -0.012292894 -0.007978030 14 1 -0.022413002 -0.002808788 -0.003798643 15 1 -0.028909249 -0.033624259 -0.011308937 16 1 -0.046198768 0.002589757 0.005497576 ------------------------------------------------------------------- Cartesian Forces: Max 0.048793190 RMS 0.020035503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025539318 RMS 0.008319969 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 1 2 3 Eigenvalues --- -0.07031 -0.00914 0.00163 0.00576 0.00809 Eigenvalues --- 0.01213 0.01248 0.01709 0.01757 0.01925 Eigenvalues --- 0.01967 0.02224 0.02537 0.02778 0.03156 Eigenvalues --- 0.03197 0.04124 0.04276 0.04936 0.05461 Eigenvalues --- 0.05746 0.06809 0.07260 0.08289 0.11967 Eigenvalues --- 0.12559 0.13335 0.15663 0.19963 0.21263 Eigenvalues --- 0.25451 0.27635 0.28675 0.29770 0.30652 Eigenvalues --- 0.32094 0.33499 0.35592 0.35740 0.40960 Eigenvalues --- 0.40999 0.565141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15075 0.11046 0.00067 0.50431 0.00108 R6 R7 R8 R9 R10 1 0.00988 -0.20977 -0.00126 -0.00259 0.00636 R11 R12 R13 R14 R15 1 0.07595 0.50800 -0.00072 -0.00213 0.06100 R16 R17 R18 R19 R20 1 -0.00305 -0.15109 0.00113 0.01218 0.00075 A1 A2 A3 A4 A5 1 0.00867 0.01217 -0.02023 0.06008 0.01272 A6 A7 A8 A9 A10 1 0.01191 -0.02011 -0.02141 -0.01360 -0.02898 A11 A12 A13 A14 A15 1 -0.04857 -0.04777 0.02549 0.03956 0.01723 A16 A17 A18 A19 A20 1 0.02637 0.01014 -0.04622 -0.11406 0.00925 A21 A22 A23 A24 A25 1 0.00264 0.01898 0.03461 -0.03433 -0.04875 A26 A27 A28 A29 A30 1 -0.04722 0.02208 0.00768 0.02260 -0.11815 A31 A32 A33 A34 A35 1 -0.04724 0.01007 0.05327 -0.00701 0.01157 A36 A37 A38 A39 A40 1 0.00281 -0.01066 0.00877 -0.02108 0.01285 A41 A42 D1 D2 D3 1 0.19195 0.17605 -0.03711 -0.00497 0.14311 D4 D5 D6 D7 D8 1 -0.05808 -0.02594 0.12214 -0.00111 -0.02437 D9 D10 D11 D12 D13 1 0.02129 -0.00197 0.04042 0.03215 0.05613 D14 D15 D16 D17 D18 1 0.07023 0.00660 -0.00167 0.02231 0.03642 D19 D20 D21 D22 D23 1 -0.02281 0.12111 -0.00376 0.02565 -0.04147 D24 D25 D26 D27 D28 1 -0.03438 -0.00497 -0.07209 0.04250 0.07192 D29 D30 D31 D32 D33 1 0.00479 -0.08532 -0.14453 0.03767 -0.13024 D34 D35 D36 D37 D38 1 -0.03783 0.00155 -0.03349 0.00589 -0.05323 D39 D40 D41 D42 D43 1 -0.01385 -0.06919 -0.02981 0.08222 0.14466 D44 D45 D46 D47 D48 1 -0.04508 0.13301 0.04330 0.06515 -0.00119 D49 D50 D51 D52 D53 1 0.02066 -0.15091 -0.12905 0.03504 -0.10997 RFO step: Lambda0=1.208588890D-03 Lambda=-5.62992500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02350460 RMS(Int)= 0.00061083 Iteration 2 RMS(Cart)= 0.00043641 RMS(Int)= 0.00043003 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00043003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65434 -0.02554 0.00000 -0.02930 -0.02921 2.62513 R2 2.60327 0.01626 0.00000 0.01776 0.01790 2.62116 R3 2.04229 -0.00728 0.00000 -0.00552 -0.00552 2.03677 R4 4.16671 -0.01693 0.00000 0.00467 0.00436 4.17107 R5 2.02273 0.00024 0.00000 0.00060 0.00060 2.02334 R6 2.01229 -0.00462 0.00000 -0.00149 -0.00105 2.01124 R7 2.72993 -0.01608 0.00000 -0.04881 -0.04904 2.68088 R8 2.06987 -0.01144 0.00000 -0.01294 -0.01294 2.05693 R9 2.06627 -0.01207 0.00000 -0.01327 -0.01327 2.05299 R10 4.58619 0.01499 0.00000 0.06878 0.06855 4.65474 R11 3.61975 0.00718 0.00000 0.06141 0.06208 3.68183 R12 4.17062 -0.01601 0.00000 0.00600 0.00558 4.17620 R13 2.07943 -0.01366 0.00000 -0.01615 -0.01615 2.06328 R14 2.07577 -0.01447 0.00000 -0.01643 -0.01643 2.05934 R15 3.57608 0.01058 0.00000 0.07171 0.07215 3.64823 R16 4.44903 0.02044 0.00000 0.08872 0.08831 4.53734 R17 2.65554 -0.02512 0.00000 -0.02968 -0.02965 2.62589 R18 2.02268 0.00020 0.00000 0.00068 0.00068 2.02337 R19 2.01176 -0.00500 0.00000 -0.00156 -0.00111 2.01065 R20 2.04246 -0.00726 0.00000 -0.00550 -0.00550 2.03696 A1 2.03091 0.00741 0.00000 0.01508 0.01512 2.04602 A2 2.09668 -0.00190 0.00000 0.00208 0.00199 2.09867 A3 2.15516 -0.00563 0.00000 -0.01765 -0.01772 2.13745 A4 1.89212 -0.01461 0.00000 -0.02252 -0.02251 1.86961 A5 2.12384 0.00567 0.00000 0.00835 0.00844 2.13229 A6 2.09018 -0.00379 0.00000 0.00233 0.00221 2.09239 A7 1.75682 0.00678 0.00000 0.01359 0.01354 1.77036 A8 2.06889 -0.00201 0.00000 -0.01128 -0.01156 2.05733 A9 1.80631 0.00869 0.00000 0.01966 0.01971 1.82602 A10 1.89123 -0.01111 0.00000 -0.04964 -0.04991 1.84132 A11 1.90375 -0.00833 0.00000 -0.04248 -0.04258 1.86118 A12 0.99779 0.00977 0.00000 0.01591 0.01586 1.01365 A13 1.98962 0.00625 0.00000 0.02908 0.02896 2.01858 A14 1.95564 0.00033 0.00000 0.01707 0.01722 1.97287 A15 1.91215 0.00302 0.00000 0.01891 0.01656 1.92871 A16 1.86480 -0.00181 0.00000 -0.01384 -0.01379 1.85101 A17 1.63501 -0.01155 0.00000 -0.04889 -0.04917 1.58584 A18 2.50607 -0.00135 0.00000 -0.00651 -0.00730 2.49877 A19 2.40741 -0.00706 0.00000 -0.04244 -0.04317 2.36424 A20 0.63904 0.01165 0.00000 0.02562 0.02543 0.66447 A21 1.87866 0.00506 0.00000 0.00777 0.00764 1.88630 A22 1.96949 0.00818 0.00000 0.03408 0.03376 2.00325 A23 1.93403 0.00168 0.00000 0.02178 0.02182 1.95585 A24 1.89051 -0.01056 0.00000 -0.04785 -0.04795 1.84256 A25 1.90088 -0.00833 0.00000 -0.04299 -0.04299 1.85789 A26 1.01475 0.00875 0.00000 0.01269 0.01263 1.02739 A27 1.88889 0.00301 0.00000 0.02225 0.01981 1.90870 A28 1.62872 -0.01123 0.00000 -0.04826 -0.04828 1.58043 A29 1.86408 -0.00144 0.00000 -0.01433 -0.01422 1.84986 A30 2.40373 -0.00740 0.00000 -0.04390 -0.04440 2.35933 A31 2.53006 -0.00172 0.00000 -0.00930 -0.01007 2.51998 A32 0.66211 0.01085 0.00000 0.02210 0.02195 0.68406 A33 1.86942 -0.01346 0.00000 -0.01826 -0.01824 1.85118 A34 1.80144 0.00462 0.00000 0.00723 0.00718 1.80863 A35 2.12474 0.00616 0.00000 0.00809 0.00813 2.13287 A36 2.09296 -0.00327 0.00000 0.00365 0.00349 2.09645 A37 2.06513 -0.00304 0.00000 -0.01245 -0.01269 2.05244 A38 2.03323 0.00800 0.00000 0.01561 0.01559 2.04881 A39 2.15457 -0.00588 0.00000 -0.01770 -0.01774 2.13682 A40 2.09507 -0.00223 0.00000 0.00168 0.00163 2.09669 A41 1.94043 -0.01752 0.00000 -0.05119 -0.05085 1.88958 A42 1.92910 -0.01594 0.00000 -0.04685 -0.04653 1.88257 D1 1.09611 -0.00411 0.00000 -0.01533 -0.01507 1.08103 D2 3.11645 -0.00352 0.00000 -0.01044 -0.01033 3.10613 D3 -0.05094 -0.00935 0.00000 -0.03778 -0.03787 -0.08881 D4 -2.01478 0.00023 0.00000 0.00196 0.00222 -2.01256 D5 0.00557 0.00081 0.00000 0.00684 0.00697 0.01254 D6 3.12136 -0.00501 0.00000 -0.02050 -0.02058 3.10078 D7 -0.00064 -0.00023 0.00000 -0.00023 -0.00016 -0.00080 D8 -3.11478 0.00424 0.00000 0.01704 0.01688 -3.09790 D9 3.10911 -0.00464 0.00000 -0.01774 -0.01747 3.09164 D10 -0.00503 -0.00017 0.00000 -0.00047 -0.00043 -0.00546 D11 -0.96860 0.00509 0.00000 0.01480 0.01461 -0.95399 D12 -3.08661 -0.00143 0.00000 -0.00544 -0.00472 -3.09132 D13 1.11600 0.00618 0.00000 0.02504 0.02447 1.14048 D14 -1.36602 0.00539 0.00000 0.01146 0.01162 -1.35439 D15 3.06739 0.00197 0.00000 0.00863 0.00852 3.07591 D16 0.94939 -0.00455 0.00000 -0.01161 -0.01081 0.93858 D17 -1.13119 0.00306 0.00000 0.01887 0.01838 -1.11281 D18 2.66998 0.00227 0.00000 0.00529 0.00553 2.67551 D19 1.08690 -0.00223 0.00000 0.01196 0.01191 1.09880 D20 -2.07969 -0.00776 0.00000 -0.01423 -0.01419 -2.09387 D21 0.00351 0.00060 0.00000 0.00149 0.00145 0.00496 D22 -2.08146 0.00543 0.00000 0.03518 0.03575 -2.04571 D23 2.08035 -0.00545 0.00000 -0.03346 -0.03369 2.04666 D24 2.05388 -0.00419 0.00000 -0.03137 -0.03172 2.02215 D25 -0.03109 0.00063 0.00000 0.00233 0.00258 -0.02852 D26 -2.15248 -0.01024 0.00000 -0.06632 -0.06686 -2.21934 D27 -2.04510 0.00524 0.00000 0.03205 0.03201 -2.01309 D28 2.15311 0.01006 0.00000 0.06575 0.06631 2.21942 D29 0.03173 -0.00082 0.00000 -0.00290 -0.00313 0.02860 D30 1.53755 0.00567 0.00000 0.00652 0.00672 1.54427 D31 -2.97725 -0.00486 0.00000 -0.04210 -0.04197 -3.01922 D32 0.18803 0.00553 0.00000 0.05832 0.05789 0.24592 D33 2.03467 0.00500 0.00000 0.00780 0.00757 2.04224 D34 0.94935 -0.00553 0.00000 -0.01495 -0.01476 0.93459 D35 -3.07159 -0.00300 0.00000 -0.01127 -0.01110 -3.08269 D36 3.08393 0.00114 0.00000 0.00271 0.00216 3.08609 D37 -0.93701 0.00366 0.00000 0.00639 0.00582 -0.93119 D38 -1.14857 -0.00576 0.00000 -0.02120 -0.02090 -1.16947 D39 1.11368 -0.00324 0.00000 -0.01752 -0.01725 1.09644 D40 1.35973 -0.00532 0.00000 -0.01075 -0.01095 1.34878 D41 -2.66120 -0.00280 0.00000 -0.00707 -0.00729 -2.66849 D42 -1.55923 -0.00520 0.00000 -0.00335 -0.00361 -1.56284 D43 2.95294 0.00497 0.00000 0.04314 0.04286 2.99581 D44 -0.21187 -0.00607 0.00000 -0.05958 -0.05897 -0.27084 D45 -2.05268 -0.00525 0.00000 -0.00634 -0.00608 -2.05877 D46 -1.05816 0.00258 0.00000 0.00922 0.00902 -1.04914 D47 2.05697 -0.00180 0.00000 -0.00775 -0.00794 2.04902 D48 -3.12012 0.00378 0.00000 0.00971 0.00962 -3.11050 D49 -0.00499 -0.00060 0.00000 -0.00727 -0.00734 -0.01233 D50 0.05107 0.00983 0.00000 0.03865 0.03879 0.08986 D51 -3.11698 0.00545 0.00000 0.02167 0.02182 -3.09516 D52 -1.06156 0.00116 0.00000 -0.01617 -0.01605 -1.07761 D53 2.10863 0.00686 0.00000 0.01145 0.01146 2.12009 Item Value Threshold Converged? Maximum Force 0.025539 0.000450 NO RMS Force 0.008320 0.000300 NO Maximum Displacement 0.084935 0.001800 NO RMS Displacement 0.023577 0.001200 NO Predicted change in Energy=-1.942717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049293 -0.009206 0.132021 2 6 0 -0.011868 0.051696 1.518496 3 6 0 2.063425 -0.036746 2.264974 4 6 0 2.602489 -1.214284 1.685822 5 6 0 1.033149 -2.145916 0.439585 6 6 0 0.593478 -1.154838 -0.429516 7 1 0 -0.275557 0.828672 -0.463053 8 1 0 -0.386931 0.911082 2.035399 9 1 0 1.982233 -0.039988 3.350418 10 1 0 2.901218 -1.981518 2.402921 11 1 0 0.717832 -1.274102 -1.493569 12 1 0 1.490927 -3.048797 0.090753 13 1 0 3.437351 -0.997644 1.019763 14 1 0 2.555918 0.869162 1.922864 15 1 0 0.872406 -2.047492 1.486748 16 1 0 0.275263 -0.792487 2.099569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389159 0.000000 3 C 2.933765 2.207236 0.000000 4 C 3.222626 2.909564 1.418663 0.000000 5 C 2.372361 2.661880 2.973569 2.209949 0.000000 6 C 1.387059 2.370004 3.266673 2.917930 1.389562 7 H 1.077813 2.144705 3.696203 4.132128 3.372779 8 H 2.158720 1.070703 2.637295 3.684564 3.729408 9 H 3.754370 2.709389 1.088482 2.129453 3.715999 10 H 4.144934 3.660907 2.122043 1.091842 2.715032 11 H 2.165514 3.370866 4.179512 3.696490 2.143961 12 H 3.364391 3.729598 3.758649 2.673061 1.070719 13 H 3.639235 3.639637 2.088432 1.089753 2.726779 14 H 3.203407 2.724938 1.086397 2.097404 3.689124 15 H 2.582133 2.278056 2.463181 1.930558 1.063990 16 H 2.129751 1.064300 1.948339 2.401058 2.271940 6 7 8 9 10 6 C 0.000000 7 H 2.165793 0.000000 8 H 3.362296 2.502291 0.000000 9 H 4.178449 4.516055 2.871715 0.000000 10 H 3.745900 5.118875 4.394784 2.347728 0.000000 11 H 1.077913 2.543707 4.295247 5.156158 4.522195 12 H 2.159439 4.296736 4.794647 4.463153 2.911035 13 H 3.195737 4.395436 4.393163 2.909713 1.780049 14 H 3.671708 3.702903 2.945298 1.787059 2.911368 15 H 2.132299 3.659489 3.261917 2.955513 2.227062 16 H 2.574652 3.081979 1.828869 2.246025 2.898527 11 12 13 14 15 11 H 0.000000 12 H 2.501459 0.000000 13 H 3.713361 2.976383 0.000000 14 H 4.432173 4.454351 2.253327 0.000000 15 H 3.082907 1.825919 2.810551 3.395774 0.000000 16 H 3.652187 3.256397 3.347667 2.827311 1.518937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.350093 0.741646 0.293093 2 6 0 0.389482 1.332706 -0.517856 3 6 0 -1.581790 0.667134 0.219023 4 6 0 -1.505754 -0.749485 0.215713 5 6 0 0.503042 -1.326705 -0.502223 6 6 0 1.409045 -0.644140 0.300366 7 1 0 1.982780 1.350949 0.917702 8 1 0 0.253251 2.393886 -0.559616 9 1 0 -2.309496 1.101630 -0.463948 10 1 0 -2.210335 -1.243988 -0.455965 11 1 0 2.094628 -1.190278 0.927746 12 1 0 0.461841 -2.396154 -0.534159 13 1 0 -1.607371 -1.167194 1.217090 14 1 0 -1.698497 1.084289 1.215325 15 1 0 -0.144653 -0.788861 -1.152830 16 1 0 -0.206860 0.728785 -1.160032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987880 3.3668685 2.3008838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0742371756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.542308099 A.U. after 14 cycles Convg = 0.6007D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007083467 0.001987474 0.021710932 2 6 0.027867781 0.022881762 -0.004302584 3 6 0.045212906 -0.002353731 -0.003561609 4 6 0.042724889 0.031978466 0.017662875 5 6 0.031108787 0.015182416 -0.008591201 6 6 0.002640956 -0.020215518 0.011017476 7 1 0.002337067 -0.004120296 0.001528763 8 1 -0.003616828 -0.001360212 0.000067947 9 1 -0.018655282 -0.000604062 -0.008858841 10 1 -0.017212992 -0.005745370 -0.012506535 11 1 -0.000395873 0.002071039 0.004526174 12 1 -0.001667895 -0.001026929 -0.000107059 13 1 -0.016683749 -0.010773593 -0.009098275 14 1 -0.019515324 -0.000249307 -0.004019839 15 1 -0.026476077 -0.028559309 -0.009666286 16 1 -0.040584899 0.000907169 0.004198063 ------------------------------------------------------------------- Cartesian Forces: Max 0.045212906 RMS 0.017082338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018301957 RMS 0.006414686 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 2 3 4 Eigenvalues --- -0.07012 -0.00912 0.00163 0.00577 0.01066 Eigenvalues --- 0.01246 0.01398 0.01727 0.01763 0.01922 Eigenvalues --- 0.01965 0.02217 0.02532 0.02800 0.03186 Eigenvalues --- 0.03279 0.04109 0.04283 0.04932 0.05587 Eigenvalues --- 0.05737 0.06803 0.07242 0.08275 0.11888 Eigenvalues --- 0.12546 0.13297 0.15632 0.20080 0.21256 Eigenvalues --- 0.25434 0.27634 0.28703 0.29769 0.30691 Eigenvalues --- 0.32031 0.33453 0.35591 0.35739 0.40960 Eigenvalues --- 0.40999 0.564801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15219 0.11335 0.00077 0.50496 0.00107 R6 R7 R8 R9 R10 1 0.00579 -0.20418 -0.00076 -0.00200 0.00421 R11 R12 R13 R14 R15 1 0.07585 0.50946 -0.00003 -0.00138 0.06054 R16 R17 R18 R19 R20 1 -0.00542 -0.15234 0.00112 0.00749 0.00085 A1 A2 A3 A4 A5 1 0.01084 0.01105 -0.02091 0.05881 0.01402 A6 A7 A8 A9 A10 1 0.00951 -0.02057 -0.01687 -0.01538 -0.02509 A11 A12 A13 A14 A15 1 -0.04892 -0.04781 0.02399 0.03899 0.01173 A16 A17 A18 A19 A20 1 0.02415 0.00951 -0.04935 -0.11226 0.00747 A21 A22 A23 A24 A25 1 0.00122 0.01773 0.03471 -0.03074 -0.04965 A26 A27 A28 A29 A30 1 -0.04655 0.01645 0.00671 0.02025 -0.11596 A31 A32 A33 A34 A35 1 -0.05039 0.00850 0.05166 -0.00693 0.01326 A36 A37 A38 A39 A40 1 0.00101 -0.00688 0.01090 -0.02176 0.01177 A41 A42 D1 D2 D3 1 0.19175 0.17585 -0.03598 -0.00458 0.14505 D4 D5 D6 D7 D8 1 -0.05770 -0.02630 0.12333 -0.00114 -0.02516 D9 D10 D11 D12 D13 1 0.02207 -0.00195 0.04192 0.03422 0.05580 D14 D15 D16 D17 D18 1 0.06923 0.00708 -0.00061 0.02097 0.03439 D19 D20 D21 D22 D23 1 -0.02322 0.12095 -0.00371 0.02334 -0.04372 D24 D25 D26 D27 D28 1 -0.03209 -0.00504 -0.07211 0.04461 0.07166 D29 D30 D31 D32 D33 1 0.00460 -0.08921 -0.14280 0.03070 -0.13028 D34 D35 D36 D37 D38 1 -0.03949 0.00086 -0.03541 0.00494 -0.05364 D39 D40 D41 D42 D43 1 -0.01329 -0.06831 -0.02796 0.08586 0.14289 D44 D45 D46 D47 D48 1 -0.03736 0.13249 0.04276 0.06531 -0.00147 D49 D50 D51 D52 D53 1 0.02108 -0.15317 -0.13062 0.03520 -0.11029 RFO step: Lambda0=5.805918578D-04 Lambda=-4.31719421D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02205704 RMS(Int)= 0.00055703 Iteration 2 RMS(Cart)= 0.00039461 RMS(Int)= 0.00039726 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00039726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 -0.01830 0.00000 -0.02386 -0.02379 2.60134 R2 2.62116 0.01135 0.00000 0.01377 0.01387 2.63503 R3 2.03677 -0.00475 0.00000 -0.00344 -0.00344 2.03333 R4 4.17107 -0.01204 0.00000 0.00400 0.00372 4.17479 R5 2.02334 0.00021 0.00000 0.00063 0.00063 2.02397 R6 2.01124 -0.00308 0.00000 -0.00121 -0.00078 2.01046 R7 2.68088 -0.01006 0.00000 -0.02949 -0.02979 2.65109 R8 2.05693 -0.00744 0.00000 -0.00875 -0.00875 2.04819 R9 2.05299 -0.00779 0.00000 -0.00869 -0.00869 2.04431 R10 4.65474 0.01337 0.00000 0.07911 0.07897 4.73370 R11 3.68183 0.00755 0.00000 0.06967 0.07019 3.75202 R12 4.17620 -0.01145 0.00000 0.00476 0.00440 4.18060 R13 2.06328 -0.00889 0.00000 -0.01073 -0.01073 2.05256 R14 2.05934 -0.00936 0.00000 -0.01063 -0.01063 2.04871 R15 3.64823 0.01011 0.00000 0.07883 0.07917 3.72739 R16 4.53734 0.01765 0.00000 0.09611 0.09582 4.63316 R17 2.62589 -0.01797 0.00000 -0.02369 -0.02366 2.60223 R18 2.02337 0.00019 0.00000 0.00071 0.00071 2.02408 R19 2.01065 -0.00327 0.00000 -0.00115 -0.00069 2.00996 R20 2.03696 -0.00474 0.00000 -0.00345 -0.00345 2.03351 A1 2.04602 0.00571 0.00000 0.01388 0.01384 2.05987 A2 2.09867 -0.00146 0.00000 0.00060 0.00055 2.09922 A3 2.13745 -0.00440 0.00000 -0.01524 -0.01527 2.12218 A4 1.86961 -0.01043 0.00000 -0.01829 -0.01828 1.85133 A5 2.13229 0.00409 0.00000 0.00544 0.00549 2.13778 A6 2.09239 -0.00256 0.00000 0.00278 0.00260 2.09499 A7 1.77036 0.00492 0.00000 0.01207 0.01201 1.78237 A8 2.05733 -0.00177 0.00000 -0.00970 -0.01003 2.04730 A9 1.82602 0.00635 0.00000 0.01599 0.01600 1.84201 A10 1.84132 -0.00939 0.00000 -0.04651 -0.04667 1.79466 A11 1.86118 -0.00717 0.00000 -0.04148 -0.04152 1.81966 A12 1.01365 0.00705 0.00000 0.01261 0.01249 1.02614 A13 2.01858 0.00524 0.00000 0.02490 0.02465 2.04323 A14 1.97287 0.00090 0.00000 0.01642 0.01656 1.98942 A15 1.92871 0.00220 0.00000 0.01826 0.01612 1.94483 A16 1.85101 -0.00159 0.00000 -0.01547 -0.01546 1.83555 A17 1.58584 -0.00961 0.00000 -0.04709 -0.04716 1.53868 A18 2.49877 -0.00142 0.00000 -0.01012 -0.01092 2.48785 A19 2.36424 -0.00655 0.00000 -0.04281 -0.04332 2.32092 A20 0.66447 0.00855 0.00000 0.02165 0.02144 0.68591 A21 1.88630 0.00333 0.00000 0.00504 0.00494 1.89123 A22 2.00325 0.00667 0.00000 0.02919 0.02873 2.03198 A23 1.95585 0.00197 0.00000 0.02058 0.02057 1.97642 A24 1.84256 -0.00889 0.00000 -0.04490 -0.04492 1.79764 A25 1.85789 -0.00714 0.00000 -0.04189 -0.04186 1.81603 A26 1.02739 0.00624 0.00000 0.00993 0.00979 1.03718 A27 1.90870 0.00228 0.00000 0.02158 0.01933 1.92803 A28 1.58043 -0.00928 0.00000 -0.04627 -0.04614 1.53429 A29 1.84986 -0.00132 0.00000 -0.01598 -0.01590 1.83396 A30 2.35933 -0.00673 0.00000 -0.04370 -0.04407 2.31526 A31 2.51998 -0.00179 0.00000 -0.01291 -0.01365 2.50633 A32 0.68406 0.00788 0.00000 0.01857 0.01839 0.70245 A33 1.85118 -0.00952 0.00000 -0.01467 -0.01465 1.83653 A34 1.80863 0.00321 0.00000 0.00596 0.00587 1.81450 A35 2.13287 0.00440 0.00000 0.00509 0.00511 2.13798 A36 2.09645 -0.00221 0.00000 0.00356 0.00333 2.09978 A37 2.05244 -0.00246 0.00000 -0.01031 -0.01058 2.04186 A38 2.04881 0.00607 0.00000 0.01418 0.01410 2.06291 A39 2.13682 -0.00455 0.00000 -0.01524 -0.01526 2.12156 A40 2.09669 -0.00165 0.00000 0.00038 0.00035 2.09704 A41 1.88958 -0.01363 0.00000 -0.05106 -0.05074 1.83884 A42 1.88257 -0.01240 0.00000 -0.04708 -0.04677 1.83580 D1 1.08103 -0.00301 0.00000 -0.01260 -0.01237 1.06866 D2 3.10613 -0.00258 0.00000 -0.00835 -0.00823 3.09790 D3 -0.08881 -0.00806 0.00000 -0.04191 -0.04200 -0.13081 D4 -2.01256 0.00057 0.00000 0.00497 0.00520 -2.00735 D5 0.01254 0.00100 0.00000 0.00923 0.00934 0.02188 D6 3.10078 -0.00449 0.00000 -0.02433 -0.02443 3.07636 D7 -0.00080 -0.00013 0.00000 0.00001 0.00006 -0.00074 D8 -3.09790 0.00348 0.00000 0.01755 0.01742 -3.08048 D9 3.09164 -0.00370 0.00000 -0.01749 -0.01727 3.07436 D10 -0.00546 -0.00009 0.00000 0.00005 0.00008 -0.00537 D11 -0.95399 0.00392 0.00000 0.01324 0.01304 -0.94095 D12 -3.09132 -0.00067 0.00000 -0.00062 -0.00006 -3.09138 D13 1.14048 0.00470 0.00000 0.02033 0.01992 1.16039 D14 -1.35439 0.00419 0.00000 0.01040 0.01057 -1.34382 D15 3.07591 0.00172 0.00000 0.00947 0.00936 3.08527 D16 0.93858 -0.00286 0.00000 -0.00438 -0.00374 0.93484 D17 -1.11281 0.00250 0.00000 0.01657 0.01623 -1.09657 D18 2.67551 0.00199 0.00000 0.00663 0.00689 2.68240 D19 1.09880 -0.00105 0.00000 0.01546 0.01540 1.11420 D20 -2.09387 -0.00612 0.00000 -0.01624 -0.01621 -2.11008 D21 0.00496 0.00043 0.00000 0.00118 0.00115 0.00611 D22 -2.04571 0.00526 0.00000 0.03644 0.03705 -2.00865 D23 2.04666 -0.00510 0.00000 -0.03507 -0.03529 2.01136 D24 2.02215 -0.00418 0.00000 -0.03235 -0.03278 1.98937 D25 -0.02852 0.00065 0.00000 0.00291 0.00312 -0.02540 D26 -2.21934 -0.00971 0.00000 -0.06860 -0.06923 -2.28856 D27 -2.01309 0.00476 0.00000 0.03304 0.03304 -1.98005 D28 2.21942 0.00958 0.00000 0.06829 0.06894 2.28837 D29 0.02860 -0.00077 0.00000 -0.00322 -0.00341 0.02520 D30 1.54427 0.00424 0.00000 0.00746 0.00770 1.55197 D31 -3.01922 -0.00465 0.00000 -0.03654 -0.03632 -3.05554 D32 0.24592 0.00581 0.00000 0.05857 0.05802 0.30394 D33 2.04224 0.00370 0.00000 0.00869 0.00849 2.05072 D34 0.93459 -0.00424 0.00000 -0.01345 -0.01325 0.92134 D35 -3.08269 -0.00248 0.00000 -0.01216 -0.01200 -3.09469 D36 3.08609 0.00040 0.00000 -0.00181 -0.00222 3.08388 D37 -0.93119 0.00216 0.00000 -0.00053 -0.00097 -0.93216 D38 -1.16947 -0.00440 0.00000 -0.01727 -0.01708 -1.18655 D39 1.09644 -0.00264 0.00000 -0.01598 -0.01583 1.08060 D40 1.34878 -0.00420 0.00000 -0.01012 -0.01031 1.33848 D41 -2.66849 -0.00244 0.00000 -0.00884 -0.00906 -2.67756 D42 -1.56284 -0.00382 0.00000 -0.00435 -0.00463 -1.56747 D43 2.99581 0.00474 0.00000 0.03784 0.03750 3.03331 D44 -0.27084 -0.00614 0.00000 -0.05878 -0.05809 -0.32893 D45 -2.05877 -0.00377 0.00000 -0.00682 -0.00661 -2.06537 D46 -1.04914 0.00179 0.00000 0.00721 0.00701 -1.04213 D47 2.04902 -0.00181 0.00000 -0.01033 -0.01052 2.03850 D48 -3.11050 0.00279 0.00000 0.00850 0.00842 -3.10208 D49 -0.01233 -0.00081 0.00000 -0.00905 -0.00911 -0.02144 D50 0.08986 0.00844 0.00000 0.04293 0.04306 0.13292 D51 -3.09516 0.00484 0.00000 0.02538 0.02553 -3.06962 D52 -1.07761 0.00021 0.00000 -0.01952 -0.01938 -1.09699 D53 2.12009 0.00539 0.00000 0.01286 0.01292 2.13301 Item Value Threshold Converged? Maximum Force 0.018302 0.000450 NO RMS Force 0.006415 0.000300 NO Maximum Displacement 0.083261 0.001800 NO RMS Displacement 0.022071 0.001200 NO Predicted change in Energy=-1.539682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059055 -0.010745 0.157103 2 6 0 -0.010538 0.067052 1.529709 3 6 0 2.073547 -0.039488 2.254849 4 6 0 2.610645 -1.203601 1.685212 5 6 0 1.048970 -2.154414 0.439697 6 6 0 0.607605 -1.162020 -0.406821 7 1 0 -0.246573 0.823584 -0.449731 8 1 0 -0.381779 0.933211 2.038697 9 1 0 1.954424 -0.027184 3.332067 10 1 0 2.888670 -1.995310 2.374890 11 1 0 0.740725 -1.259834 -1.470156 12 1 0 1.513577 -3.050963 0.082505 13 1 0 3.418195 -1.006066 0.989383 14 1 0 2.527294 0.874987 1.896882 15 1 0 0.860821 -2.091552 1.484658 16 1 0 0.235986 -0.780064 2.124249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376569 0.000000 3 C 2.908529 2.209206 0.000000 4 C 3.204470 2.917077 1.402897 0.000000 5 C 2.378047 2.691764 2.969419 2.212279 0.000000 6 C 1.394400 2.375472 3.239375 2.896635 1.377040 7 H 1.075993 2.132190 3.666416 4.102578 3.367192 8 H 2.150764 1.071037 2.649810 3.693984 3.759956 9 H 3.697714 2.668043 1.083854 2.127607 3.702804 10 H 4.106555 3.656921 2.122280 1.086166 2.674843 11 H 2.161682 3.365146 4.140208 3.668256 2.131390 12 H 3.371071 3.760232 3.755213 2.680480 1.071096 13 H 3.600996 3.633145 2.084167 1.084129 2.689625 14 H 3.146991 2.688525 1.081800 2.091000 3.672343 15 H 2.595185 2.328275 2.504968 1.972451 1.063624 16 H 2.119627 1.063888 1.985482 2.451763 2.321098 6 7 8 9 10 6 C 0.000000 7 H 2.161963 0.000000 8 H 3.368892 2.494509 0.000000 9 H 4.132923 4.457599 2.837783 0.000000 10 H 3.692634 5.074878 4.402851 2.379605 0.000000 11 H 1.076090 2.521241 4.287366 5.104295 4.465307 12 H 2.151355 4.288766 4.826251 4.460632 2.874076 13 H 3.142152 4.341565 4.393365 2.930699 1.782871 14 H 3.625141 3.633672 2.913110 1.789371 2.932181 15 H 2.122696 3.669631 3.316655 2.978339 2.216743 16 H 2.586563 3.070818 1.823256 2.231296 2.928545 11 12 13 14 15 11 H 0.000000 12 H 2.493230 0.000000 13 H 3.644527 2.937959 0.000000 14 H 4.368779 4.442147 2.270599 0.000000 15 H 3.071986 1.820053 2.822010 3.427450 0.000000 16 H 3.661241 3.310278 3.386067 2.835662 1.587292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.334835 0.740299 0.290487 2 6 0 0.396197 1.348533 -0.511979 3 6 0 -1.571826 0.662687 0.220886 4 6 0 -1.506947 -0.738703 0.216599 5 6 0 0.498084 -1.341267 -0.498207 6 6 0 1.387314 -0.653099 0.296737 7 1 0 1.961643 1.330878 0.935537 8 1 0 0.267061 2.411328 -0.542162 9 1 0 -2.262325 1.126588 -0.473912 10 1 0 -2.175093 -1.251413 -0.469306 11 1 0 2.060302 -1.188419 0.943644 12 1 0 0.454085 -2.411245 -0.519557 13 1 0 -1.574623 -1.173120 1.207577 14 1 0 -1.654135 1.096085 1.208652 15 1 0 -0.122526 -0.818809 -1.186085 16 1 0 -0.180329 0.767421 -1.191526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7466705 3.4215144 2.3141413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5525350049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.557671488 A.U. after 12 cycles Convg = 0.7487D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006187482 -0.000019611 0.013487705 2 6 0.022674536 0.017109324 -0.000555171 3 6 0.041961040 -0.000544093 -0.001130379 4 6 0.039466576 0.027911350 0.016004388 5 6 0.025302176 0.010751763 -0.003956129 6 6 -0.000453365 -0.013469372 0.007101517 7 1 0.001690826 -0.002655898 0.000874146 8 1 -0.002778415 -0.000700744 -0.000440608 9 1 -0.015964396 -0.001276553 -0.006657662 10 1 -0.014986365 -0.005369229 -0.009346376 11 1 -0.000078863 0.001578833 0.002908989 12 1 -0.001183697 -0.000533590 -0.000715477 13 1 -0.013607480 -0.009328912 -0.008840545 14 1 -0.016848244 0.000866009 -0.003766598 15 1 -0.023749420 -0.024130741 -0.008210000 16 1 -0.035257429 -0.000188534 0.003242199 ------------------------------------------------------------------- Cartesian Forces: Max 0.041961040 RMS 0.014560455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014903117 RMS 0.004912476 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.06997 -0.00909 0.00163 0.00577 0.01086 Eigenvalues --- 0.01243 0.01410 0.01735 0.01765 0.01917 Eigenvalues --- 0.01965 0.02206 0.02522 0.02796 0.03176 Eigenvalues --- 0.03282 0.04089 0.04277 0.04924 0.05581 Eigenvalues --- 0.05724 0.06794 0.07216 0.08258 0.11825 Eigenvalues --- 0.12530 0.13256 0.15588 0.20022 0.21247 Eigenvalues --- 0.25526 0.27634 0.28706 0.29769 0.30692 Eigenvalues --- 0.31950 0.33380 0.35591 0.35736 0.40960 Eigenvalues --- 0.40999 0.564331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15002 0.11528 0.00076 0.50569 0.00109 R6 R7 R8 R9 R10 1 0.00188 -0.20332 -0.00075 -0.00201 0.00261 R11 R12 R13 R14 R15 1 0.07768 0.51081 -0.00005 -0.00144 0.06223 R16 R17 R18 R19 R20 1 -0.00644 -0.15039 0.00113 0.00298 0.00085 A1 A2 A3 A4 A5 1 0.01260 0.01023 -0.02151 0.05708 0.01514 A6 A7 A8 A9 A10 1 0.00821 -0.02042 -0.01251 -0.01593 -0.02328 A11 A12 A13 A14 A15 1 -0.05069 -0.04720 0.02349 0.03936 0.00626 A16 A17 A18 A19 A20 1 0.02126 0.00742 -0.05158 -0.11121 0.00597 A21 A22 A23 A24 A25 1 0.00062 0.01749 0.03584 -0.02909 -0.05194 A26 A27 A28 A29 A30 1 -0.04539 0.01089 0.00437 0.01723 -0.11467 A31 A32 A33 A34 A35 1 -0.05266 0.00703 0.04983 -0.00637 0.01464 A36 A37 A38 A39 A40 1 0.00038 -0.00332 0.01262 -0.02235 0.01100 A41 A42 D1 D2 D3 1 0.18948 0.17367 -0.03570 -0.00490 0.14550 D4 D5 D6 D7 D8 1 -0.05741 -0.02660 0.12380 -0.00115 -0.02527 D9 D10 D11 D12 D13 1 0.02214 -0.00198 0.04326 0.03508 0.05671 D14 D15 D16 D17 D18 1 0.06765 0.00756 -0.00061 0.02102 0.03196 D19 D20 D21 D22 D23 1 -0.02260 0.12145 -0.00361 0.02232 -0.04666 D24 D25 D26 D27 D28 1 -0.03094 -0.00501 -0.07398 0.04740 0.07332 D29 D30 D31 D32 D33 1 0.00435 -0.09216 -0.14202 0.02647 -0.12942 D34 D35 D36 D37 D38 1 -0.04083 0.00026 -0.03625 0.00484 -0.05496 D39 D40 D41 D42 D43 1 -0.01387 -0.06675 -0.02566 0.08878 0.14211 D44 D45 D46 D47 D48 1 -0.03237 0.13124 0.04278 0.06532 -0.00127 D49 D50 D51 D52 D53 1 0.02127 -0.15396 -0.13142 0.03411 -0.11132 RFO step: Lambda0=2.178610094D-04 Lambda=-3.42222629D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.02057198 RMS(Int)= 0.00052490 Iteration 2 RMS(Cart)= 0.00037014 RMS(Int)= 0.00037416 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00037416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60134 -0.01107 0.00000 -0.00869 -0.00865 2.59268 R2 2.63503 0.00735 0.00000 0.00791 0.00796 2.64299 R3 2.03333 -0.00303 0.00000 -0.00206 -0.00206 2.03127 R4 4.17479 -0.00791 0.00000 0.00304 0.00281 4.17760 R5 2.02397 0.00019 0.00000 0.00066 0.00066 2.02463 R6 2.01046 -0.00197 0.00000 -0.00053 -0.00009 2.01037 R7 2.65109 -0.00751 0.00000 -0.02287 -0.02321 2.62788 R8 2.04819 -0.00488 0.00000 -0.00624 -0.00624 2.04195 R9 2.04431 -0.00509 0.00000 -0.00613 -0.00613 2.03817 R10 4.73370 0.01158 0.00000 0.08476 0.08466 4.81836 R11 3.75202 0.00759 0.00000 0.07709 0.07752 3.82954 R12 4.18060 -0.00752 0.00000 0.00344 0.00313 4.18373 R13 2.05256 -0.00586 0.00000 -0.00768 -0.00768 2.04488 R14 2.04871 -0.00616 0.00000 -0.00758 -0.00758 2.04113 R15 3.72739 0.00949 0.00000 0.08489 0.08517 3.81257 R16 4.63316 0.01490 0.00000 0.10004 0.09981 4.73297 R17 2.60223 -0.01096 0.00000 -0.00916 -0.00915 2.59308 R18 2.02408 0.00017 0.00000 0.00073 0.00073 2.02480 R19 2.00996 -0.00204 0.00000 -0.00046 0.00001 2.00997 R20 2.03351 -0.00303 0.00000 -0.00207 -0.00207 2.03145 A1 2.05987 0.00413 0.00000 0.01158 0.01146 2.07133 A2 2.09922 -0.00097 0.00000 -0.00075 -0.00078 2.09844 A3 2.12218 -0.00332 0.00000 -0.01188 -0.01188 2.11029 A4 1.85133 -0.00737 0.00000 -0.01580 -0.01578 1.83555 A5 2.13778 0.00277 0.00000 0.00194 0.00196 2.13974 A6 2.09499 -0.00152 0.00000 0.00320 0.00294 2.09793 A7 1.78237 0.00365 0.00000 0.01106 0.01096 1.79333 A8 2.04730 -0.00160 0.00000 -0.00783 -0.00817 2.03913 A9 1.84201 0.00475 0.00000 0.01419 0.01419 1.85620 A10 1.79466 -0.00774 0.00000 -0.04351 -0.04362 1.75104 A11 1.81966 -0.00606 0.00000 -0.03994 -0.03995 1.77971 A12 1.02614 0.00507 0.00000 0.01019 0.01006 1.03620 A13 2.04323 0.00410 0.00000 0.02084 0.02050 2.06373 A14 1.98942 0.00110 0.00000 0.01590 0.01605 2.00547 A15 1.94483 0.00158 0.00000 0.01604 0.01411 1.95894 A16 1.83555 -0.00148 0.00000 -0.01659 -0.01661 1.81894 A17 1.53868 -0.00789 0.00000 -0.04481 -0.04474 1.49394 A18 2.48785 -0.00146 0.00000 -0.01210 -0.01288 2.47497 A19 2.32092 -0.00590 0.00000 -0.04219 -0.04260 2.27832 A20 0.68591 0.00635 0.00000 0.01853 0.01833 0.70425 A21 1.89123 0.00236 0.00000 0.00427 0.00420 1.89543 A22 2.03198 0.00510 0.00000 0.02436 0.02382 2.05580 A23 1.97642 0.00190 0.00000 0.01950 0.01949 1.99592 A24 1.79764 -0.00731 0.00000 -0.04220 -0.04220 1.75544 A25 1.81603 -0.00604 0.00000 -0.04037 -0.04032 1.77571 A26 1.03718 0.00444 0.00000 0.00796 0.00782 1.04500 A27 1.92803 0.00171 0.00000 0.01925 0.01719 1.94522 A28 1.53429 -0.00756 0.00000 -0.04390 -0.04369 1.49061 A29 1.83396 -0.00131 0.00000 -0.01731 -0.01728 1.81668 A30 2.31526 -0.00600 0.00000 -0.04285 -0.04317 2.27209 A31 2.50633 -0.00178 0.00000 -0.01459 -0.01531 2.49102 A32 0.70245 0.00581 0.00000 0.01572 0.01557 0.71802 A33 1.83653 -0.00664 0.00000 -0.01245 -0.01242 1.82411 A34 1.81450 0.00231 0.00000 0.00508 0.00494 1.81944 A35 2.13798 0.00293 0.00000 0.00145 0.00145 2.13943 A36 2.09978 -0.00127 0.00000 0.00366 0.00334 2.10312 A37 2.04186 -0.00204 0.00000 -0.00798 -0.00825 2.03361 A38 2.06291 0.00437 0.00000 0.01172 0.01157 2.07449 A39 2.12156 -0.00342 0.00000 -0.01193 -0.01192 2.10964 A40 2.09704 -0.00110 0.00000 -0.00079 -0.00079 2.09626 A41 1.83884 -0.01057 0.00000 -0.05160 -0.05125 1.78759 A42 1.83580 -0.00966 0.00000 -0.04833 -0.04800 1.78780 D1 1.06866 -0.00233 0.00000 -0.01076 -0.01055 1.05811 D2 3.09790 -0.00193 0.00000 -0.00812 -0.00803 3.08987 D3 -0.13081 -0.00688 0.00000 -0.04593 -0.04604 -0.17685 D4 -2.00735 0.00067 0.00000 0.00770 0.00791 -1.99944 D5 0.02188 0.00107 0.00000 0.01034 0.01043 0.03231 D6 3.07636 -0.00389 0.00000 -0.02747 -0.02758 3.04878 D7 -0.00074 -0.00007 0.00000 0.00015 0.00020 -0.00055 D8 -3.08048 0.00291 0.00000 0.01870 0.01861 -3.06187 D9 3.07436 -0.00301 0.00000 -0.01811 -0.01795 3.05642 D10 -0.00537 -0.00003 0.00000 0.00044 0.00047 -0.00490 D11 -0.94095 0.00290 0.00000 0.01095 0.01071 -0.93024 D12 -3.09138 -0.00017 0.00000 0.00185 0.00228 -3.08910 D13 1.16039 0.00346 0.00000 0.01665 0.01631 1.17670 D14 -1.34382 0.00316 0.00000 0.00860 0.00877 -1.33505 D15 3.08527 0.00146 0.00000 0.01074 0.01061 3.09587 D16 0.93484 -0.00161 0.00000 0.00164 0.00218 0.93702 D17 -1.09657 0.00203 0.00000 0.01645 0.01621 -1.08036 D18 2.68240 0.00172 0.00000 0.00839 0.00867 2.69107 D19 1.11420 -0.00013 0.00000 0.01939 0.01930 1.13350 D20 -2.11008 -0.00461 0.00000 -0.01605 -0.01611 -2.12619 D21 0.00611 0.00031 0.00000 0.00099 0.00096 0.00708 D22 -2.00865 0.00484 0.00000 0.03682 0.03743 -1.97122 D23 2.01136 -0.00454 0.00000 -0.03482 -0.03499 1.97637 D24 1.98937 -0.00391 0.00000 -0.03237 -0.03283 1.95655 D25 -0.02540 0.00062 0.00000 0.00346 0.00364 -0.02176 D26 -2.28856 -0.00876 0.00000 -0.06818 -0.06878 -2.35735 D27 -1.98005 0.00416 0.00000 0.03246 0.03244 -1.94761 D28 2.28837 0.00869 0.00000 0.06829 0.06891 2.35727 D29 0.02520 -0.00068 0.00000 -0.00335 -0.00351 0.02168 D30 1.55197 0.00325 0.00000 0.01032 0.01059 1.56256 D31 -3.05554 -0.00403 0.00000 -0.02960 -0.02934 -3.08488 D32 0.30394 0.00559 0.00000 0.05970 0.05908 0.36302 D33 2.05072 0.00272 0.00000 0.01106 0.01084 2.06156 D34 0.92134 -0.00311 0.00000 -0.01090 -0.01066 0.91067 D35 -3.09469 -0.00203 0.00000 -0.01321 -0.01303 -3.10773 D36 3.08388 -0.00002 0.00000 -0.00376 -0.00407 3.07981 D37 -0.93216 0.00105 0.00000 -0.00607 -0.00644 -0.93859 D38 -1.18655 -0.00323 0.00000 -0.01403 -0.01388 -1.20043 D39 1.08060 -0.00215 0.00000 -0.01634 -0.01625 1.06435 D40 1.33848 -0.00316 0.00000 -0.00816 -0.00833 1.33015 D41 -2.67756 -0.00208 0.00000 -0.01047 -0.01070 -2.68825 D42 -1.56747 -0.00287 0.00000 -0.00711 -0.00743 -1.57490 D43 3.03331 0.00410 0.00000 0.03126 0.03089 3.06420 D44 -0.32893 -0.00577 0.00000 -0.05921 -0.05846 -0.38739 D45 -2.06537 -0.00268 0.00000 -0.00856 -0.00835 -2.07372 D46 -1.04213 0.00137 0.00000 0.00588 0.00570 -1.03644 D47 2.03850 -0.00165 0.00000 -0.01281 -0.01299 2.02551 D48 -3.10208 0.00211 0.00000 0.00887 0.00883 -3.09325 D49 -0.02144 -0.00091 0.00000 -0.00982 -0.00986 -0.03130 D50 0.13292 0.00718 0.00000 0.04686 0.04701 0.17994 D51 -3.06962 0.00416 0.00000 0.02817 0.02832 -3.04130 D52 -1.09699 -0.00053 0.00000 -0.02327 -0.02311 -1.12009 D53 2.13301 0.00401 0.00000 0.01223 0.01237 2.14538 Item Value Threshold Converged? Maximum Force 0.014903 0.000450 NO RMS Force 0.004912 0.000300 NO Maximum Displacement 0.082689 0.001800 NO RMS Displacement 0.020558 0.001200 NO Predicted change in Energy=-1.229517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067204 -0.012250 0.176036 2 6 0 -0.007921 0.080547 1.542820 3 6 0 2.084209 -0.040551 2.246723 4 6 0 2.620231 -1.194094 1.684738 5 6 0 1.064740 -2.162968 0.442466 6 6 0 0.618740 -1.166650 -0.389014 7 1 0 -0.220780 0.820494 -0.439605 8 1 0 -0.375410 0.953999 2.042721 9 1 0 1.930521 -0.016494 3.316019 10 1 0 2.877525 -2.007194 2.350785 11 1 0 0.761866 -1.246564 -1.451437 12 1 0 1.536321 -3.052492 0.075823 13 1 0 3.400667 -1.015272 0.959755 14 1 0 2.499657 0.882025 1.873176 15 1 0 0.847125 -2.135308 1.483229 16 1 0 0.195929 -0.769633 2.148958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371990 0.000000 3 C 2.890823 2.210691 0.000000 4 C 3.192317 2.924386 1.390614 0.000000 5 C 2.385718 2.719328 2.966364 2.213935 0.000000 6 C 1.398611 2.383315 3.219132 2.882215 1.372197 7 H 1.074901 2.126698 3.642902 4.079552 3.366253 8 H 2.148036 1.071385 2.660916 3.703555 3.788183 9 H 3.651228 2.628918 1.080552 2.126857 3.689747 10 H 4.075198 3.652023 2.123173 1.082104 2.636691 11 H 2.157488 3.364427 4.108461 3.645802 2.125652 12 H 3.378079 3.788495 3.752969 2.686468 1.071479 13 H 3.568227 3.627569 2.083130 1.080120 2.653554 14 H 3.097876 2.653196 1.078555 2.088137 3.657581 15 H 2.612357 2.375851 2.549767 2.017523 1.063630 16 H 2.117220 1.063843 2.026504 2.504577 2.368192 6 7 8 9 10 6 C 0.000000 7 H 2.157799 0.000000 8 H 3.376214 2.490719 0.000000 9 H 4.095229 4.408329 2.807216 0.000000 10 H 3.648989 5.038015 4.409666 2.406528 0.000000 11 H 1.074995 2.502424 4.283108 5.060382 4.417179 12 H 2.148121 4.284051 4.855447 4.457752 2.840235 13 H 3.095352 4.294546 4.394269 2.951418 1.786772 14 H 3.585027 3.571207 2.880961 1.792498 2.952707 15 H 2.120319 3.684357 3.369190 3.003705 2.211695 16 H 2.603400 3.066400 1.818961 2.222175 2.960279 11 12 13 14 15 11 H 0.000000 12 H 2.488710 0.000000 13 H 3.581984 2.899549 0.000000 14 H 4.313219 4.431582 2.290391 0.000000 15 H 3.067474 1.815767 2.837091 3.462257 0.000000 16 H 3.675675 3.362437 3.427081 2.848015 1.652973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.325299 0.737010 -0.288768 2 6 0 -0.400401 1.362725 0.508352 3 6 0 1.563792 0.660742 -0.223988 4 6 0 1.509728 -0.728811 -0.218918 5 6 0 -0.489680 -1.355110 0.496361 6 6 0 -1.370707 -0.660854 -0.294034 7 1 0 -1.945706 1.312137 -0.951893 8 1 0 -0.279524 2.427122 0.526053 9 1 0 2.219725 1.149516 0.482018 10 1 0 2.145095 -1.255855 0.480713 11 1 0 -2.030508 -1.188841 -0.958493 12 1 0 -0.442986 -2.425530 0.505764 13 1 0 1.543317 -1.179511 -1.199938 14 1 0 1.610884 1.109881 -1.203446 15 1 0 0.101220 -0.847629 1.220660 16 1 0 0.153885 0.804501 1.224534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6942185 3.4627529 2.3224640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7371863289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.569940150 A.U. after 14 cycles Convg = 0.5253D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005421220 -0.001165562 0.010632215 2 6 0.018646409 0.012284005 -0.000858414 3 6 0.036861207 0.002085557 0.000700972 4 6 0.035736418 0.022615960 0.013042529 5 6 0.019646919 0.009363095 -0.002164547 6 6 -0.001523236 -0.010449522 0.006019062 7 1 0.001236989 -0.001658727 0.000564577 8 1 -0.002065363 -0.000195429 -0.000871375 9 1 -0.013194045 -0.001695561 -0.005016286 10 1 -0.012718250 -0.004619989 -0.006836603 11 1 0.000163103 0.001143704 0.001895594 12 1 -0.000795805 -0.000104302 -0.001150128 13 1 -0.010987841 -0.007947648 -0.007901954 14 1 -0.014227592 0.001303083 -0.003200655 15 1 -0.020985968 -0.020192266 -0.007145779 16 1 -0.030371726 -0.000766399 0.002290791 ------------------------------------------------------------------- Cartesian Forces: Max 0.036861207 RMS 0.012355987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012524197 RMS 0.003884566 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 4 5 6 Eigenvalues --- -0.07007 -0.00907 0.00163 0.00576 0.01115 Eigenvalues --- 0.01240 0.01465 0.01734 0.01762 0.01913 Eigenvalues --- 0.01962 0.02193 0.02510 0.02789 0.03167 Eigenvalues --- 0.03361 0.04067 0.04269 0.04917 0.05608 Eigenvalues --- 0.05706 0.06762 0.07190 0.08240 0.11768 Eigenvalues --- 0.12507 0.13235 0.15525 0.19948 0.21237 Eigenvalues --- 0.25409 0.27634 0.28699 0.29769 0.30685 Eigenvalues --- 0.31838 0.33276 0.35589 0.35733 0.40960 Eigenvalues --- 0.40999 0.563831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15078 0.11741 0.00077 0.50596 0.00113 R6 R7 R8 R9 R10 1 -0.00197 -0.20161 -0.00082 -0.00208 0.00647 R11 R12 R13 R14 R15 1 0.08431 0.51134 -0.00013 -0.00150 0.06917 R16 R17 R18 R19 R20 1 -0.00161 -0.15103 0.00117 -0.00141 0.00085 A1 A2 A3 A4 A5 1 0.01472 0.00953 -0.02262 0.05539 0.01616 A6 A7 A8 A9 A10 1 0.00776 -0.01982 -0.00867 -0.01618 -0.02349 A11 A12 A13 A14 A15 1 -0.05439 -0.04649 0.02368 0.04067 0.00177 A16 A17 A18 A19 A20 1 0.01705 0.00333 -0.05404 -0.11175 0.00455 A21 A22 A23 A24 A25 1 -0.00007 0.01797 0.03793 -0.02936 -0.05607 A26 A27 A28 A29 A30 1 -0.04424 0.00642 0.00009 0.01295 -0.11495 A31 A32 A33 A34 A35 1 -0.05532 0.00554 0.04816 -0.00561 0.01587 A36 A37 A38 A39 A40 1 0.00053 -0.00025 0.01465 -0.02339 0.01034 A41 A42 D1 D2 D3 1 0.18383 0.16841 -0.03576 -0.00527 0.14282 D4 D5 D6 D7 D8 1 -0.05647 -0.02599 0.12211 -0.00112 -0.02445 D9 D10 D11 D12 D13 1 0.02136 -0.00197 0.04498 0.03627 0.05846 D14 D15 D16 D17 D18 1 0.06597 0.00840 -0.00030 0.02188 0.02939 D19 D20 D21 D22 D23 1 -0.02025 0.12120 -0.00352 0.02335 -0.05148 D24 D25 D26 D27 D28 1 -0.03166 -0.00479 -0.07961 0.05193 0.07880 D29 D30 D31 D32 D33 1 0.00398 -0.09451 -0.14213 0.02584 -0.12758 D34 D35 D36 D37 D38 1 -0.04256 -0.00081 -0.03764 0.00411 -0.05696 D39 D40 D41 D42 D43 1 -0.01521 -0.06522 -0.02347 0.09134 0.14238 D44 D45 D46 D47 D48 1 -0.03077 0.12920 0.04284 0.06439 -0.00103 D49 D50 D51 D52 D53 1 0.02052 -0.15145 -0.12990 0.03101 -0.11178 RFO step: Lambda0=2.320060087D-05 Lambda=-2.70191207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02007470 RMS(Int)= 0.00048634 Iteration 2 RMS(Cart)= 0.00034633 RMS(Int)= 0.00033208 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59268 -0.00899 0.00000 -0.01100 -0.01097 2.58171 R2 2.64299 0.00471 0.00000 0.00472 0.00475 2.64774 R3 2.03127 -0.00194 0.00000 -0.00114 -0.00114 2.03013 R4 4.17760 -0.00526 0.00000 -0.00250 -0.00271 4.17489 R5 2.02463 0.00014 0.00000 0.00066 0.00066 2.02528 R6 2.01037 -0.00138 0.00000 -0.00009 0.00038 2.01076 R7 2.62788 -0.00463 0.00000 -0.01036 -0.01075 2.61713 R8 2.04195 -0.00313 0.00000 -0.00428 -0.00428 2.03766 R9 2.03817 -0.00326 0.00000 -0.00415 -0.00415 2.03402 R10 4.81836 0.01000 0.00000 0.09168 0.09162 4.90998 R11 3.82954 0.00729 0.00000 0.08357 0.08388 3.91342 R12 4.18373 -0.00505 0.00000 -0.00390 -0.00418 4.17955 R13 2.04488 -0.00376 0.00000 -0.00518 -0.00518 2.03970 R14 2.04113 -0.00395 0.00000 -0.00504 -0.00504 2.03609 R15 3.81257 0.00866 0.00000 0.09043 0.09063 3.90319 R16 4.73297 0.01252 0.00000 0.10476 0.10460 4.83757 R17 2.59308 -0.00878 0.00000 -0.01034 -0.01034 2.58274 R18 2.02480 0.00013 0.00000 0.00069 0.00069 2.02550 R19 2.00997 -0.00139 0.00000 0.00009 0.00062 2.01059 R20 2.03145 -0.00194 0.00000 -0.00117 -0.00117 2.03028 A1 2.07133 0.00316 0.00000 0.01036 0.01019 2.08152 A2 2.09844 -0.00084 0.00000 -0.00157 -0.00157 2.09687 A3 2.11029 -0.00249 0.00000 -0.01020 -0.01018 2.10012 A4 1.83555 -0.00509 0.00000 -0.01303 -0.01300 1.82256 A5 2.13974 0.00186 0.00000 -0.00040 -0.00041 2.13933 A6 2.09793 -0.00099 0.00000 0.00320 0.00285 2.10078 A7 1.79333 0.00252 0.00000 0.00920 0.00907 1.80240 A8 2.03913 -0.00132 0.00000 -0.00728 -0.00771 2.03142 A9 1.85620 0.00324 0.00000 0.01108 0.01105 1.86725 A10 1.75104 -0.00607 0.00000 -0.03769 -0.03776 1.71328 A11 1.77971 -0.00490 0.00000 -0.03630 -0.03624 1.74347 A12 1.03620 0.00330 0.00000 0.00713 0.00695 1.04314 A13 2.06373 0.00311 0.00000 0.01504 0.01466 2.07839 A14 2.00547 0.00113 0.00000 0.01432 0.01447 2.01994 A15 1.95894 0.00107 0.00000 0.01479 0.01325 1.97219 A16 1.81894 -0.00133 0.00000 -0.01794 -0.01793 1.80100 A17 1.49394 -0.00616 0.00000 -0.04060 -0.04041 1.45353 A18 2.47497 -0.00149 0.00000 -0.01313 -0.01385 2.46112 A19 2.27832 -0.00502 0.00000 -0.03890 -0.03926 2.23906 A20 0.70425 0.00438 0.00000 0.01466 0.01451 0.71875 A21 1.89543 0.00139 0.00000 0.00237 0.00228 1.89772 A22 2.05580 0.00379 0.00000 0.01778 0.01723 2.07303 A23 1.99592 0.00170 0.00000 0.01720 0.01719 2.01310 A24 1.75544 -0.00573 0.00000 -0.03684 -0.03685 1.71859 A25 1.77571 -0.00486 0.00000 -0.03649 -0.03637 1.73934 A26 1.04500 0.00283 0.00000 0.00532 0.00512 1.05011 A27 1.94522 0.00121 0.00000 0.01776 0.01610 1.96132 A28 1.49061 -0.00588 0.00000 -0.03997 -0.03968 1.45093 A29 1.81668 -0.00122 0.00000 -0.01861 -0.01858 1.79810 A30 2.27209 -0.00505 0.00000 -0.03897 -0.03929 2.23281 A31 2.49102 -0.00175 0.00000 -0.01544 -0.01608 2.47493 A32 0.71802 0.00396 0.00000 0.01222 0.01211 0.73013 A33 1.82411 -0.00454 0.00000 -0.01004 -0.00998 1.81414 A34 1.81944 0.00148 0.00000 0.00337 0.00318 1.82262 A35 2.13943 0.00197 0.00000 -0.00086 -0.00089 2.13854 A36 2.10312 -0.00086 0.00000 0.00323 0.00280 2.10592 A37 2.03361 -0.00158 0.00000 -0.00711 -0.00745 2.02616 A38 2.07449 0.00327 0.00000 0.01031 0.01012 2.08460 A39 2.10964 -0.00254 0.00000 -0.01011 -0.01008 2.09956 A40 2.09626 -0.00089 0.00000 -0.00157 -0.00156 2.09470 A41 1.78759 -0.00819 0.00000 -0.05474 -0.05437 1.73322 A42 1.78780 -0.00752 0.00000 -0.05121 -0.05084 1.73696 D1 1.05811 -0.00159 0.00000 -0.00844 -0.00823 1.04989 D2 3.08987 -0.00138 0.00000 -0.00742 -0.00735 3.08251 D3 -0.17685 -0.00581 0.00000 -0.05157 -0.05168 -0.22853 D4 -1.99944 0.00083 0.00000 0.01091 0.01112 -1.98832 D5 0.03231 0.00105 0.00000 0.01193 0.01199 0.04430 D6 3.04878 -0.00339 0.00000 -0.03222 -0.03234 3.01644 D7 -0.00055 -0.00002 0.00000 0.00029 0.00032 -0.00023 D8 -3.06187 0.00236 0.00000 0.01986 0.01979 -3.04208 D9 3.05642 -0.00238 0.00000 -0.01876 -0.01864 3.03778 D10 -0.00490 0.00000 0.00000 0.00081 0.00084 -0.00406 D11 -0.93024 0.00222 0.00000 0.00938 0.00911 -0.92113 D12 -3.08910 0.00027 0.00000 0.00578 0.00608 -3.08302 D13 1.17670 0.00257 0.00000 0.01318 0.01295 1.18965 D14 -1.33505 0.00242 0.00000 0.00685 0.00707 -1.32798 D15 3.09587 0.00133 0.00000 0.01161 0.01147 3.10734 D16 0.93702 -0.00062 0.00000 0.00802 0.00843 0.94545 D17 -1.08036 0.00168 0.00000 0.01541 0.01530 -1.06506 D18 2.69107 0.00153 0.00000 0.00909 0.00942 2.70049 D19 1.13350 0.00043 0.00000 0.02317 0.02305 1.15655 D20 -2.12619 -0.00353 0.00000 -0.01807 -0.01817 -2.14436 D21 0.00708 0.00021 0.00000 0.00068 0.00066 0.00774 D22 -1.97122 0.00427 0.00000 0.03545 0.03601 -1.93521 D23 1.97637 -0.00394 0.00000 -0.03315 -0.03323 1.94314 D24 1.95655 -0.00351 0.00000 -0.03086 -0.03131 1.92523 D25 -0.02176 0.00056 0.00000 0.00391 0.00404 -0.01772 D26 -2.35735 -0.00766 0.00000 -0.06470 -0.06520 -2.42255 D27 -1.94761 0.00357 0.00000 0.03060 0.03054 -1.91707 D28 2.35727 0.00763 0.00000 0.06538 0.06589 2.42317 D29 0.02168 -0.00058 0.00000 -0.00323 -0.00335 0.01833 D30 1.56256 0.00236 0.00000 0.01211 0.01241 1.57497 D31 -3.08488 -0.00334 0.00000 -0.02055 -0.02031 -3.10519 D32 0.36302 0.00508 0.00000 0.05752 0.05691 0.41992 D33 2.06156 0.00195 0.00000 0.01307 0.01283 2.07439 D34 0.91067 -0.00236 0.00000 -0.00925 -0.00898 0.90170 D35 -3.10773 -0.00173 0.00000 -0.01388 -0.01370 -3.12143 D36 3.07981 -0.00044 0.00000 -0.00743 -0.00762 3.07218 D37 -0.93859 0.00019 0.00000 -0.01206 -0.01235 -0.95094 D38 -1.20043 -0.00242 0.00000 -0.01113 -0.01103 -1.21146 D39 1.06435 -0.00179 0.00000 -0.01576 -0.01576 1.04860 D40 1.33015 -0.00245 0.00000 -0.00678 -0.00697 1.32318 D41 -2.68825 -0.00182 0.00000 -0.01141 -0.01169 -2.69995 D42 -1.57490 -0.00204 0.00000 -0.00887 -0.00921 -1.58411 D43 3.06420 0.00341 0.00000 0.02281 0.02248 3.08669 D44 -0.38739 -0.00515 0.00000 -0.05577 -0.05508 -0.44248 D45 -2.07372 -0.00186 0.00000 -0.01052 -0.01028 -2.08400 D46 -1.03644 0.00086 0.00000 0.00377 0.00357 -1.03287 D47 2.02551 -0.00159 0.00000 -0.01605 -0.01625 2.00926 D48 -3.09325 0.00153 0.00000 0.00841 0.00839 -3.08486 D49 -0.03130 -0.00091 0.00000 -0.01142 -0.01143 -0.04273 D50 0.17994 0.00603 0.00000 0.05301 0.05317 0.23311 D51 -3.04130 0.00359 0.00000 0.03318 0.03335 -3.00795 D52 -1.12009 -0.00092 0.00000 -0.02744 -0.02723 -1.14733 D53 2.14538 0.00306 0.00000 0.01414 0.01436 2.15974 Item Value Threshold Converged? Maximum Force 0.012524 0.000450 NO RMS Force 0.003885 0.000300 NO Maximum Displacement 0.081097 0.001800 NO RMS Displacement 0.020030 0.001200 NO Predicted change in Energy=-9.974752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075341 -0.014750 0.194918 2 6 0 -0.003266 0.091696 1.554679 3 6 0 2.093294 -0.038468 2.239012 4 6 0 2.630269 -1.186925 1.681591 5 6 0 1.080134 -2.168905 0.446879 6 6 0 0.629210 -1.170810 -0.370685 7 1 0 -0.195758 0.817540 -0.427910 8 1 0 -0.367650 0.972613 2.044396 9 1 0 1.909865 -0.007705 3.301136 10 1 0 2.867039 -2.017198 2.329366 11 1 0 0.783319 -1.234584 -1.432037 12 1 0 1.558218 -3.051011 0.069811 13 1 0 3.384751 -1.025287 0.929574 14 1 0 2.472633 0.890958 1.850667 15 1 0 0.829372 -2.178223 1.480820 16 1 0 0.153856 -0.761348 2.170977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366184 0.000000 3 C 2.872459 2.209258 0.000000 4 C 3.179913 2.930271 1.384924 0.000000 5 C 2.390288 2.740674 2.962599 2.211723 0.000000 6 C 1.401126 2.387671 3.199415 2.866415 1.366725 7 H 1.074298 2.120038 3.617318 4.056391 3.363333 8 H 2.142824 1.071734 2.667659 3.712512 3.810154 9 H 3.607509 2.592309 1.078285 2.128959 3.675054 10 H 4.044657 3.645027 2.126550 1.079364 2.599962 11 H 2.153187 3.361280 4.077172 3.620521 2.119287 12 H 3.381340 3.810468 3.750620 2.687367 1.071846 13 H 3.537386 3.621749 2.087175 1.077450 2.617654 14 H 3.051036 2.618493 1.076357 2.090702 3.643136 15 H 2.627304 2.418941 2.598250 2.065481 1.063956 16 H 2.113855 1.064047 2.070894 2.559929 2.410752 6 7 8 9 10 6 C 0.000000 7 H 2.153459 0.000000 8 H 3.379439 2.483122 0.000000 9 H 4.058960 4.361246 2.779837 0.000000 10 H 3.607565 5.001904 4.413999 2.428699 0.000000 11 H 1.074376 2.485574 4.275750 5.017695 4.370644 12 H 2.142953 4.276663 4.878268 4.452732 2.808446 13 H 3.050386 4.249567 4.394876 2.972384 1.792019 14 H 3.547323 3.509646 2.848053 1.796709 2.973564 15 H 2.117313 3.697126 3.417345 3.031859 2.213153 16 H 2.617951 3.060937 1.815106 2.220091 2.993929 11 12 13 14 15 11 H 0.000000 12 H 2.481012 0.000000 13 H 3.519724 2.859890 0.000000 14 H 4.260030 4.421168 2.313518 0.000000 15 H 3.062239 1.812159 2.857113 3.500995 0.000000 16 H 3.688074 3.410233 3.471229 2.865212 1.714694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.316199 0.731925 -0.286986 2 6 0 -0.405566 1.373228 0.504176 3 6 0 1.554809 0.663481 -0.226584 4 6 0 1.511730 -0.720760 -0.220860 5 6 0 -0.479223 -1.366437 0.493928 6 6 0 -1.353339 -0.668701 -0.291579 7 1 0 -1.929366 1.293072 -0.967616 8 1 0 -0.294983 2.439229 0.509209 9 1 0 2.178843 1.171416 0.491247 10 1 0 2.118415 -1.256530 0.493220 11 1 0 -1.998271 -1.191540 -0.973479 12 1 0 -0.429825 -2.437140 0.490721 13 1 0 1.514625 -1.186272 -1.192554 14 1 0 1.568744 1.126606 -1.198112 15 1 0 0.076424 -0.874672 1.256442 16 1 0 0.122117 0.839412 1.258355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6492777 3.5060956 2.3328500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9659705983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.579907308 A.U. after 12 cycles Convg = 0.4484D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004553175 -0.001915250 0.005189840 2 6 0.014849486 0.008659142 0.002126866 3 6 0.032093405 0.002054904 0.000765381 4 6 0.030398241 0.019590883 0.010900637 5 6 0.015717455 0.006072834 0.000802444 6 6 -0.002947960 -0.006218105 0.003275742 7 1 0.000949595 -0.001001577 0.000309576 8 1 -0.001429806 0.000180668 -0.001086931 9 1 -0.010432058 -0.001839480 -0.003830721 10 1 -0.010411133 -0.003585838 -0.004936954 11 1 0.000311720 0.000888009 0.001198903 12 1 -0.000431935 0.000199123 -0.001363772 13 1 -0.008760114 -0.006636039 -0.006437834 14 1 -0.011658299 0.001247613 -0.002420404 15 1 -0.018028451 -0.016676991 -0.006135450 16 1 -0.025666970 -0.001019896 0.001642677 ------------------------------------------------------------------- Cartesian Forces: Max 0.032093405 RMS 0.010253578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010163523 RMS 0.002975972 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 5 6 7 Eigenvalues --- -0.06988 -0.00903 0.00163 0.00576 0.01121 Eigenvalues --- 0.01236 0.01398 0.01735 0.01760 0.01909 Eigenvalues --- 0.01969 0.02177 0.02497 0.02779 0.03157 Eigenvalues --- 0.03360 0.04046 0.04252 0.04908 0.05557 Eigenvalues --- 0.05683 0.06730 0.07163 0.08222 0.11736 Eigenvalues --- 0.12478 0.13194 0.15442 0.19867 0.21227 Eigenvalues --- 0.25470 0.27633 0.28696 0.29768 0.30673 Eigenvalues --- 0.31700 0.33130 0.35589 0.35728 0.40960 Eigenvalues --- 0.40999 0.563241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14909 0.11894 0.00077 0.50646 0.00116 R6 R7 R8 R9 R10 1 -0.00590 -0.20076 -0.00087 -0.00214 0.00754 R11 R12 R13 R14 R15 1 0.08848 0.51221 -0.00020 -0.00160 0.07341 R16 R17 R18 R19 R20 1 0.00003 -0.14957 0.00120 -0.00593 0.00085 A1 A2 A3 A4 A5 1 0.01634 0.00889 -0.02327 0.05390 0.01714 A6 A7 A8 A9 A10 1 0.00764 -0.01912 -0.00427 -0.01623 -0.02293 A11 A12 A13 A14 A15 1 -0.05712 -0.04556 0.02347 0.04150 -0.00314 A16 A17 A18 A19 A20 1 0.01348 0.00059 -0.05558 -0.11087 0.00271 A21 A22 A23 A24 A25 1 -0.00028 0.01787 0.03939 -0.02881 -0.05922 A26 A27 A28 A29 A30 1 -0.04281 0.00135 -0.00276 0.00938 -0.11382 A31 A32 A33 A34 A35 1 -0.05691 0.00369 0.04666 -0.00456 0.01703 A36 A37 A38 A39 A40 1 0.00101 0.00344 0.01621 -0.02401 0.00975 A41 A42 D1 D2 D3 1 0.17970 0.16451 -0.03589 -0.00561 0.14181 D4 D5 D6 D7 D8 1 -0.05606 -0.02579 0.12164 -0.00106 -0.02412 D9 D10 D11 D12 D13 1 0.02110 -0.00196 0.04631 0.03700 0.05998 D14 D15 D16 D17 D18 1 0.06388 0.00886 -0.00046 0.02253 0.02643 D19 D20 D21 D22 D23 1 -0.01857 0.12198 -0.00343 0.02330 -0.05520 D24 D25 D26 D27 D28 1 -0.03136 -0.00463 -0.08314 0.05547 0.08220 D29 D30 D31 D32 D33 1 0.00370 -0.09697 -0.14155 0.02371 -0.12600 D34 D35 D36 D37 D38 1 -0.04383 -0.00137 -0.03846 0.00400 -0.05871 D39 D40 D41 D42 D43 1 -0.01625 -0.06325 -0.02079 0.09398 0.14191 D44 D45 D46 D47 D48 1 -0.02778 0.12743 0.04314 0.06417 -0.00083 D49 D50 D51 D52 D53 1 0.02020 -0.15065 -0.12962 0.02868 -0.11324 RFO step: Lambda0=1.521683903D-06 Lambda=-2.09343545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.01879991 RMS(Int)= 0.00046537 Iteration 2 RMS(Cart)= 0.00033416 RMS(Int)= 0.00030948 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00030948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58171 -0.00430 0.00000 0.00230 0.00233 2.58404 R2 2.64774 0.00244 0.00000 0.00019 0.00020 2.64795 R3 2.03013 -0.00120 0.00000 -0.00064 -0.00064 2.02949 R4 4.17489 -0.00308 0.00000 -0.00278 -0.00295 4.17194 R5 2.02528 0.00014 0.00000 0.00070 0.00070 2.02598 R6 2.01076 -0.00094 0.00000 0.00065 0.00114 2.01190 R7 2.61713 -0.00427 0.00000 -0.01303 -0.01343 2.60370 R8 2.03766 -0.00205 0.00000 -0.00326 -0.00326 2.03440 R9 2.03402 -0.00216 0.00000 -0.00328 -0.00328 2.03074 R10 4.90998 0.00827 0.00000 0.09346 0.09339 5.00337 R11 3.91342 0.00675 0.00000 0.09027 0.09053 4.00396 R12 4.17955 -0.00293 0.00000 -0.00155 -0.00176 4.17779 R13 2.03970 -0.00249 0.00000 -0.00398 -0.00398 2.03572 R14 2.03609 -0.00264 0.00000 -0.00405 -0.00405 2.03203 R15 3.90319 0.00770 0.00000 0.09483 0.09500 3.99819 R16 4.83757 0.01016 0.00000 0.10660 0.10645 4.94401 R17 2.58274 -0.00445 0.00000 0.00084 0.00083 2.58356 R18 2.02550 0.00012 0.00000 0.00071 0.00071 2.02621 R19 2.01059 -0.00089 0.00000 0.00050 0.00097 2.01156 R20 2.03028 -0.00119 0.00000 -0.00064 -0.00064 2.02964 A1 2.08152 0.00209 0.00000 0.00829 0.00808 2.08961 A2 2.09687 -0.00051 0.00000 -0.00268 -0.00268 2.09420 A3 2.10012 -0.00176 0.00000 -0.00747 -0.00745 2.09267 A4 1.82256 -0.00351 0.00000 -0.01154 -0.01148 1.81107 A5 2.13933 0.00111 0.00000 -0.00344 -0.00346 2.13587 A6 2.10078 -0.00047 0.00000 0.00268 0.00224 2.10302 A7 1.80240 0.00183 0.00000 0.00709 0.00688 1.80928 A8 2.03142 -0.00115 0.00000 -0.00552 -0.00591 2.02551 A9 1.86725 0.00242 0.00000 0.01054 0.01050 1.87776 A10 1.71328 -0.00471 0.00000 -0.03440 -0.03447 1.67881 A11 1.74347 -0.00389 0.00000 -0.03368 -0.03360 1.70987 A12 1.04314 0.00226 0.00000 0.00518 0.00500 1.04814 A13 2.07839 0.00217 0.00000 0.01150 0.01112 2.08951 A14 2.01994 0.00103 0.00000 0.01439 0.01457 2.03451 A15 1.97219 0.00070 0.00000 0.01117 0.00984 1.98203 A16 1.80100 -0.00120 0.00000 -0.01742 -0.01743 1.78357 A17 1.45353 -0.00477 0.00000 -0.03708 -0.03683 1.41670 A18 2.46112 -0.00135 0.00000 -0.01334 -0.01401 2.44711 A19 2.23906 -0.00421 0.00000 -0.03732 -0.03767 2.20139 A20 0.71875 0.00321 0.00000 0.01263 0.01250 0.73125 A21 1.89772 0.00107 0.00000 0.00266 0.00259 1.90030 A22 2.07303 0.00258 0.00000 0.01354 0.01299 2.08601 A23 2.01310 0.00142 0.00000 0.01676 0.01681 2.02991 A24 1.71859 -0.00444 0.00000 -0.03365 -0.03367 1.68491 A25 1.73934 -0.00387 0.00000 -0.03396 -0.03383 1.70551 A26 1.05011 0.00193 0.00000 0.00375 0.00357 1.05368 A27 1.96132 0.00083 0.00000 0.01391 0.01247 1.97379 A28 1.45093 -0.00454 0.00000 -0.03603 -0.03574 1.41519 A29 1.79810 -0.00116 0.00000 -0.01877 -0.01874 1.77936 A30 2.23281 -0.00423 0.00000 -0.03778 -0.03807 2.19474 A31 2.47493 -0.00153 0.00000 -0.01483 -0.01543 2.45950 A32 0.73013 0.00290 0.00000 0.01025 0.01017 0.74031 A33 1.81414 -0.00307 0.00000 -0.00887 -0.00880 1.80534 A34 1.82262 0.00104 0.00000 0.00163 0.00136 1.82398 A35 2.13854 0.00112 0.00000 -0.00369 -0.00372 2.13481 A36 2.10592 -0.00037 0.00000 0.00222 0.00172 2.10764 A37 2.02616 -0.00128 0.00000 -0.00475 -0.00502 2.02114 A38 2.08460 0.00219 0.00000 0.00793 0.00768 2.09229 A39 2.09956 -0.00180 0.00000 -0.00754 -0.00751 2.09205 A40 2.09470 -0.00056 0.00000 -0.00224 -0.00222 2.09248 A41 1.73322 -0.00630 0.00000 -0.05363 -0.05328 1.67994 A42 1.73696 -0.00586 0.00000 -0.05280 -0.05242 1.68453 D1 1.04989 -0.00125 0.00000 -0.00721 -0.00700 1.04288 D2 3.08251 -0.00110 0.00000 -0.00955 -0.00953 3.07298 D3 -0.22853 -0.00491 0.00000 -0.05526 -0.05540 -0.28393 D4 -1.98832 0.00080 0.00000 0.01375 0.01396 -1.97436 D5 0.04430 0.00095 0.00000 0.01141 0.01143 0.05573 D6 3.01644 -0.00285 0.00000 -0.03430 -0.03443 2.98201 D7 -0.00023 -0.00001 0.00000 0.00022 0.00025 0.00001 D8 -3.04208 0.00201 0.00000 0.02168 0.02165 -3.02043 D9 3.03778 -0.00199 0.00000 -0.02049 -0.02041 3.01737 D10 -0.00406 0.00003 0.00000 0.00097 0.00099 -0.00307 D11 -0.92113 0.00154 0.00000 0.00746 0.00716 -0.91397 D12 -3.08302 0.00040 0.00000 0.00666 0.00689 -3.07613 D13 1.18965 0.00184 0.00000 0.01206 0.01185 1.20151 D14 -1.32798 0.00177 0.00000 0.00615 0.00635 -1.32163 D15 3.10734 0.00111 0.00000 0.01363 0.01346 3.12080 D16 0.94545 -0.00003 0.00000 0.01284 0.01319 0.95865 D17 -1.06506 0.00141 0.00000 0.01823 0.01816 -1.04690 D18 2.70049 0.00134 0.00000 0.01233 0.01265 2.71315 D19 1.15655 0.00087 0.00000 0.02738 0.02720 1.18375 D20 -2.14436 -0.00250 0.00000 -0.01546 -0.01570 -2.16007 D21 0.00774 0.00015 0.00000 0.00074 0.00074 0.00848 D22 -1.93521 0.00356 0.00000 0.03404 0.03454 -1.90067 D23 1.94314 -0.00316 0.00000 -0.03032 -0.03033 1.91281 D24 1.92523 -0.00294 0.00000 -0.02914 -0.02954 1.89569 D25 -0.01772 0.00047 0.00000 0.00416 0.00426 -0.01346 D26 -2.42255 -0.00625 0.00000 -0.06019 -0.06061 -2.48316 D27 -1.91707 0.00285 0.00000 0.02794 0.02785 -1.88922 D28 2.42317 0.00626 0.00000 0.06124 0.06165 2.48482 D29 0.01833 -0.00046 0.00000 -0.00312 -0.00322 0.01512 D30 1.57497 0.00190 0.00000 0.01520 0.01549 1.59045 D31 -3.10519 -0.00247 0.00000 -0.01415 -0.01393 -3.11912 D32 0.41992 0.00436 0.00000 0.05781 0.05721 0.47713 D33 2.07439 0.00145 0.00000 0.01523 0.01493 2.08932 D34 0.90170 -0.00159 0.00000 -0.00711 -0.00682 0.89487 D35 -3.12143 -0.00139 0.00000 -0.01531 -0.01510 -3.13653 D36 3.07218 -0.00050 0.00000 -0.00793 -0.00809 3.06410 D37 -0.95094 -0.00030 0.00000 -0.01612 -0.01637 -0.96731 D38 -1.21146 -0.00170 0.00000 -0.01020 -0.01012 -1.22158 D39 1.04860 -0.00150 0.00000 -0.01840 -0.01840 1.03020 D40 1.32318 -0.00172 0.00000 -0.00516 -0.00535 1.31783 D41 -2.69995 -0.00152 0.00000 -0.01336 -0.01363 -2.71357 D42 -1.58411 -0.00162 0.00000 -0.01207 -0.01238 -1.59648 D43 3.08669 0.00253 0.00000 0.01598 0.01569 3.10237 D44 -0.44248 -0.00436 0.00000 -0.05650 -0.05583 -0.49830 D45 -2.08400 -0.00130 0.00000 -0.01159 -0.01134 -2.09534 D46 -1.03287 0.00071 0.00000 0.00379 0.00360 -1.02927 D47 2.00926 -0.00137 0.00000 -0.01792 -0.01811 1.99115 D48 -3.08486 0.00124 0.00000 0.01141 0.01143 -3.07343 D49 -0.04273 -0.00085 0.00000 -0.01030 -0.01028 -0.05302 D50 0.23311 0.00507 0.00000 0.05521 0.05537 0.28848 D51 -3.00795 0.00298 0.00000 0.03349 0.03366 -2.97430 D52 -1.14733 -0.00125 0.00000 -0.02991 -0.02968 -1.17701 D53 2.15974 0.00212 0.00000 0.01113 0.01145 2.17119 Item Value Threshold Converged? Maximum Force 0.010164 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.082534 0.001800 NO RMS Displacement 0.018745 0.001200 NO Predicted change in Energy=-7.837002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081572 -0.017722 0.208501 2 6 0 0.001930 0.100840 1.568438 3 6 0 2.103140 -0.036568 2.231729 4 6 0 2.640303 -1.178718 1.679159 5 6 0 1.094283 -2.175502 0.452847 6 6 0 0.636254 -1.173643 -0.356857 7 1 0 -0.172862 0.816006 -0.418836 8 1 0 -0.357087 0.990447 2.047098 9 1 0 1.894165 -0.001656 3.287235 10 1 0 2.857956 -2.022853 2.312044 11 1 0 0.802819 -1.223673 -1.416719 12 1 0 1.580851 -3.048708 0.065001 13 1 0 3.369963 -1.034678 0.902545 14 1 0 2.447412 0.899137 1.830799 15 1 0 0.809746 -2.220278 1.477608 16 1 0 0.110181 -0.754836 2.192602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367417 0.000000 3 C 2.860165 2.207695 0.000000 4 C 3.171411 2.934372 1.377819 0.000000 5 C 2.396102 2.760347 2.959266 2.210790 0.000000 6 C 1.401233 2.394459 3.185195 2.856851 1.367163 7 H 1.073960 2.119263 3.596187 4.036632 3.363720 8 H 2.142257 1.072105 2.672370 3.718198 3.830319 9 H 3.572724 2.558383 1.076560 2.127935 3.660488 10 H 4.019173 3.635920 2.126389 1.077256 2.567188 11 H 2.148454 3.362577 4.051077 3.600392 2.118067 12 H 3.384569 3.830531 3.747064 2.687900 1.072223 13 H 3.511326 3.616139 2.089927 1.075305 2.585039 14 H 3.011591 2.585826 1.074621 2.092291 3.630856 15 H 2.644263 2.459351 2.647670 2.115752 1.064472 16 H 2.116793 1.064650 2.118803 2.616260 2.452244 6 7 8 9 10 6 C 0.000000 7 H 2.148770 0.000000 8 H 3.383639 2.478951 0.000000 9 H 4.029305 4.321589 2.755057 0.000000 10 H 3.574934 4.970180 4.414372 2.442362 0.000000 11 H 1.074037 2.471440 4.271503 4.981119 4.331968 12 H 2.141518 4.271489 4.898886 4.445839 2.780751 13 H 3.013067 4.209833 4.393408 2.988621 1.795920 14 H 3.516041 3.454505 2.814309 1.799643 2.989677 15 H 2.119152 3.712282 3.463319 3.061535 2.220456 16 H 2.636645 3.060599 1.812601 2.224432 3.028598 11 12 13 14 15 11 H 0.000000 12 H 2.476203 0.000000 13 H 3.464814 2.821121 0.000000 14 H 4.213951 4.410720 2.335036 0.000000 15 H 3.061111 1.810071 2.879420 3.540825 0.000000 16 H 3.704964 3.457081 3.516922 2.886031 1.774297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.310710 0.726921 -0.286265 2 6 0 -0.406505 1.383056 0.502234 3 6 0 1.548212 0.664135 -0.229991 4 6 0 1.514154 -0.713249 -0.223794 5 6 0 -0.469015 -1.376570 0.493592 6 6 0 -1.341660 -0.673965 -0.289970 7 1 0 -1.914263 1.277606 -0.983302 8 1 0 -0.303855 2.450187 0.492109 9 1 0 2.144318 1.186561 0.498509 10 1 0 2.095289 -1.255303 0.503490 11 1 0 -1.971261 -1.193172 -0.988241 12 1 0 -0.416836 -2.447368 0.475431 13 1 0 1.487933 -1.193602 -1.185487 14 1 0 1.531174 1.141022 -1.192850 15 1 0 0.050026 -0.900868 1.291969 16 1 0 0.090617 0.872964 1.293535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6078161 3.5367004 2.3397473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0035829705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.587717425 A.U. after 12 cycles Convg = 0.5361D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004020861 -0.001762544 0.005832792 2 6 0.011987092 0.005402045 -0.000185810 3 6 0.025269159 0.004649711 0.001739530 4 6 0.025938253 0.013619503 0.007202476 5 6 0.011401914 0.006097556 0.000716184 6 6 -0.002395430 -0.005711902 0.003416485 7 1 0.000698305 -0.000547744 0.000243408 8 1 -0.000930277 0.000400297 -0.001233726 9 1 -0.007887757 -0.001816723 -0.002740623 10 1 -0.008179329 -0.002713844 -0.003325246 11 1 0.000384518 0.000603368 0.000773718 12 1 -0.000227041 0.000404048 -0.001412467 13 1 -0.006644756 -0.005348831 -0.005056091 14 1 -0.009149092 0.001151024 -0.001696844 15 1 -0.015043014 -0.013513570 -0.005241189 16 1 -0.021201684 -0.000912395 0.000967400 ------------------------------------------------------------------- Cartesian Forces: Max 0.025938253 RMS 0.008236395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008410280 RMS 0.002341717 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 6 7 8 Eigenvalues --- -0.06966 -0.00899 0.00162 0.00575 0.01132 Eigenvalues --- 0.01229 0.01377 0.01712 0.01747 0.01901 Eigenvalues --- 0.01956 0.02160 0.02484 0.02772 0.03148 Eigenvalues --- 0.03398 0.04026 0.04240 0.04902 0.05577 Eigenvalues --- 0.05654 0.06681 0.07136 0.08202 0.11690 Eigenvalues --- 0.12440 0.13168 0.15334 0.19812 0.21217 Eigenvalues --- 0.25426 0.27633 0.28691 0.29767 0.30654 Eigenvalues --- 0.31533 0.32945 0.35587 0.35723 0.40959 Eigenvalues --- 0.40998 0.562621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14859 0.12047 0.00079 0.50674 0.00121 R6 R7 R8 R9 R10 1 -0.00973 -0.19904 -0.00092 -0.00220 0.01269 R11 R12 R13 R14 R15 1 0.09609 0.51253 -0.00025 -0.00165 0.08131 R16 R17 R18 R19 R20 1 0.00587 -0.14897 0.00124 -0.01012 0.00087 A1 A2 A3 A4 A5 1 0.01814 0.00822 -0.02411 0.05247 0.01790 A6 A7 A8 A9 A10 1 0.00793 -0.01806 -0.00022 -0.01617 -0.02320 A11 A12 A13 A14 A15 1 -0.06075 -0.04460 0.02331 0.04275 -0.00741 A16 A17 A18 A19 A20 1 0.00930 -0.00302 -0.05745 -0.11079 0.00091 A21 A22 A23 A24 A25 1 -0.00055 0.01785 0.04114 -0.02915 -0.06312 A26 A27 A28 A29 A30 1 -0.04144 -0.00304 -0.00644 0.00520 -0.11352 A31 A32 A33 A34 A35 1 -0.05888 0.00186 0.04527 -0.00339 0.01795 A36 A37 A38 A39 A40 1 0.00169 0.00676 0.01792 -0.02479 0.00914 A41 A42 D1 D2 D3 1 0.17388 0.15895 -0.03614 -0.00602 0.13882 D4 D5 D6 D7 D8 1 -0.05515 -0.02503 0.11981 -0.00104 -0.02324 D9 D10 D11 D12 D13 1 0.02028 -0.00192 0.04786 0.03823 0.06179 D14 D15 D16 D17 D18 1 0.06194 0.00979 0.00017 0.02373 0.02388 D19 D20 D21 D22 D23 1 -0.01576 0.12238 -0.00340 0.02426 -0.05986 D24 D25 D26 D27 D28 1 -0.03198 -0.00432 -0.08844 0.05983 0.08748 D29 D30 D31 D32 D33 1 0.00336 -0.09884 -0.14099 0.02356 -0.12370 D34 D35 D36 D37 D38 1 -0.04533 -0.00250 -0.03988 0.00295 -0.06069 D39 D40 D41 D42 D43 1 -0.01787 -0.06146 -0.01863 0.09615 0.14160 D44 D45 D46 D47 D48 1 -0.02674 0.12521 0.04337 0.06321 -0.00050 D49 D50 D51 D52 D53 1 0.01934 -0.14781 -0.12798 0.02523 -0.11434 RFO step: Lambda0=7.164734865D-06 Lambda=-1.57611499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.01807566 RMS(Int)= 0.00043936 Iteration 2 RMS(Cart)= 0.00032125 RMS(Int)= 0.00026963 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58404 -0.00522 0.00000 -0.00980 -0.00980 2.57425 R2 2.64795 0.00159 0.00000 -0.00001 0.00001 2.64795 R3 2.02949 -0.00073 0.00000 -0.00015 -0.00015 2.02935 R4 4.17194 -0.00203 0.00000 0.00185 0.00175 4.17369 R5 2.02598 0.00009 0.00000 0.00068 0.00068 2.02666 R6 2.01190 -0.00073 0.00000 0.00047 0.00088 2.01277 R7 2.60370 -0.00134 0.00000 0.00226 0.00186 2.60556 R8 2.03440 -0.00121 0.00000 -0.00200 -0.00200 2.03241 R9 2.03074 -0.00130 0.00000 -0.00210 -0.00210 2.02864 R10 5.00337 0.00705 0.00000 0.10343 0.10341 5.10678 R11 4.00396 0.00582 0.00000 0.09447 0.09462 4.09858 R12 4.17779 -0.00203 0.00000 -0.01120 -0.01141 4.16638 R13 2.03572 -0.00148 0.00000 -0.00240 -0.00240 2.03332 R14 2.03203 -0.00157 0.00000 -0.00250 -0.00250 2.02953 R15 3.99819 0.00647 0.00000 0.10083 0.10089 4.09908 R16 4.94401 0.00841 0.00000 0.11064 0.11054 5.05455 R17 2.58356 -0.00479 0.00000 -0.00624 -0.00622 2.57734 R18 2.02621 0.00008 0.00000 0.00068 0.00068 2.02689 R19 2.01156 -0.00067 0.00000 0.00163 0.00221 2.01378 R20 2.02964 -0.00073 0.00000 -0.00020 -0.00020 2.02943 A1 2.08961 0.00167 0.00000 0.00717 0.00693 2.09653 A2 2.09420 -0.00056 0.00000 -0.00218 -0.00216 2.09204 A3 2.09267 -0.00127 0.00000 -0.00725 -0.00721 2.08545 A4 1.81107 -0.00215 0.00000 -0.00820 -0.00814 1.80293 A5 2.13587 0.00066 0.00000 -0.00415 -0.00418 2.13168 A6 2.10302 -0.00037 0.00000 0.00211 0.00166 2.10467 A7 1.80928 0.00099 0.00000 0.00412 0.00392 1.81319 A8 2.02551 -0.00085 0.00000 -0.00605 -0.00646 2.01905 A9 1.87776 0.00132 0.00000 0.00549 0.00544 1.88320 A10 1.67881 -0.00331 0.00000 -0.02579 -0.02585 1.65296 A11 1.70987 -0.00284 0.00000 -0.02820 -0.02810 1.68177 A12 1.04814 0.00115 0.00000 0.00141 0.00122 1.04937 A13 2.08951 0.00147 0.00000 0.00492 0.00453 2.09404 A14 2.03451 0.00094 0.00000 0.01233 0.01251 2.04702 A15 1.98203 0.00040 0.00000 0.01181 0.01092 1.99295 A16 1.78357 -0.00099 0.00000 -0.01887 -0.01880 1.76477 A17 1.41670 -0.00334 0.00000 -0.02998 -0.02972 1.38698 A18 2.44711 -0.00121 0.00000 -0.01254 -0.01313 2.43398 A19 2.20139 -0.00323 0.00000 -0.03341 -0.03371 2.16768 A20 0.73125 0.00191 0.00000 0.00889 0.00884 0.74009 A21 1.90030 0.00034 0.00000 0.00093 0.00080 1.90110 A22 2.08601 0.00173 0.00000 0.00623 0.00578 2.09179 A23 2.02991 0.00119 0.00000 0.01423 0.01427 2.04418 A24 1.68491 -0.00315 0.00000 -0.02773 -0.02780 1.65711 A25 1.70551 -0.00280 0.00000 -0.02794 -0.02774 1.67777 A26 1.05368 0.00091 0.00000 0.00050 0.00023 1.05392 A27 1.97379 0.00052 0.00000 0.01399 0.01299 1.98677 A28 1.41519 -0.00320 0.00000 -0.03171 -0.03140 1.38379 A29 1.77936 -0.00095 0.00000 -0.01850 -0.01850 1.76086 A30 2.19474 -0.00320 0.00000 -0.03187 -0.03223 2.16251 A31 2.45950 -0.00138 0.00000 -0.01545 -0.01593 2.44357 A32 0.74031 0.00168 0.00000 0.00743 0.00742 0.74772 A33 1.80534 -0.00191 0.00000 -0.00520 -0.00510 1.80025 A34 1.82398 0.00043 0.00000 -0.00110 -0.00140 1.82258 A35 2.13481 0.00074 0.00000 -0.00517 -0.00525 2.12956 A36 2.10764 -0.00041 0.00000 0.00171 0.00101 2.10865 A37 2.02114 -0.00090 0.00000 -0.00602 -0.00643 2.01471 A38 2.09229 0.00161 0.00000 0.00740 0.00716 2.09945 A39 2.09205 -0.00126 0.00000 -0.00696 -0.00694 2.08510 A40 2.09248 -0.00051 0.00000 -0.00272 -0.00270 2.08979 A41 1.67994 -0.00471 0.00000 -0.05819 -0.05783 1.62211 A42 1.68453 -0.00437 0.00000 -0.05046 -0.05013 1.63441 D1 1.04288 -0.00067 0.00000 -0.00662 -0.00641 1.03647 D2 3.07298 -0.00075 0.00000 -0.01041 -0.01037 3.06261 D3 -0.28393 -0.00399 0.00000 -0.05685 -0.05696 -0.34089 D4 -1.97436 0.00090 0.00000 0.01478 0.01498 -1.95939 D5 0.05573 0.00081 0.00000 0.01099 0.01102 0.06676 D6 2.98201 -0.00243 0.00000 -0.03546 -0.03558 2.94643 D7 0.00001 0.00002 0.00000 0.00062 0.00063 0.00064 D8 -3.02043 0.00155 0.00000 0.02237 0.02234 -2.99810 D9 3.01737 -0.00150 0.00000 -0.02040 -0.02032 2.99705 D10 -0.00307 0.00003 0.00000 0.00136 0.00139 -0.00169 D11 -0.91397 0.00116 0.00000 0.00765 0.00736 -0.90662 D12 -3.07613 0.00058 0.00000 0.01206 0.01218 -3.06395 D13 1.20151 0.00137 0.00000 0.01042 0.01036 1.21187 D14 -1.32163 0.00132 0.00000 0.00488 0.00514 -1.31649 D15 3.12080 0.00099 0.00000 0.01449 0.01430 3.13511 D16 0.95865 0.00041 0.00000 0.01890 0.01913 0.97777 D17 -1.04690 0.00120 0.00000 0.01727 0.01731 -1.02959 D18 2.71315 0.00115 0.00000 0.01172 0.01209 2.72523 D19 1.18375 0.00094 0.00000 0.02692 0.02679 1.21055 D20 -2.16007 -0.00193 0.00000 -0.01655 -0.01674 -2.17681 D21 0.00848 0.00007 0.00000 -0.00104 -0.00107 0.00740 D22 -1.90067 0.00287 0.00000 0.03027 0.03066 -1.87001 D23 1.91281 -0.00255 0.00000 -0.02740 -0.02735 1.88546 D24 1.89569 -0.00242 0.00000 -0.02720 -0.02756 1.86813 D25 -0.01346 0.00039 0.00000 0.00411 0.00417 -0.00929 D26 -2.48316 -0.00503 0.00000 -0.05356 -0.05384 -2.53700 D27 -1.88922 0.00224 0.00000 0.02383 0.02370 -1.86552 D28 2.48482 0.00505 0.00000 0.05514 0.05544 2.54026 D29 0.01512 -0.00037 0.00000 -0.00253 -0.00258 0.01254 D30 1.59045 0.00126 0.00000 0.01514 0.01536 1.60582 D31 -3.11912 -0.00181 0.00000 -0.00398 -0.00385 -3.12297 D32 0.47713 0.00356 0.00000 0.05351 0.05296 0.53009 D33 2.08932 0.00095 0.00000 0.01395 0.01372 2.10303 D34 0.89487 -0.00123 0.00000 -0.00523 -0.00492 0.88995 D35 -3.13653 -0.00116 0.00000 -0.01451 -0.01434 3.13232 D36 3.06410 -0.00072 0.00000 -0.01155 -0.01159 3.05250 D37 -0.96731 -0.00064 0.00000 -0.02083 -0.02101 -0.98832 D38 -1.22158 -0.00134 0.00000 -0.00801 -0.00793 -1.22950 D39 1.03020 -0.00126 0.00000 -0.01729 -0.01734 1.01286 D40 1.31783 -0.00139 0.00000 -0.00573 -0.00587 1.31196 D41 -2.71357 -0.00132 0.00000 -0.01500 -0.01529 -2.72886 D42 -1.59648 -0.00107 0.00000 -0.01137 -0.01170 -1.60818 D43 3.10237 0.00189 0.00000 0.01046 0.01021 3.11258 D44 -0.49830 -0.00349 0.00000 -0.04768 -0.04715 -0.54545 D45 -2.09534 -0.00087 0.00000 -0.01219 -0.01184 -2.10718 D46 -1.02927 0.00026 0.00000 -0.00003 -0.00026 -1.02953 D47 1.99115 -0.00132 0.00000 -0.02209 -0.02232 1.96882 D48 -3.07343 0.00084 0.00000 0.00881 0.00885 -3.06458 D49 -0.05302 -0.00074 0.00000 -0.01324 -0.01321 -0.06623 D50 0.28848 0.00409 0.00000 0.06217 0.06235 0.35083 D51 -2.97430 0.00250 0.00000 0.04012 0.04029 -2.93400 D52 -1.17701 -0.00118 0.00000 -0.03561 -0.03530 -1.21231 D53 2.17119 0.00167 0.00000 0.01440 0.01479 2.18598 Item Value Threshold Converged? Maximum Force 0.008410 0.000450 NO RMS Force 0.002342 0.000300 NO Maximum Displacement 0.084063 0.001800 NO RMS Displacement 0.018012 0.001200 NO Predicted change in Energy=-6.074200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085642 -0.021532 0.223740 2 6 0 0.006063 0.108166 1.577447 3 6 0 2.112711 -0.031341 2.225960 4 6 0 2.651508 -1.173794 1.673156 5 6 0 1.108106 -2.177905 0.460469 6 6 0 0.642960 -1.176758 -0.340456 7 1 0 -0.153475 0.813009 -0.408392 8 1 0 -0.348180 1.006165 2.044662 9 1 0 1.884041 0.001148 3.276370 10 1 0 2.850075 -2.028096 2.296441 11 1 0 0.822755 -1.214056 -1.398572 12 1 0 1.602241 -3.042207 0.061410 13 1 0 3.358618 -1.045085 0.875114 14 1 0 2.426236 0.909428 1.814762 15 1 0 0.785626 -2.261667 1.472689 16 1 0 0.065696 -0.747882 2.208394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362233 0.000000 3 C 2.849209 2.208619 0.000000 4 C 3.164204 2.941252 1.378802 0.000000 5 C 2.398212 2.772772 2.955322 2.204754 0.000000 6 C 1.401237 2.394790 3.171536 2.844101 1.363869 7 H 1.073883 2.113247 3.576078 4.018477 3.360368 8 H 2.135444 1.072464 2.676803 3.726710 3.843012 9 H 3.543064 2.534678 1.075503 2.130678 3.644125 10 H 3.995558 3.628908 2.129720 1.075986 2.535289 11 H 2.144142 3.357372 4.024927 3.575118 2.113401 12 H 3.383918 3.843307 3.743150 2.681353 1.072583 13 H 3.490605 3.614262 2.098748 1.073983 2.553433 14 H 2.979333 2.560387 1.073512 2.100146 3.619835 15 H 2.658581 2.496958 2.702393 2.169141 1.065644 16 H 2.113489 1.065114 2.168873 2.674753 2.487333 6 7 8 9 10 6 C 0.000000 7 H 2.144317 0.000000 8 H 3.381760 2.468338 0.000000 9 H 4.001147 4.288130 2.740433 0.000000 10 H 3.542508 4.940578 4.415764 2.451798 0.000000 11 H 1.073931 2.458145 4.261025 4.945516 4.292529 12 H 2.135795 4.262152 4.911899 4.435920 2.753339 13 H 2.978213 4.175488 4.394977 3.005829 1.801415 14 H 3.489586 3.406849 2.785606 1.804230 3.006776 15 H 2.117753 3.724782 3.505908 3.095175 2.234966 16 H 2.648358 3.054829 1.809636 2.237856 3.065855 11 12 13 14 15 11 H 0.000000 12 H 2.466025 0.000000 13 H 3.410103 2.781272 0.000000 14 H 4.172033 4.400981 2.360592 0.000000 15 H 3.056633 1.807709 2.908170 3.586706 0.000000 16 H 3.714924 3.497776 3.565010 2.910974 1.830602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.309622 -0.713873 -0.285204 2 6 0 0.421473 -1.387043 0.498194 3 6 0 -1.538860 -0.678209 -0.231633 4 6 0 -1.520263 0.700451 -0.224990 5 6 0 0.449072 1.385583 0.491429 6 6 0 1.323093 0.687295 -0.288712 7 1 0 1.906857 -1.250032 -0.998694 8 1 0 0.334397 -2.455674 0.473205 9 1 0 -2.107100 -1.211589 0.509525 10 1 0 -2.081905 1.240067 0.517383 11 1 0 1.931841 1.207980 -1.004003 12 1 0 0.387742 2.455913 0.458768 13 1 0 -1.473808 1.194097 -1.177669 14 1 0 -1.493774 -1.166394 -1.186657 15 1 0 -0.023245 0.925430 1.328551 16 1 0 -0.045823 -0.905029 1.325095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5754356 3.5680841 2.3476446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1245984749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.593732656 A.U. after 14 cycles Convg = 0.3949D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002817998 -0.001976264 -0.000319996 2 6 0.008695935 0.003824211 0.004563498 3 6 0.020923689 0.001609876 0.000090681 4 6 0.018937626 0.012937091 0.006262519 5 6 0.008674122 0.002362401 0.003093717 6 6 -0.003167201 -0.002166015 0.000505629 7 1 0.000545999 -0.000297131 0.000084599 8 1 -0.000522670 0.000542427 -0.001150437 9 1 -0.005652240 -0.001489781 -0.002050585 10 1 -0.005949263 -0.001733940 -0.002255231 11 1 0.000396220 0.000505279 0.000449700 12 1 0.000070326 0.000510697 -0.001336783 13 1 -0.004863908 -0.004143989 -0.003463509 14 1 -0.006889031 0.000828119 -0.000938965 15 1 -0.011690518 -0.010414104 -0.004402695 16 1 -0.016691088 -0.000898878 0.000867859 ------------------------------------------------------------------- Cartesian Forces: Max 0.020923689 RMS 0.006402039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006174891 RMS 0.001715721 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 7 8 9 Eigenvalues --- -0.06933 -0.00888 0.00162 0.00574 0.01128 Eigenvalues --- 0.01204 0.01282 0.01725 0.01749 0.01898 Eigenvalues --- 0.01978 0.02141 0.02472 0.02761 0.03138 Eigenvalues --- 0.03355 0.04009 0.04220 0.04889 0.05524 Eigenvalues --- 0.05620 0.06635 0.07110 0.08185 0.11656 Eigenvalues --- 0.12397 0.13122 0.15205 0.19726 0.21210 Eigenvalues --- 0.25620 0.27632 0.28687 0.29766 0.30618 Eigenvalues --- 0.31337 0.32712 0.35588 0.35718 0.40959 Eigenvalues --- 0.40998 0.561981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14793 0.12189 0.00079 0.50683 0.00121 R6 R7 R8 R9 R10 1 -0.01343 -0.19717 -0.00089 -0.00218 0.01235 R11 R12 R13 R14 R15 1 0.09833 0.51279 -0.00021 -0.00161 0.08363 R16 R17 R18 R19 R20 1 0.00564 -0.14822 0.00125 -0.01469 0.00087 A1 A2 A3 A4 A5 1 0.01946 0.00775 -0.02457 0.05137 0.01896 A6 A7 A8 A9 A10 1 0.00828 -0.01706 0.00402 -0.01621 -0.02215 A11 A12 A13 A14 A15 1 -0.06247 -0.04350 0.02288 0.04290 -0.01156 A16 A17 A18 A19 A20 1 0.00631 -0.00442 -0.05799 -0.10853 -0.00148 A21 A22 A23 A24 A25 1 -0.00039 0.01723 0.04191 -0.02795 -0.06545 A26 A27 A28 A29 A30 1 -0.03975 -0.00757 -0.00807 0.00246 -0.11090 A31 A32 A33 A34 A35 1 -0.05957 -0.00052 0.04417 -0.00189 0.01923 A36 A37 A38 A39 A40 1 0.00284 0.01082 0.01925 -0.02522 0.00868 A41 A42 D1 D2 D3 1 0.17086 0.15650 -0.03643 -0.00610 0.13917 D4 D5 D6 D7 D8 1 -0.05529 -0.02497 0.12031 -0.00085 -0.02335 D9 D10 D11 D12 D13 1 0.02062 -0.00188 0.04904 0.03883 0.06307 D14 D15 D16 D17 D18 1 0.05953 0.00999 -0.00022 0.02402 0.02048 D19 D20 D21 D22 D23 1 -0.01501 0.12342 -0.00319 0.02336 -0.06264 D24 D25 D26 D27 D28 1 -0.03081 -0.00426 -0.09026 0.06268 0.08923 D29 D30 D31 D32 D33 1 0.00323 -0.10146 -0.14001 0.02054 -0.12260 D34 D35 D36 D37 D38 1 -0.04641 -0.00256 -0.04061 0.00324 -0.06217 D39 D40 D41 D42 D43 1 -0.01832 -0.05953 -0.01568 0.09903 0.14089 D44 D45 D46 D47 D48 1 -0.02280 0.12357 0.04393 0.06372 -0.00069 D49 D50 D51 D52 D53 1 0.01910 -0.14817 -0.12838 0.02355 -0.11609 RFO step: Lambda0=2.946369130D-06 Lambda=-1.16071734D-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)= 0.01989110 RMS(Int)= 0.00058873 Iteration 2 RMS(Cart)= 0.00039545 RMS(Int)= 0.00037085 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00037085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57425 0.00045 0.00000 0.01801 0.01812 2.59237 R2 2.64795 0.00035 0.00000 -0.00418 -0.00411 2.64384 R3 2.02935 -0.00040 0.00000 0.00001 0.00001 2.02936 R4 4.17369 -0.00087 0.00000 -0.05876 -0.05914 4.11454 R5 2.02666 0.00013 0.00000 0.00091 0.00091 2.02758 R6 2.01277 -0.00040 0.00000 0.00664 0.00776 2.02053 R7 2.60556 -0.00331 0.00000 -0.01219 -0.01256 2.59299 R8 2.03241 -0.00085 0.00000 -0.00168 -0.00168 2.03072 R9 2.02864 -0.00093 0.00000 -0.00194 -0.00194 2.02671 R10 5.10678 0.00522 0.00000 0.07519 0.07495 5.18173 R11 4.09858 0.00498 0.00000 0.10065 0.10060 4.19918 R12 4.16638 -0.00057 0.00000 0.05691 0.05699 4.22337 R13 2.03332 -0.00103 0.00000 -0.00167 -0.00167 2.03165 R14 2.02953 -0.00113 0.00000 -0.00204 -0.00204 2.02750 R15 4.09908 0.00532 0.00000 0.07912 0.07947 4.17855 R16 5.05455 0.00617 0.00000 0.11071 0.11066 5.16521 R17 2.57734 -0.00062 0.00000 0.00250 0.00246 2.57980 R18 2.02689 0.00012 0.00000 0.00055 0.00055 2.02744 R19 2.01378 -0.00044 0.00000 -0.00288 -0.00296 2.01082 R20 2.02943 -0.00039 0.00000 -0.00004 -0.00004 2.02939 A1 2.09653 0.00078 0.00000 0.00828 0.00814 2.10467 A2 2.09204 -0.00016 0.00000 -0.00668 -0.00668 2.08536 A3 2.08545 -0.00078 0.00000 -0.00415 -0.00418 2.08128 A4 1.80293 -0.00166 0.00000 -0.00332 -0.00319 1.79974 A5 2.13168 0.00031 0.00000 -0.01203 -0.01227 2.11942 A6 2.10467 -0.00008 0.00000 0.00182 0.00022 2.10490 A7 1.81319 0.00086 0.00000 -0.00066 -0.00120 1.81199 A8 2.01905 -0.00074 0.00000 -0.00636 -0.00709 2.01196 A9 1.88320 0.00129 0.00000 0.01545 0.01511 1.89831 A10 1.65296 -0.00253 0.00000 -0.03259 -0.03277 1.62019 A11 1.68177 -0.00216 0.00000 -0.02370 -0.02328 1.65849 A12 1.04937 0.00099 0.00000 0.00318 0.00273 1.05210 A13 2.09404 0.00088 0.00000 0.00443 0.00434 2.09838 A14 2.04702 0.00074 0.00000 0.01451 0.01462 2.06164 A15 1.99295 0.00019 0.00000 0.00286 0.00206 1.99501 A16 1.76477 -0.00076 0.00000 -0.00718 -0.00736 1.75741 A17 1.38698 -0.00256 0.00000 -0.03326 -0.03268 1.35430 A18 2.43398 -0.00092 0.00000 -0.01707 -0.01737 2.41661 A19 2.16768 -0.00256 0.00000 -0.02418 -0.02489 2.14279 A20 0.74009 0.00166 0.00000 0.01003 0.01004 0.75013 A21 1.90110 0.00065 0.00000 -0.00564 -0.00557 1.89553 A22 2.09179 0.00097 0.00000 0.00496 0.00430 2.09609 A23 2.04418 0.00087 0.00000 0.01305 0.01332 2.05750 A24 1.65711 -0.00233 0.00000 -0.01405 -0.01398 1.64313 A25 1.67777 -0.00215 0.00000 -0.02547 -0.02554 1.65223 A26 1.05392 0.00088 0.00000 -0.00073 -0.00069 1.05323 A27 1.98677 0.00030 0.00000 0.00810 0.00746 1.99423 A28 1.38379 -0.00236 0.00000 -0.01680 -0.01664 1.36715 A29 1.76086 -0.00085 0.00000 -0.02233 -0.02200 1.73886 A30 2.16251 -0.00261 0.00000 -0.03576 -0.03581 2.12670 A31 2.44357 -0.00092 0.00000 -0.00505 -0.00578 2.43779 A32 0.74772 0.00150 0.00000 0.00519 0.00534 0.75306 A33 1.80025 -0.00133 0.00000 -0.01267 -0.01266 1.78759 A34 1.82258 0.00046 0.00000 0.00136 0.00122 1.82380 A35 2.12956 0.00014 0.00000 -0.00274 -0.00266 2.12690 A36 2.10865 0.00008 0.00000 -0.00031 -0.00037 2.10828 A37 2.01471 -0.00073 0.00000 0.00288 0.00283 2.01754 A38 2.09945 0.00088 0.00000 0.00102 0.00073 2.10018 A39 2.08510 -0.00084 0.00000 -0.00408 -0.00401 2.08110 A40 2.08979 -0.00021 0.00000 0.00043 0.00046 2.09025 A41 1.62211 -0.00345 0.00000 -0.02008 -0.01988 1.60223 A42 1.63441 -0.00344 0.00000 -0.07574 -0.07533 1.55907 D1 1.03647 -0.00066 0.00000 0.01206 0.01236 1.04884 D2 3.06261 -0.00071 0.00000 0.00163 0.00138 3.06399 D3 -0.34089 -0.00319 0.00000 -0.07598 -0.07627 -0.41717 D4 -1.95939 0.00067 0.00000 0.03252 0.03284 -1.92654 D5 0.06676 0.00063 0.00000 0.02209 0.02186 0.08861 D6 2.94643 -0.00185 0.00000 -0.05552 -0.05579 2.89064 D7 0.00064 -0.00003 0.00000 -0.00188 -0.00189 -0.00124 D8 -2.99810 0.00134 0.00000 0.01919 0.01911 -2.97899 D9 2.99705 -0.00130 0.00000 -0.02248 -0.02253 2.97452 D10 -0.00169 0.00006 0.00000 -0.00141 -0.00154 -0.00323 D11 -0.90662 0.00069 0.00000 -0.00800 -0.00852 -0.91513 D12 -3.06395 0.00044 0.00000 -0.00328 -0.00333 -3.06728 D13 1.21187 0.00096 0.00000 0.00246 0.00195 1.21382 D14 -1.31649 0.00098 0.00000 0.00691 0.00676 -1.30973 D15 3.13511 0.00074 0.00000 0.00776 0.00764 -3.14044 D16 0.97777 0.00049 0.00000 0.01248 0.01283 0.99060 D17 -1.02959 0.00101 0.00000 0.01822 0.01811 -1.01148 D18 2.72523 0.00103 0.00000 0.02267 0.02292 2.74815 D19 1.21055 0.00102 0.00000 0.05657 0.05584 1.26638 D20 -2.17681 -0.00116 0.00000 -0.01717 -0.01811 -2.19491 D21 0.00740 0.00011 0.00000 0.01355 0.01386 0.02126 D22 -1.87001 0.00209 0.00000 0.03277 0.03328 -1.83673 D23 1.88546 -0.00168 0.00000 -0.01484 -0.01455 1.87091 D24 1.86813 -0.00173 0.00000 -0.01452 -0.01480 1.85333 D25 -0.00929 0.00025 0.00000 0.00470 0.00463 -0.00466 D26 -2.53700 -0.00351 0.00000 -0.04291 -0.04320 -2.58021 D27 -1.86552 0.00157 0.00000 0.02557 0.02544 -1.84007 D28 2.54026 0.00355 0.00000 0.04479 0.04486 2.58512 D29 0.01254 -0.00022 0.00000 -0.00282 -0.00296 0.00958 D30 1.60582 0.00121 0.00000 0.00958 0.01011 1.61592 D31 -3.12297 -0.00111 0.00000 -0.02379 -0.02344 3.13677 D32 0.53009 0.00272 0.00000 0.02993 0.02971 0.55981 D33 2.10303 0.00083 0.00000 0.01467 0.01364 2.11667 D34 0.88995 -0.00056 0.00000 -0.01493 -0.01462 0.87533 D35 3.13232 -0.00085 0.00000 -0.02391 -0.02347 3.10884 D36 3.05250 -0.00036 0.00000 -0.01794 -0.01813 3.03437 D37 -0.98832 -0.00065 0.00000 -0.02692 -0.02699 -1.01531 D38 -1.22950 -0.00073 0.00000 -0.01560 -0.01589 -1.24539 D39 1.01286 -0.00103 0.00000 -0.02458 -0.02474 0.98812 D40 1.31196 -0.00069 0.00000 -0.00015 -0.00071 1.31125 D41 -2.72886 -0.00098 0.00000 -0.00913 -0.00956 -2.73842 D42 -1.60818 -0.00100 0.00000 -0.02098 -0.02079 -1.62898 D43 3.11258 0.00107 0.00000 -0.01717 -0.01693 3.09566 D44 -0.54545 -0.00268 0.00000 -0.06744 -0.06674 -0.61219 D45 -2.10718 -0.00054 0.00000 -0.01125 -0.01130 -2.11848 D46 -1.02953 0.00047 0.00000 0.01780 0.01766 -1.01188 D47 1.96882 -0.00095 0.00000 -0.00371 -0.00381 1.96501 D48 -3.06458 0.00087 0.00000 0.02793 0.02777 -3.03681 D49 -0.06623 -0.00055 0.00000 0.00643 0.00631 -0.05992 D50 0.35083 0.00326 0.00000 0.02822 0.02819 0.37902 D51 -2.93400 0.00184 0.00000 0.00672 0.00673 -2.92728 D52 -1.21231 -0.00122 0.00000 0.00099 0.00078 -1.21152 D53 2.18598 0.00090 0.00000 0.00208 0.00197 2.18795 Item Value Threshold Converged? Maximum Force 0.006175 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.093873 0.001800 NO RMS Displacement 0.019854 0.001200 NO Predicted change in Energy=-4.237332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099097 -0.028050 0.235197 2 6 0 0.029601 0.106845 1.598599 3 6 0 2.113864 -0.022787 2.214862 4 6 0 2.662304 -1.161198 1.680039 5 6 0 1.106228 -2.193411 0.452036 6 6 0 0.639199 -1.183752 -0.339272 7 1 0 -0.119714 0.816279 -0.391276 8 1 0 -0.316373 1.014580 2.054162 9 1 0 1.863093 0.017957 3.259010 10 1 0 2.847167 -2.015826 2.305562 11 1 0 0.822651 -1.207178 -1.397136 12 1 0 1.610314 -3.047219 0.042198 13 1 0 3.355118 -1.050909 0.868270 14 1 0 2.395906 0.921350 1.791441 15 1 0 0.776149 -2.293796 1.458631 16 1 0 0.016021 -0.755291 2.230871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371821 0.000000 3 C 2.824604 2.177323 0.000000 4 C 3.153034 2.923301 1.372152 0.000000 5 C 2.397941 2.786559 2.972288 2.234911 0.000000 6 C 1.399061 2.406781 3.169555 2.858510 1.365172 7 H 1.073889 2.117828 3.533393 3.992542 3.357431 8 H 2.137364 1.072948 2.647264 3.707626 3.857694 9 H 3.501034 2.475188 1.074612 2.126569 3.652684 10 H 3.973607 3.597806 2.125598 1.075101 2.549110 11 H 2.139717 3.366009 4.014542 3.585449 2.114831 12 H 3.381776 3.856055 3.757821 2.710402 1.072874 13 H 3.471122 3.596225 2.100251 1.072904 2.556574 14 H 2.932334 2.509981 1.072487 2.102471 3.627535 15 H 2.662480 2.517936 2.742052 2.211194 1.064078 16 H 2.125676 1.069220 2.222108 2.733311 2.533968 6 7 8 9 10 6 C 0.000000 7 H 2.139808 0.000000 8 H 3.387374 2.461334 0.000000 9 H 3.986183 4.230063 2.682347 0.000000 10 H 3.544378 4.908782 4.388000 2.452293 0.000000 11 H 1.073909 2.448303 4.259700 4.925766 4.296807 12 H 2.135672 4.255293 4.925275 4.450515 2.777839 13 H 2.975234 4.140930 4.376348 3.014009 1.804131 14 H 3.472378 3.332212 2.726567 1.803820 3.015785 15 H 2.117406 3.727908 3.534630 3.125223 2.254700 16 H 2.679098 3.060051 1.809462 2.250924 3.099986 11 12 13 14 15 11 H 0.000000 12 H 2.465329 0.000000 13 H 3.401451 2.777047 0.000000 14 H 4.144006 4.407555 2.379524 0.000000 15 H 3.055865 1.808248 2.923076 3.615458 0.000000 16 H 3.743968 3.547534 3.618513 2.944160 1.881794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.258708 0.774040 -0.285349 2 6 0 -0.327481 1.403220 0.501316 3 6 0 1.560416 0.605827 -0.234039 4 6 0 1.492806 -0.764647 -0.228477 5 6 0 -0.533102 -1.375722 0.490629 6 6 0 -1.361456 -0.621237 -0.289293 7 1 0 -1.806264 1.342541 -1.013517 8 1 0 -0.188992 2.466493 0.462739 9 1 0 2.131681 1.122361 0.515387 10 1 0 2.015326 -1.327154 0.524119 11 1 0 -1.988483 -1.098966 -1.018603 12 1 0 -0.525194 -2.447226 0.437016 13 1 0 1.405339 -1.266592 -1.172683 14 1 0 1.513723 1.110454 -1.179238 15 1 0 -0.052680 -0.954443 1.341500 16 1 0 0.060693 0.923641 1.374560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480910 3.5814414 2.3515491 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0276954407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.597547239 A.U. after 14 cycles Convg = 0.5556D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003901504 -0.000102113 0.005986210 2 6 0.004927444 -0.000610135 -0.003080136 3 6 0.012642480 0.005845741 0.001993184 4 6 0.016547433 0.005712831 0.002237365 5 6 0.008591381 0.003636752 0.001349203 6 6 -0.001437611 -0.002042479 0.002320252 7 1 0.000458713 -0.000077770 0.000115379 8 1 0.000110112 0.000672317 -0.001006487 9 1 -0.003089285 -0.001375752 -0.000993420 10 1 -0.004710087 -0.001512183 -0.001731483 11 1 0.000230304 0.000164198 0.000344602 12 1 -0.000437954 0.000306623 -0.001085988 13 1 -0.003617633 -0.003387494 -0.002699094 14 1 -0.004263758 0.000557565 -0.000540833 15 1 -0.009975917 -0.008959587 -0.002181314 16 1 -0.012074118 0.001171485 -0.001027442 ------------------------------------------------------------------- Cartesian Forces: Max 0.016547433 RMS 0.004834299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005910602 RMS 0.001426358 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 8 9 10 Eigenvalues --- -0.06900 -0.00542 0.00142 0.00563 0.00739 Eigenvalues --- 0.01134 0.01576 0.01695 0.01737 0.01944 Eigenvalues --- 0.01977 0.02125 0.02461 0.02770 0.03144 Eigenvalues --- 0.03380 0.03993 0.04206 0.04889 0.05562 Eigenvalues --- 0.05595 0.06578 0.07085 0.08163 0.11615 Eigenvalues --- 0.12377 0.13094 0.15162 0.19706 0.21276 Eigenvalues --- 0.25958 0.27632 0.28681 0.29766 0.30565 Eigenvalues --- 0.31166 0.32465 0.35587 0.35713 0.40958 Eigenvalues --- 0.40997 0.561381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14609 0.12299 0.00081 0.50509 0.00124 R6 R7 R8 R9 R10 1 -0.01872 -0.19629 -0.00090 -0.00220 0.01512 R11 R12 R13 R14 R15 1 0.10422 0.51413 -0.00020 -0.00162 0.08839 R16 R17 R18 R19 R20 1 0.00930 -0.14756 0.00127 -0.01605 0.00088 A1 A2 A3 A4 A5 1 0.02113 0.00703 -0.02513 0.05096 0.01978 A6 A7 A8 A9 A10 1 0.01039 -0.01524 0.00964 -0.01494 -0.02156 A11 A12 A13 A14 A15 1 -0.06631 -0.04175 0.02166 0.04494 -0.01563 A16 A17 A18 A19 A20 1 0.00412 -0.00777 -0.05984 -0.10651 -0.00335 A21 A22 A23 A24 A25 1 -0.00140 0.01775 0.04174 -0.02791 -0.06644 A26 A27 A28 A29 A30 1 -0.03912 -0.01091 -0.00912 -0.00138 -0.11042 A31 A32 A33 A34 A35 1 -0.05959 -0.00211 0.04251 -0.00099 0.01994 A36 A37 A38 A39 A40 1 0.00142 0.01195 0.02014 -0.02556 0.00843 A41 A42 D1 D2 D3 1 0.16941 0.15032 -0.03639 -0.00510 0.13635 D4 D5 D6 D7 D8 1 -0.05497 -0.02368 0.11777 -0.00223 -0.02399 D9 D10 D11 D12 D13 1 0.01933 -0.00243 0.04954 0.03954 0.06417 D14 D15 D16 D17 D18 1 0.05901 0.00949 -0.00051 0.02412 0.01896 D19 D20 D21 D22 D23 1 -0.01006 0.12500 -0.00422 0.02290 -0.06641 D24 D25 D26 D27 D28 1 -0.03084 -0.00372 -0.09303 0.06508 0.09219 D29 D30 D31 D32 D33 1 0.00289 -0.10403 -0.14077 0.01791 -0.11887 D34 D35 D36 D37 D38 1 -0.04818 -0.00469 -0.04174 0.00176 -0.06401 D39 D40 D41 D42 D43 1 -0.02052 -0.05647 -0.01298 0.10023 0.13885 D44 D45 D46 D47 D48 1 -0.02288 0.12390 0.04431 0.06300 0.00068 D49 D50 D51 D52 D53 1 0.01937 -0.14810 -0.12941 0.02440 -0.11685 RFO step: Lambda0=7.083312957D-06 Lambda=-1.30185275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.02229087 RMS(Int)= 0.00065744 Iteration 2 RMS(Cart)= 0.00044094 RMS(Int)= 0.00041607 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00041607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59237 -0.00591 0.00000 -0.01526 -0.01528 2.57709 R2 2.64384 0.00089 0.00000 -0.00075 -0.00059 2.64325 R3 2.02936 -0.00022 0.00000 0.00011 0.00011 2.02947 R4 4.11454 0.00040 0.00000 0.08611 0.08618 4.20073 R5 2.02758 0.00011 0.00000 0.00041 0.00041 2.02799 R6 2.02053 -0.00148 0.00000 -0.00856 -0.00877 2.01176 R7 2.59299 0.00140 0.00000 0.00282 0.00242 2.59541 R8 2.03072 -0.00030 0.00000 0.00008 0.00008 2.03080 R9 2.02671 -0.00042 0.00000 -0.00023 -0.00023 2.02648 R10 5.18173 0.00467 0.00000 0.10302 0.10307 5.28480 R11 4.19918 0.00339 0.00000 0.07144 0.07190 4.27108 R12 4.22337 -0.00209 0.00000 -0.07867 -0.07916 4.14421 R13 2.03165 -0.00062 0.00000 -0.00136 -0.00136 2.03029 R14 2.02750 -0.00064 0.00000 -0.00165 -0.00165 2.02585 R15 4.17855 0.00412 0.00000 0.09617 0.09604 4.27459 R16 5.16521 0.00532 0.00000 0.07408 0.07373 5.23894 R17 2.57980 -0.00193 0.00000 0.01025 0.01044 2.59025 R18 2.02744 -0.00003 0.00000 0.00058 0.00058 2.02802 R19 2.01082 0.00031 0.00000 0.01010 0.01133 2.02215 R20 2.02939 -0.00030 0.00000 0.00029 0.00029 2.02969 A1 2.10467 0.00068 0.00000 -0.00355 -0.00385 2.10082 A2 2.08536 -0.00029 0.00000 0.00389 0.00392 2.08928 A3 2.08128 -0.00054 0.00000 -0.00337 -0.00328 2.07799 A4 1.79974 -0.00047 0.00000 -0.01020 -0.01018 1.78956 A5 2.11942 -0.00016 0.00000 0.00084 0.00096 2.12037 A6 2.10490 0.00017 0.00000 -0.00094 -0.00111 2.10378 A7 1.81199 0.00007 0.00000 -0.00040 -0.00047 1.81152 A8 2.01196 -0.00041 0.00000 0.00424 0.00418 2.01614 A9 1.89831 0.00011 0.00000 -0.00824 -0.00819 1.89012 A10 1.62019 -0.00107 0.00000 0.00232 0.00236 1.62255 A11 1.65849 -0.00110 0.00000 -0.01461 -0.01475 1.64374 A12 1.05210 0.00015 0.00000 -0.00315 -0.00312 1.04898 A13 2.09838 0.00045 0.00000 -0.00325 -0.00376 2.09462 A14 2.06164 0.00041 0.00000 0.00498 0.00538 2.06702 A15 1.99501 0.00019 0.00000 0.00966 0.00955 2.00455 A16 1.75741 -0.00075 0.00000 -0.01956 -0.01912 1.73829 A17 1.35430 -0.00096 0.00000 -0.00060 -0.00038 1.35391 A18 2.41661 -0.00042 0.00000 0.00033 -0.00031 2.41630 A19 2.14279 -0.00178 0.00000 -0.02692 -0.02697 2.11582 A20 0.75013 0.00063 0.00000 0.00167 0.00193 0.75206 A21 1.89553 -0.00014 0.00000 0.01095 0.01042 1.90595 A22 2.09609 0.00069 0.00000 0.00028 0.00019 2.09628 A23 2.05750 0.00092 0.00000 0.01417 0.01423 2.07173 A24 1.64313 -0.00167 0.00000 -0.02932 -0.02944 1.61369 A25 1.65223 -0.00142 0.00000 -0.01851 -0.01795 1.63428 A26 1.05323 -0.00001 0.00000 -0.00182 -0.00244 1.05078 A27 1.99423 0.00007 0.00000 0.00467 0.00408 1.99831 A28 1.36715 -0.00177 0.00000 -0.03185 -0.03122 1.33594 A29 1.73886 -0.00025 0.00000 -0.00572 -0.00600 1.73286 A30 2.12670 -0.00152 0.00000 -0.01711 -0.01795 2.10875 A31 2.43779 -0.00121 0.00000 -0.01997 -0.02015 2.41764 A32 0.75306 0.00052 0.00000 0.00509 0.00530 0.75836 A33 1.78759 -0.00081 0.00000 0.00473 0.00494 1.79253 A34 1.82380 -0.00012 0.00000 -0.00840 -0.00899 1.81481 A35 2.12690 0.00067 0.00000 -0.01261 -0.01292 2.11399 A36 2.10828 -0.00074 0.00000 0.00148 -0.00065 2.10764 A37 2.01754 -0.00049 0.00000 -0.00816 -0.00890 2.00864 A38 2.10018 0.00102 0.00000 0.01063 0.01058 2.11076 A39 2.08110 -0.00060 0.00000 -0.00412 -0.00415 2.07694 A40 2.09025 -0.00049 0.00000 -0.00860 -0.00860 2.08166 A41 1.60223 -0.00303 0.00000 -0.08017 -0.07973 1.52249 A42 1.55907 -0.00152 0.00000 -0.00098 -0.00090 1.55817 D1 1.04884 -0.00049 0.00000 -0.02636 -0.02618 1.02265 D2 3.06399 -0.00085 0.00000 -0.03445 -0.03425 3.02974 D3 -0.41717 -0.00234 0.00000 -0.01911 -0.01904 -0.43620 D4 -1.92654 0.00063 0.00000 -0.00500 -0.00487 -1.93142 D5 0.08861 0.00027 0.00000 -0.01308 -0.01294 0.07567 D6 2.89064 -0.00122 0.00000 0.00225 0.00227 2.89291 D7 -0.00124 0.00031 0.00000 0.00604 0.00602 0.00477 D8 -2.97899 0.00086 0.00000 0.02139 0.02140 -2.95759 D9 2.97452 -0.00078 0.00000 -0.01460 -0.01447 2.96004 D10 -0.00323 -0.00023 0.00000 0.00075 0.00091 -0.00232 D11 -0.91513 0.00033 0.00000 0.01671 0.01643 -0.89871 D12 -3.06728 0.00027 0.00000 0.02157 0.02179 -3.04549 D13 1.21382 0.00032 0.00000 0.01294 0.01328 1.22710 D14 -1.30973 0.00001 0.00000 -0.00213 -0.00146 -1.31119 D15 -3.14044 0.00070 0.00000 0.02093 0.02048 -3.11995 D16 0.99060 0.00065 0.00000 0.02579 0.02585 1.01645 D17 -1.01148 0.00069 0.00000 0.01716 0.01734 -0.99414 D18 2.74815 0.00039 0.00000 0.00209 0.00260 2.75075 D19 1.26638 0.00052 0.00000 -0.01085 -0.01057 1.25581 D20 -2.19491 -0.00085 0.00000 0.00303 0.00325 -2.19166 D21 0.02126 -0.00025 0.00000 -0.01637 -0.01668 0.00458 D22 -1.83673 0.00160 0.00000 0.01296 0.01324 -1.82349 D23 1.87091 -0.00163 0.00000 -0.02509 -0.02495 1.84596 D24 1.85333 -0.00129 0.00000 -0.02081 -0.02122 1.83211 D25 -0.00466 0.00056 0.00000 0.00851 0.00869 0.00403 D26 -2.58021 -0.00268 0.00000 -0.02953 -0.02950 -2.60971 D27 -1.84007 0.00084 0.00000 0.00469 0.00431 -1.83577 D28 2.58512 0.00269 0.00000 0.03401 0.03422 2.61934 D29 0.00958 -0.00055 0.00000 -0.00403 -0.00397 0.00561 D30 1.61592 0.00051 0.00000 0.01954 0.01916 1.63508 D31 3.13677 -0.00028 0.00000 0.03293 0.03240 -3.11401 D32 0.55981 0.00192 0.00000 0.05410 0.05352 0.61333 D33 2.11667 -0.00022 0.00000 0.00558 0.00555 2.12222 D34 0.87533 -0.00089 0.00000 0.00964 0.01023 0.88556 D35 3.10884 -0.00059 0.00000 -0.00640 -0.00630 3.10255 D36 3.03437 -0.00093 0.00000 0.00009 0.00031 3.03468 D37 -1.01531 -0.00063 0.00000 -0.01596 -0.01621 -1.03152 D38 -1.24539 -0.00123 0.00000 -0.00098 -0.00046 -1.24585 D39 0.98812 -0.00093 0.00000 -0.01703 -0.01699 0.97113 D40 1.31125 -0.00158 0.00000 -0.00991 -0.00961 1.30165 D41 -2.73842 -0.00128 0.00000 -0.02596 -0.02613 -2.76455 D42 -1.62898 -0.00053 0.00000 -0.00530 -0.00576 -1.63474 D43 3.09566 0.00127 0.00000 0.02589 0.02555 3.12121 D44 -0.61219 -0.00180 0.00000 -0.01910 -0.01896 -0.63115 D45 -2.11848 -0.00093 0.00000 -0.01542 -0.01423 -2.13271 D46 -1.01188 -0.00053 0.00000 -0.02333 -0.02372 -1.03560 D47 1.96501 -0.00109 0.00000 -0.03833 -0.03872 1.92629 D48 -3.03681 -0.00009 0.00000 -0.00929 -0.00901 -3.04582 D49 -0.05992 -0.00065 0.00000 -0.02429 -0.02401 -0.08393 D50 0.37902 0.00244 0.00000 0.07706 0.07735 0.45637 D51 -2.92728 0.00188 0.00000 0.06206 0.06235 -2.86493 D52 -1.21152 -0.00101 0.00000 -0.06541 -0.06453 -1.27606 D53 2.18795 0.00120 0.00000 0.01659 0.01760 2.20556 Item Value Threshold Converged? Maximum Force 0.005911 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.073695 0.001800 NO RMS Displacement 0.022277 0.001200 NO Predicted change in Energy=-3.605232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082068 -0.026612 0.238977 2 6 0 0.003965 0.117271 1.592850 3 6 0 2.132760 -0.025443 2.216771 4 6 0 2.668570 -1.163087 1.664512 5 6 0 1.130817 -2.182779 0.479232 6 6 0 0.649032 -1.177475 -0.318306 7 1 0 -0.131079 0.811037 -0.398423 8 1 0 -0.333132 1.032371 2.040778 9 1 0 1.886033 -0.000298 3.262417 10 1 0 2.838403 -2.030343 2.275513 11 1 0 0.856402 -1.197982 -1.371962 12 1 0 1.644254 -3.026332 0.059096 13 1 0 3.340357 -1.065457 0.834797 14 1 0 2.401776 0.922750 1.794245 15 1 0 0.742761 -2.332794 1.465117 16 1 0 -0.012361 -0.737233 2.227580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363735 0.000000 3 C 2.849037 2.222929 0.000000 4 C 3.164446 2.957122 1.373432 0.000000 5 C 2.409700 2.792878 2.945680 2.193022 0.000000 6 C 1.398749 2.396872 3.155193 2.830249 1.370700 7 H 1.073948 2.112987 3.558638 3.998863 3.365351 8 H 2.130804 1.073165 2.688972 3.737891 3.862481 9 H 3.520820 2.518622 1.074655 2.125498 3.616586 10 H 3.969862 3.621092 2.126266 1.074383 2.483085 11 H 2.137013 3.353602 3.985341 3.536290 2.114721 12 H 3.386902 3.863313 3.728208 2.664257 1.073179 13 H 3.471404 3.620082 2.109448 1.072034 2.501379 14 H 2.949778 2.537489 1.072365 2.106828 3.604012 15 H 2.694144 2.562216 2.796596 2.262016 1.070076 16 H 2.113869 1.064578 2.260157 2.772326 2.540310 6 7 8 9 10 6 C 0.000000 7 H 2.137562 0.000000 8 H 3.378365 2.457543 0.000000 9 H 3.967051 4.257788 2.735599 0.000000 10 H 3.499803 4.903182 4.415196 2.449913 0.000000 11 H 1.074064 2.441117 4.246912 4.896127 4.233819 12 H 2.133347 4.252826 4.930537 4.413231 2.707487 13 H 2.930089 4.134359 4.398840 3.023733 1.805167 14 H 3.456288 3.351959 2.748185 1.809292 3.023743 15 H 2.127004 3.757666 3.579562 3.158781 2.267142 16 H 2.666981 3.050758 1.808118 2.284264 3.130700 11 12 13 14 15 11 H 0.000000 12 H 2.451837 0.000000 13 H 3.325264 2.706198 0.000000 14 H 4.112244 4.379478 2.398841 0.000000 15 H 3.057733 1.808475 2.958201 3.668681 0.000000 16 H 3.731453 3.561835 3.645311 2.961652 1.922855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.332398 -0.667933 -0.285667 2 6 0 0.476427 -1.385360 0.496884 3 6 0 -1.515633 -0.724846 -0.235802 4 6 0 -1.544742 0.648249 -0.226912 5 6 0 0.383477 1.405967 0.492242 6 6 0 1.283629 0.729960 -0.289781 7 1 0 1.925261 -1.171395 -1.026211 8 1 0 0.428101 -2.455896 0.439426 9 1 0 -2.039808 -1.278531 0.521534 10 1 0 -2.088016 1.170848 0.538622 11 1 0 1.842264 1.268302 -1.032565 12 1 0 0.283441 2.472504 0.427391 13 1 0 -1.479093 1.170654 -1.160742 14 1 0 -1.422766 -1.227460 -1.178522 15 1 0 0.002802 0.968415 1.391518 16 1 0 0.054476 -0.953663 1.373765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5259015 3.5898125 2.3519292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9292820822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.600170017 A.U. after 14 cycles Convg = 0.4418D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103990 -0.001706273 -0.000082233 2 6 0.005185428 0.003545434 0.002636278 3 6 0.011096343 0.003334411 0.000873855 4 6 0.010596507 0.004424763 0.001637043 5 6 0.000795635 0.004329163 0.000741796 6 6 -0.000744614 -0.005204858 0.001500678 7 1 0.000214597 -0.000158833 0.000076367 8 1 -0.000496038 0.000173690 -0.000742836 9 1 -0.003251204 -0.000696928 -0.001305574 10 1 -0.002537651 -0.000612935 -0.000564308 11 1 0.000340196 0.000308206 0.000200230 12 1 0.000232921 0.000431737 -0.000893696 13 1 -0.002068504 -0.001766562 -0.001442032 14 1 -0.004058517 0.000442530 -0.000113951 15 1 -0.005542465 -0.005408482 -0.004439242 16 1 -0.009658644 -0.001435064 0.001917626 ------------------------------------------------------------------- Cartesian Forces: Max 0.011096343 RMS 0.003522745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004267915 RMS 0.001048264 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 9 10 11 Eigenvalues --- -0.06872 0.00078 0.00366 0.00561 0.00714 Eigenvalues --- 0.01132 0.01654 0.01731 0.01757 0.01947 Eigenvalues --- 0.02087 0.02262 0.02456 0.02754 0.03226 Eigenvalues --- 0.03348 0.03983 0.04196 0.04875 0.05541 Eigenvalues --- 0.05570 0.06533 0.07070 0.08156 0.11580 Eigenvalues --- 0.12419 0.13054 0.15445 0.19645 0.21656 Eigenvalues --- 0.26015 0.27632 0.28678 0.29763 0.30454 Eigenvalues --- 0.31020 0.32254 0.35586 0.35709 0.40958 Eigenvalues --- 0.40997 0.560901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14617 0.12377 0.00081 0.50510 0.00126 R6 R7 R8 R9 R10 1 -0.01873 -0.19478 -0.00087 -0.00218 0.01640 R11 R12 R13 R14 R15 1 0.10725 0.51396 -0.00019 -0.00161 0.09221 R16 R17 R18 R19 R20 1 0.01115 -0.14640 0.00127 -0.02212 0.00090 A1 A2 A3 A4 A5 1 0.02171 0.00688 -0.02530 0.04969 0.02011 A6 A7 A8 A9 A10 1 0.00883 -0.01487 0.00958 -0.01586 -0.02178 A11 A12 A13 A14 A15 1 -0.06590 -0.04158 0.02267 0.04357 -0.01690 A16 A17 A18 A19 A20 1 0.00137 -0.00778 -0.05889 -0.10556 -0.00508 A21 A22 A23 A24 A25 1 0.00021 0.01631 0.04390 -0.02686 -0.07038 A26 A27 A28 A29 A30 1 -0.03683 -0.01467 -0.01175 -0.00283 -0.10776 A31 A32 A33 A34 A35 1 -0.06136 -0.00428 0.04227 0.00131 0.02106 A36 A37 A38 A39 A40 1 0.00512 0.01727 0.02147 -0.02602 0.00790 A41 A42 D1 D2 D3 1 0.16430 0.15040 -0.03670 -0.00643 0.13684 D4 D5 D6 D7 D8 1 -0.05416 -0.02389 0.11937 -0.00009 -0.02230 D9 D10 D11 D12 D13 1 0.02065 -0.00156 0.05088 0.03990 0.06524 D14 D15 D16 D17 D18 1 0.05574 0.01135 0.00037 0.02571 0.01621 D19 D20 D21 D22 D23 1 -0.01182 0.12519 -0.00226 0.02319 -0.06758 D24 D25 D26 D27 D28 1 -0.02928 -0.00382 -0.09460 0.06831 0.09376 D29 D30 D31 D32 D33 1 0.00299 -0.10495 -0.13911 0.01832 -0.12014 D34 D35 D36 D37 D38 1 -0.04870 -0.00386 -0.04271 0.00213 -0.06525 D39 D40 D41 D42 D43 1 -0.02041 -0.05668 -0.01184 0.10248 0.13914 D44 D45 D46 D47 D48 1 -0.01935 0.11972 0.04536 0.06421 -0.00023 D49 D50 D51 D52 D53 1 0.01862 -0.14656 -0.12771 0.01980 -0.11912 RFO step: Lambda0=7.511576727D-06 Lambda=-6.75099553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.01863695 RMS(Int)= 0.00047616 Iteration 2 RMS(Cart)= 0.00034554 RMS(Int)= 0.00027300 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57709 0.00059 0.00000 0.00868 0.00879 2.58588 R2 2.64325 0.00053 0.00000 -0.00226 -0.00227 2.64099 R3 2.02947 -0.00021 0.00000 0.00039 0.00039 2.02986 R4 4.20073 -0.00140 0.00000 -0.03734 -0.03755 4.16318 R5 2.02799 -0.00001 0.00000 0.00072 0.00072 2.02871 R6 2.01176 0.00075 0.00000 0.01145 0.01241 2.02417 R7 2.59541 0.00004 0.00000 0.00912 0.00881 2.60422 R8 2.03080 -0.00054 0.00000 -0.00126 -0.00126 2.02954 R9 2.02648 -0.00058 0.00000 -0.00183 -0.00183 2.02465 R10 5.28480 0.00343 0.00000 0.09732 0.09711 5.38192 R11 4.27108 0.00301 0.00000 0.10729 0.10714 4.37822 R12 4.14421 0.00062 0.00000 0.04214 0.04220 4.18641 R13 2.03029 -0.00023 0.00000 0.00037 0.00037 2.03066 R14 2.02585 -0.00034 0.00000 -0.00014 -0.00014 2.02571 R15 4.27459 0.00271 0.00000 0.10003 0.10021 4.37480 R16 5.23894 0.00378 0.00000 0.12912 0.12919 5.36812 R17 2.59025 -0.00427 0.00000 -0.01792 -0.01804 2.57221 R18 2.02802 0.00012 0.00000 0.00076 0.00076 2.02878 R19 2.02215 -0.00129 0.00000 -0.00528 -0.00523 2.01692 R20 2.02969 -0.00014 0.00000 0.00021 0.00021 2.02990 A1 2.10082 0.00070 0.00000 0.01114 0.01107 2.11189 A2 2.08928 -0.00026 0.00000 -0.00825 -0.00827 2.08101 A3 2.07799 -0.00049 0.00000 -0.00547 -0.00549 2.07251 A4 1.78956 -0.00107 0.00000 -0.00584 -0.00576 1.78380 A5 2.12037 0.00071 0.00000 -0.01235 -0.01258 2.10779 A6 2.10378 -0.00067 0.00000 0.00447 0.00358 2.10737 A7 1.81152 0.00022 0.00000 -0.00336 -0.00382 1.80770 A8 2.01614 -0.00044 0.00000 -0.00936 -0.01004 2.00610 A9 1.89012 0.00040 0.00000 0.00810 0.00781 1.89792 A10 1.62255 -0.00140 0.00000 -0.02234 -0.02251 1.60004 A11 1.64374 -0.00113 0.00000 -0.02000 -0.01963 1.62412 A12 1.04898 0.00022 0.00000 -0.00392 -0.00429 1.04469 A13 2.09462 0.00051 0.00000 -0.00223 -0.00234 2.09229 A14 2.06702 0.00067 0.00000 0.01442 0.01452 2.08154 A15 2.00455 -0.00018 0.00000 0.00448 0.00393 2.00848 A16 1.73829 -0.00005 0.00000 -0.01037 -0.01050 1.72779 A17 1.35391 -0.00149 0.00000 -0.02880 -0.02837 1.32554 A18 2.41630 -0.00087 0.00000 -0.01646 -0.01678 2.39953 A19 2.11582 -0.00115 0.00000 -0.02440 -0.02501 2.09081 A20 0.75206 0.00065 0.00000 0.00805 0.00816 0.76022 A21 1.90595 -0.00004 0.00000 -0.00719 -0.00712 1.89883 A22 2.09628 0.00028 0.00000 -0.00621 -0.00662 2.08965 A23 2.07173 0.00031 0.00000 0.00755 0.00778 2.07951 A24 1.61369 -0.00071 0.00000 -0.00482 -0.00489 1.60880 A25 1.63428 -0.00082 0.00000 -0.01377 -0.01382 1.62046 A26 1.05078 0.00024 0.00000 -0.00181 -0.00178 1.04900 A27 1.99831 0.00018 0.00000 0.01240 0.01222 2.01053 A28 1.33594 -0.00062 0.00000 -0.00649 -0.00634 1.32960 A29 1.73286 -0.00064 0.00000 -0.01895 -0.01865 1.71421 A30 2.10875 -0.00141 0.00000 -0.02487 -0.02494 2.08380 A31 2.41764 -0.00021 0.00000 -0.00445 -0.00486 2.41278 A32 0.75836 0.00060 0.00000 0.00364 0.00384 0.76220 A33 1.79253 -0.00028 0.00000 -0.00626 -0.00622 1.78631 A34 1.81481 0.00003 0.00000 -0.00278 -0.00300 1.81181 A35 2.11399 -0.00039 0.00000 -0.00469 -0.00463 2.10936 A36 2.10764 0.00045 0.00000 -0.00136 -0.00161 2.10603 A37 2.00864 -0.00037 0.00000 -0.00131 -0.00144 2.00721 A38 2.11076 0.00047 0.00000 -0.00158 -0.00195 2.10881 A39 2.07694 -0.00046 0.00000 -0.00492 -0.00485 2.07209 A40 2.08166 -0.00015 0.00000 0.00260 0.00264 2.08429 A41 1.52249 -0.00118 0.00000 -0.03015 -0.03008 1.49241 A42 1.55817 -0.00226 0.00000 -0.07242 -0.07179 1.48637 D1 1.02265 0.00025 0.00000 0.01351 0.01382 1.03648 D2 3.02974 0.00008 0.00000 -0.00193 -0.00196 3.02778 D3 -0.43620 -0.00148 0.00000 -0.06695 -0.06709 -0.50329 D4 -1.93142 0.00059 0.00000 0.03001 0.03029 -1.90113 D5 0.07567 0.00042 0.00000 0.01458 0.01450 0.09017 D6 2.89291 -0.00115 0.00000 -0.05044 -0.05063 2.84229 D7 0.00477 -0.00033 0.00000 -0.00631 -0.00626 -0.00148 D8 -2.95759 0.00058 0.00000 0.01847 0.01838 -2.93921 D9 2.96004 -0.00064 0.00000 -0.02302 -0.02295 2.93709 D10 -0.00232 0.00027 0.00000 0.00175 0.00168 -0.00064 D11 -0.89871 0.00079 0.00000 -0.00034 -0.00071 -0.89942 D12 -3.04549 0.00071 0.00000 0.00941 0.00932 -3.03617 D13 1.22710 0.00114 0.00000 0.00909 0.00884 1.23594 D14 -1.31119 0.00145 0.00000 0.01044 0.01044 -1.30075 D15 -3.11995 0.00039 0.00000 0.01797 0.01788 -3.10207 D16 1.01645 0.00032 0.00000 0.02773 0.02791 1.04436 D17 -0.99414 0.00075 0.00000 0.02740 0.02743 -0.96671 D18 2.75075 0.00106 0.00000 0.02875 0.02904 2.77979 D19 1.25581 0.00031 0.00000 0.04090 0.04057 1.29639 D20 -2.19166 -0.00095 0.00000 -0.02114 -0.02161 -2.21328 D21 0.00458 0.00029 0.00000 0.00736 0.00758 0.01216 D22 -1.82349 0.00106 0.00000 0.02160 0.02192 -1.80157 D23 1.84596 -0.00059 0.00000 -0.01076 -0.01049 1.83547 D24 1.83211 -0.00094 0.00000 -0.01627 -0.01649 1.81562 D25 0.00403 -0.00017 0.00000 -0.00202 -0.00215 0.00188 D26 -2.60971 -0.00182 0.00000 -0.03439 -0.03456 -2.64426 D27 -1.83577 0.00110 0.00000 0.01975 0.01965 -1.81612 D28 2.61934 0.00187 0.00000 0.03399 0.03399 2.65333 D29 0.00561 0.00022 0.00000 0.00163 0.00158 0.00719 D30 1.63508 0.00060 0.00000 0.01625 0.01677 1.65185 D31 -3.11401 -0.00096 0.00000 -0.00458 -0.00424 -3.11825 D32 0.61333 0.00134 0.00000 0.04101 0.04071 0.65404 D33 2.12222 0.00094 0.00000 0.02329 0.02254 2.14476 D34 0.88556 0.00001 0.00000 -0.00485 -0.00461 0.88095 D35 3.10255 -0.00054 0.00000 -0.01449 -0.01418 3.08837 D36 3.03468 0.00000 0.00000 -0.01580 -0.01590 3.01879 D37 -1.03152 -0.00056 0.00000 -0.02543 -0.02546 -1.05698 D38 -1.24585 0.00005 0.00000 -0.00482 -0.00500 -1.25085 D39 0.97113 -0.00050 0.00000 -0.01446 -0.01457 0.95657 D40 1.30165 0.00035 0.00000 0.00321 0.00273 1.30438 D41 -2.76455 -0.00021 0.00000 -0.00642 -0.00683 -2.77139 D42 -1.63474 -0.00025 0.00000 -0.00972 -0.00973 -1.64447 D43 3.12121 0.00016 0.00000 -0.01475 -0.01454 3.10667 D44 -0.63115 -0.00123 0.00000 -0.03492 -0.03452 -0.66568 D45 -2.13271 0.00047 0.00000 0.00262 0.00250 -2.13021 D46 -1.03560 0.00034 0.00000 0.01072 0.01052 -1.02508 D47 1.92629 -0.00060 0.00000 -0.01488 -0.01504 1.91125 D48 -3.04582 0.00072 0.00000 0.02163 0.02153 -3.02429 D49 -0.08393 -0.00022 0.00000 -0.00397 -0.00403 -0.08797 D50 0.45637 0.00181 0.00000 0.04612 0.04612 0.50249 D51 -2.86493 0.00087 0.00000 0.02051 0.02056 -2.84437 D52 -1.27606 -0.00053 0.00000 -0.01551 -0.01555 -1.29161 D53 2.20556 0.00051 0.00000 0.00825 0.00831 2.21387 Item Value Threshold Converged? Maximum Force 0.004268 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.099208 0.001800 NO RMS Displacement 0.018613 0.001200 NO Predicted change in Energy=-2.569022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094823 -0.036947 0.251863 2 6 0 0.020138 0.115466 1.609683 3 6 0 2.135878 -0.014097 2.209952 4 6 0 2.682367 -1.154741 1.662754 5 6 0 1.127550 -2.191057 0.472635 6 6 0 0.647156 -1.189356 -0.313848 7 1 0 -0.098402 0.808225 -0.382295 8 1 0 -0.307856 1.042195 2.041071 9 1 0 1.874424 0.007434 3.251406 10 1 0 2.842681 -2.018559 2.281491 11 1 0 0.861561 -1.195923 -1.366391 12 1 0 1.647631 -3.026611 0.043747 13 1 0 3.342307 -1.066335 0.822658 14 1 0 2.375086 0.938553 1.782016 15 1 0 0.720141 -2.363549 1.443927 16 1 0 -0.064860 -0.737105 2.252528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368387 0.000000 3 C 2.828523 2.203059 0.000000 4 C 3.152056 2.950204 1.378094 0.000000 5 C 2.399053 2.799873 2.962119 2.215353 0.000000 6 C 1.397550 2.407423 3.157070 2.837294 1.361153 7 H 1.074155 2.112331 3.519655 3.970911 3.351053 8 H 2.127901 1.073547 2.667604 3.729757 3.869664 9 H 3.488009 2.478972 1.073987 2.127730 3.621153 10 H 3.949291 3.601686 2.126630 1.074578 2.498678 11 H 2.133040 3.359278 3.976283 3.534508 2.107856 12 H 3.375295 3.869566 3.742468 2.682491 1.073583 13 H 3.454214 3.612875 2.118315 1.071960 2.508518 14 H 2.914201 2.500591 1.071397 2.119086 3.614594 15 H 2.687957 2.581278 2.847987 2.315045 1.067307 16 H 2.125648 1.071145 2.316852 2.840688 2.589177 6 7 8 9 10 6 C 0.000000 7 H 2.133277 0.000000 8 H 3.381939 2.443628 0.000000 9 H 3.955948 4.211543 2.701479 0.000000 10 H 3.499099 4.872005 4.399080 2.445997 0.000000 11 H 1.074178 2.430346 4.241168 4.878320 4.231856 12 H 2.122341 4.235105 4.936438 4.421079 2.729800 13 H 2.927562 4.099313 4.387951 3.034217 1.812333 14 H 3.450563 3.289282 2.697412 1.810180 3.035232 15 H 2.115143 3.750367 3.607277 3.197015 2.307749 16 H 2.701441 3.054744 1.808223 2.304977 3.177539 11 12 13 14 15 11 H 0.000000 12 H 2.440863 0.000000 13 H 3.311016 2.705792 0.000000 14 H 4.093802 4.390137 2.423935 0.000000 15 H 3.046512 1.805656 2.990734 3.709046 0.000000 16 H 3.763687 3.612918 3.709677 2.997090 1.978732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.283824 0.723472 -0.289299 2 6 0 -0.395931 1.406808 0.496309 3 6 0 1.543463 0.660073 -0.234856 4 6 0 1.518751 -0.717780 -0.227449 5 6 0 -0.465269 -1.392202 0.491308 6 6 0 -1.317515 -0.673672 -0.289801 7 1 0 -1.829189 1.253634 -1.047794 8 1 0 -0.301036 2.473281 0.417992 9 1 0 2.073229 1.189832 0.534658 10 1 0 2.028979 -1.255714 0.550376 11 1 0 -1.888398 -1.175991 -1.048502 12 1 0 -0.416084 -2.461814 0.413267 13 1 0 1.420171 -1.243202 -1.156594 14 1 0 1.457101 1.180427 -1.167414 15 1 0 -0.096717 -0.989353 1.408383 16 1 0 -0.046099 0.988707 1.418351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4984480 3.6038659 2.3552223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8493124465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602195225 A.U. after 14 cycles Convg = 0.4831D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764418 0.000153979 0.001261651 2 6 0.001838385 -0.000799110 0.000686277 3 6 0.007142315 -0.001753913 -0.001256183 4 6 0.004560959 0.006410265 0.002865991 5 6 0.004525374 -0.004253408 0.003364078 6 6 -0.002330030 0.003973493 -0.002504558 7 1 0.000177177 -0.000019036 0.000026921 8 1 -0.000047931 0.000364297 -0.000529954 9 1 -0.001262160 -0.000338398 -0.000482666 10 1 -0.001448412 -0.000337415 -0.001139475 11 1 0.000114694 0.000229391 0.000093131 12 1 0.000136234 0.000134819 -0.000408373 13 1 -0.001538133 -0.001551349 -0.000522893 14 1 -0.001679709 0.000149930 -0.000019738 15 1 -0.003527266 -0.003858246 -0.000493196 16 1 -0.004897079 0.001494702 -0.000941013 ------------------------------------------------------------------- Cartesian Forces: Max 0.007142315 RMS 0.002420010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005007590 RMS 0.000832111 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 10 11 12 Eigenvalues --- -0.06835 0.00077 0.00391 0.00548 0.00807 Eigenvalues --- 0.01131 0.01698 0.01731 0.01770 0.01954 Eigenvalues --- 0.02074 0.02230 0.02447 0.02739 0.03230 Eigenvalues --- 0.03325 0.03970 0.04174 0.04862 0.05525 Eigenvalues --- 0.05552 0.06470 0.07050 0.08140 0.11539 Eigenvalues --- 0.12392 0.13008 0.15469 0.19584 0.22078 Eigenvalues --- 0.26346 0.27632 0.28668 0.29761 0.30274 Eigenvalues --- 0.30918 0.31910 0.35587 0.35705 0.40958 Eigenvalues --- 0.40996 0.560361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14495 0.12496 0.00082 0.50461 0.00126 R6 R7 R8 R9 R10 1 -0.02340 -0.19282 -0.00086 -0.00218 0.01790 R11 R12 R13 R14 R15 1 0.11070 0.51340 -0.00011 -0.00154 0.09561 R16 R17 R18 R19 R20 1 0.01214 -0.14678 0.00129 -0.02475 0.00091 A1 A2 A3 A4 A5 1 0.02306 0.00636 -0.02580 0.04898 0.02131 A6 A7 A8 A9 A10 1 0.01018 -0.01280 0.01459 -0.01485 -0.02075 A11 A12 A13 A14 A15 1 -0.06857 -0.03994 0.02165 0.04465 -0.02031 A16 A17 A18 A19 A20 1 -0.00100 -0.00965 -0.05983 -0.10306 -0.00751 A21 A22 A23 A24 A25 1 -0.00011 0.01628 0.04357 -0.02624 -0.07134 A26 A27 A28 A29 A30 1 -0.03561 -0.01641 -0.01238 -0.00516 -0.10555 A31 A32 A33 A34 A35 1 -0.06049 -0.00637 0.04166 0.00228 0.02193 A36 A37 A38 A39 A40 1 0.00503 0.01983 0.02238 -0.02628 0.00767 A41 A42 D1 D2 D3 1 0.16289 0.14631 -0.03741 -0.00624 0.13595 D4 D5 D6 D7 D8 1 -0.05491 -0.02374 0.11845 -0.00144 -0.02330 D9 D10 D11 D12 D13 1 0.01962 -0.00224 0.05177 0.04072 0.06654 D14 D15 D16 D17 D18 1 0.05434 0.01117 0.00012 0.02594 0.01374 D19 D20 D21 D22 D23 1 -0.00990 0.12598 -0.00314 0.02178 -0.07063 D24 D25 D26 D27 D28 1 -0.02857 -0.00365 -0.09606 0.07026 0.09518 D29 D30 D31 D32 D33 1 0.00277 -0.10726 -0.13867 0.01555 -0.11762 D34 D35 D36 D37 D38 1 -0.04981 -0.00461 -0.04334 0.00185 -0.06640 D39 D40 D41 D42 D43 1 -0.02121 -0.05408 -0.00889 0.10521 0.13874 D44 D45 D46 D47 D48 1 -0.01786 0.12018 0.04579 0.06390 0.00010 D49 D50 D51 D52 D53 1 0.01821 -0.14697 -0.12886 0.01956 -0.12005 RFO step: Lambda0=4.197807000D-06 Lambda=-3.22996969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.01927183 RMS(Int)= 0.00047099 Iteration 2 RMS(Cart)= 0.00036735 RMS(Int)= 0.00025983 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00025983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58588 -0.00098 0.00000 -0.00121 -0.00135 2.58453 R2 2.64099 0.00013 0.00000 -0.00566 -0.00570 2.63529 R3 2.02986 -0.00006 0.00000 0.00042 0.00042 2.03028 R4 4.16318 0.00085 0.00000 0.02624 0.02630 4.18948 R5 2.02871 0.00012 0.00000 0.00084 0.00084 2.02955 R6 2.02417 -0.00102 0.00000 -0.00554 -0.00542 2.01875 R7 2.60422 -0.00320 0.00000 -0.02113 -0.02147 2.58275 R8 2.02954 -0.00017 0.00000 -0.00030 -0.00030 2.02924 R9 2.02465 -0.00023 0.00000 -0.00080 -0.00080 2.02385 R10 5.38192 0.00154 0.00000 0.12259 0.12261 5.50452 R11 4.37822 0.00149 0.00000 0.09245 0.09260 4.47082 R12 4.18641 -0.00021 0.00000 -0.01910 -0.01917 4.16724 R13 2.03066 -0.00060 0.00000 -0.00153 -0.00153 2.02913 R14 2.02571 -0.00067 0.00000 -0.00219 -0.00219 2.02352 R15 4.37480 0.00210 0.00000 0.11847 0.11838 4.49318 R16 5.36812 0.00174 0.00000 0.08982 0.08960 5.45772 R17 2.57221 0.00501 0.00000 0.03902 0.03913 2.61133 R18 2.02878 0.00012 0.00000 0.00104 0.00104 2.02982 R19 2.01692 0.00027 0.00000 0.01200 0.01281 2.02973 R20 2.02990 -0.00007 0.00000 0.00011 0.00011 2.03001 A1 2.11189 0.00050 0.00000 0.00025 -0.00009 2.11180 A2 2.08101 -0.00022 0.00000 -0.00054 -0.00048 2.08053 A3 2.07251 -0.00038 0.00000 -0.00385 -0.00379 2.06872 A4 1.78380 -0.00044 0.00000 -0.00926 -0.00922 1.77459 A5 2.10779 -0.00051 0.00000 -0.00822 -0.00819 2.09961 A6 2.10737 0.00063 0.00000 -0.00371 -0.00404 2.10333 A7 1.80770 0.00052 0.00000 -0.00155 -0.00189 1.80581 A8 2.00610 -0.00030 0.00000 0.00349 0.00341 2.00952 A9 1.89792 0.00081 0.00000 0.00263 0.00266 1.90058 A10 1.60004 -0.00067 0.00000 -0.01220 -0.01220 1.58785 A11 1.62412 -0.00074 0.00000 -0.02028 -0.02028 1.60383 A12 1.04469 0.00075 0.00000 0.00307 0.00315 1.04784 A13 2.09229 0.00011 0.00000 0.00012 -0.00029 2.09199 A14 2.08154 0.00014 0.00000 0.01343 0.01374 2.09528 A15 2.00848 0.00000 0.00000 -0.00017 -0.00052 2.00796 A16 1.72779 -0.00038 0.00000 -0.01724 -0.01699 1.71080 A17 1.32554 -0.00056 0.00000 -0.01060 -0.01042 1.31512 A18 2.39953 0.00003 0.00000 -0.00114 -0.00158 2.39795 A19 2.09081 -0.00118 0.00000 -0.03107 -0.03117 2.05964 A20 0.76022 0.00097 0.00000 0.00673 0.00697 0.76719 A21 1.89883 0.00065 0.00000 0.00943 0.00922 1.90805 A22 2.08965 0.00035 0.00000 0.00318 0.00303 2.09269 A23 2.07951 0.00032 0.00000 0.01482 0.01500 2.09452 A24 1.60880 -0.00102 0.00000 -0.02084 -0.02098 1.58782 A25 1.62046 -0.00068 0.00000 -0.01892 -0.01865 1.60181 A26 1.04900 0.00055 0.00000 -0.00243 -0.00262 1.04638 A27 2.01053 -0.00023 0.00000 -0.00479 -0.00526 2.00527 A28 1.32960 -0.00096 0.00000 -0.02074 -0.02035 1.30925 A29 1.71421 0.00019 0.00000 0.00007 -0.00001 1.71420 A30 2.08380 -0.00082 0.00000 -0.02636 -0.02688 2.05692 A31 2.41278 -0.00047 0.00000 -0.01780 -0.01802 2.39476 A32 0.76220 0.00092 0.00000 0.01036 0.01047 0.77267 A33 1.78631 -0.00115 0.00000 -0.01550 -0.01541 1.77090 A34 1.81181 0.00034 0.00000 -0.01238 -0.01332 1.79849 A35 2.10936 0.00055 0.00000 -0.01546 -0.01583 2.09353 A36 2.10603 -0.00035 0.00000 0.00262 0.00224 2.10827 A37 2.00721 -0.00033 0.00000 0.00060 0.00061 2.00781 A38 2.10881 -0.00024 0.00000 0.00636 0.00626 2.11507 A39 2.07209 -0.00010 0.00000 -0.00234 -0.00241 2.06968 A40 2.08429 0.00027 0.00000 -0.00825 -0.00832 2.07597 A41 1.49241 -0.00143 0.00000 -0.06854 -0.06804 1.42437 A42 1.48637 -0.00070 0.00000 -0.03539 -0.03529 1.45108 D1 1.03648 -0.00060 0.00000 -0.00809 -0.00793 1.02854 D2 3.02778 -0.00053 0.00000 -0.02112 -0.02112 3.00666 D3 -0.50329 -0.00114 0.00000 -0.04583 -0.04591 -0.54920 D4 -1.90113 0.00006 0.00000 0.01578 0.01591 -1.88521 D5 0.09017 0.00014 0.00000 0.00274 0.00273 0.09290 D6 2.84229 -0.00047 0.00000 -0.02197 -0.02206 2.82023 D7 -0.00148 0.00022 0.00000 0.00472 0.00464 0.00316 D8 -2.93921 0.00056 0.00000 0.02939 0.02935 -2.90986 D9 2.93709 -0.00043 0.00000 -0.01866 -0.01867 2.91842 D10 -0.00064 -0.00008 0.00000 0.00601 0.00604 0.00540 D11 -0.89942 -0.00030 0.00000 0.00501 0.00469 -0.89472 D12 -3.03617 -0.00033 0.00000 0.00934 0.00946 -3.02671 D13 1.23594 -0.00024 0.00000 0.01157 0.01163 1.24757 D14 -1.30075 -0.00043 0.00000 -0.00371 -0.00331 -1.30406 D15 -3.10207 0.00024 0.00000 0.01915 0.01879 -3.08328 D16 1.04436 0.00021 0.00000 0.02348 0.02356 1.06792 D17 -0.96671 0.00030 0.00000 0.02571 0.02573 -0.94098 D18 2.77979 0.00011 0.00000 0.01043 0.01078 2.79057 D19 1.29639 0.00055 0.00000 0.02026 0.02014 1.31653 D20 -2.21328 -0.00009 0.00000 -0.00547 -0.00580 -2.21908 D21 0.01216 -0.00028 0.00000 -0.01186 -0.01203 0.00013 D22 -1.80157 0.00038 0.00000 0.00633 0.00657 -1.79500 D23 1.83547 -0.00054 0.00000 -0.02185 -0.02172 1.81375 D24 1.81562 -0.00053 0.00000 -0.02529 -0.02564 1.78998 D25 0.00188 0.00013 0.00000 -0.00711 -0.00704 -0.00515 D26 -2.64426 -0.00079 0.00000 -0.03529 -0.03533 -2.67959 D27 -1.81612 0.00004 0.00000 0.00504 0.00478 -1.81134 D28 2.65333 0.00070 0.00000 0.02322 0.02338 2.67671 D29 0.00719 -0.00022 0.00000 -0.00496 -0.00491 0.00228 D30 1.65185 0.00042 0.00000 0.01314 0.01316 1.66501 D31 -3.11825 0.00000 0.00000 0.00962 0.00947 -3.10878 D32 0.65404 0.00073 0.00000 0.04766 0.04722 0.70126 D33 2.14476 -0.00037 0.00000 -0.00120 -0.00120 2.14356 D34 0.88095 -0.00044 0.00000 0.00565 0.00595 0.88690 D35 3.08837 -0.00020 0.00000 -0.02463 -0.02428 3.06409 D36 3.01879 -0.00032 0.00000 0.00267 0.00262 3.02141 D37 -1.05698 -0.00008 0.00000 -0.02761 -0.02761 -1.08459 D38 -1.25085 -0.00067 0.00000 -0.00490 -0.00478 -1.25563 D39 0.95657 -0.00043 0.00000 -0.03518 -0.03501 0.92156 D40 1.30438 -0.00109 0.00000 -0.00952 -0.00968 1.29470 D41 -2.77139 -0.00085 0.00000 -0.03979 -0.03991 -2.81129 D42 -1.64447 -0.00078 0.00000 -0.02696 -0.02745 -1.67192 D43 3.10667 0.00042 0.00000 -0.00222 -0.00250 3.10417 D44 -0.66568 -0.00056 0.00000 -0.04488 -0.04458 -0.71025 D45 -2.13021 -0.00069 0.00000 -0.02836 -0.02766 -2.15787 D46 -1.02508 0.00016 0.00000 -0.00881 -0.00906 -1.03413 D47 1.91125 -0.00023 0.00000 -0.03296 -0.03316 1.87808 D48 -3.02429 0.00031 0.00000 0.02663 0.02665 -2.99764 D49 -0.08797 -0.00008 0.00000 0.00248 0.00254 -0.08542 D50 0.50249 0.00078 0.00000 0.06387 0.06398 0.56648 D51 -2.84437 0.00039 0.00000 0.03973 0.03988 -2.80449 D52 -1.29161 -0.00006 0.00000 -0.03355 -0.03323 -1.32484 D53 2.21387 0.00019 0.00000 0.00505 0.00586 2.21973 Item Value Threshold Converged? Maximum Force 0.005008 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.108257 0.001800 NO RMS Displacement 0.019270 0.001200 NO Predicted change in Energy=-1.449678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090063 -0.035092 0.258828 2 6 0 0.014647 0.121744 1.615386 3 6 0 2.148132 -0.015563 2.202220 4 6 0 2.686003 -1.146229 1.654274 5 6 0 1.136880 -2.202783 0.493728 6 6 0 0.646941 -1.184330 -0.301411 7 1 0 -0.085749 0.812549 -0.377475 8 1 0 -0.300596 1.058382 2.035847 9 1 0 1.882040 0.000051 3.242440 10 1 0 2.845423 -2.014024 2.266239 11 1 0 0.885922 -1.181647 -1.348724 12 1 0 1.679502 -3.016311 0.049326 13 1 0 3.325541 -1.074553 0.798433 14 1 0 2.364060 0.942481 1.775003 15 1 0 0.689691 -2.420836 1.445639 16 1 0 -0.107875 -0.726246 2.253440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367674 0.000000 3 C 2.830689 2.216977 0.000000 4 C 3.149729 2.957264 1.366731 0.000000 5 C 2.418654 2.814418 2.953897 2.205211 0.000000 6 C 1.394535 2.404107 3.144480 2.825584 1.381858 7 H 1.074378 2.111583 3.511527 3.955683 3.368389 8 H 2.122756 1.073990 2.679050 3.731712 3.883254 9 H 3.480568 2.479773 1.073827 2.117211 3.600438 10 H 3.941811 3.605330 2.117583 1.073771 2.469118 11 H 2.128897 3.353192 3.944887 3.501363 2.121398 12 H 3.384948 3.882226 3.722775 2.661974 1.074132 13 H 3.440925 3.613939 2.116215 1.070799 2.481126 14 H 2.902670 2.493758 1.070976 2.116822 3.611139 15 H 2.731272 2.636136 2.912868 2.377690 1.074085 16 H 2.120224 1.068276 2.365854 2.888103 2.612692 6 7 8 9 10 6 C 0.000000 7 H 2.128414 0.000000 8 H 3.374960 2.435306 0.000000 9 H 3.935366 4.199539 2.709213 0.000000 10 H 3.480595 4.854947 4.403429 2.436713 0.000000 11 H 1.074237 2.421629 4.228578 4.844321 4.195289 12 H 2.131984 4.237740 4.946734 4.397208 2.697898 13 H 2.897690 4.071955 4.385142 3.035068 1.807643 14 H 3.432683 3.263680 2.679900 1.809389 3.035448 15 H 2.140784 3.792075 3.665238 3.242049 2.342234 16 H 2.703118 3.047965 1.808144 2.337818 3.221879 11 12 13 14 15 11 H 0.000000 12 H 2.439325 0.000000 13 H 3.251691 2.653494 0.000000 14 H 4.056413 4.372484 2.438557 0.000000 15 H 3.063097 1.812182 3.029696 3.771458 0.000000 16 H 3.764387 3.646537 3.745225 3.020599 2.039679 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.313352 -0.674649 -0.290579 2 6 0 0.461317 -1.395694 0.499776 3 6 0 -1.516500 -0.714211 -0.234261 4 6 0 -1.542633 0.652269 -0.231966 5 6 0 0.392125 1.417873 0.498457 6 6 0 1.281428 0.719511 -0.295874 7 1 0 1.864002 -1.178235 -1.063543 8 1 0 0.408433 -2.464235 0.405550 9 1 0 -2.014314 -1.259817 0.545227 10 1 0 -2.064688 1.176375 0.546336 11 1 0 1.804023 1.242624 -1.075125 12 1 0 0.291147 2.481059 0.383570 13 1 0 -1.446348 1.191266 -1.152196 14 1 0 -1.397654 -1.246802 -1.155787 15 1 0 0.089541 1.033176 1.454548 16 1 0 0.131320 -1.006009 1.438105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4652308 3.6129333 2.3590337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6448683279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602872768 A.U. after 14 cycles Convg = 0.4703D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000480926 -0.000438726 -0.000217557 2 6 0.000313919 0.001804117 0.000287481 3 6 -0.001646362 0.007050904 0.003723623 4 6 0.004672228 -0.006093924 -0.002981194 5 6 -0.004218015 0.008969790 -0.005456220 6 6 0.003670283 -0.009951521 0.006495508 7 1 -0.000015505 -0.000098017 0.000019227 8 1 -0.000194411 -0.000128068 0.000108369 9 1 -0.000375708 0.000066231 -0.000040728 10 1 -0.000326401 -0.000209640 0.000073657 11 1 0.000075559 -0.000225665 0.000089920 12 1 -0.000586678 -0.000188778 -0.000044075 13 1 -0.000076390 -0.000041611 -0.000224513 14 1 -0.000485999 -0.000001083 -0.000101893 15 1 0.000598990 -0.000247770 -0.003159425 16 1 -0.001886438 -0.000266241 0.001427820 ------------------------------------------------------------------- Cartesian Forces: Max 0.009951521 RMS 0.003020646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010922123 RMS 0.001324511 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.06794 0.00031 0.00212 0.00401 0.00651 Eigenvalues --- 0.01129 0.01686 0.01725 0.01781 0.01941 Eigenvalues --- 0.02056 0.02212 0.02440 0.02748 0.03225 Eigenvalues --- 0.03335 0.03952 0.04157 0.04861 0.05475 Eigenvalues --- 0.05636 0.06405 0.07024 0.08125 0.11489 Eigenvalues --- 0.12337 0.12947 0.15400 0.19607 0.22687 Eigenvalues --- 0.27403 0.27663 0.28652 0.29747 0.29976 Eigenvalues --- 0.30853 0.31609 0.35587 0.35703 0.40957 Eigenvalues --- 0.40996 0.559661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14412 0.12608 0.00086 0.50422 0.00131 R6 R7 R8 R9 R10 1 -0.02596 -0.19224 -0.00083 -0.00219 0.02537 R11 R12 R13 R14 R15 1 0.11952 0.51235 -0.00011 -0.00158 0.10599 R16 R17 R18 R19 R20 1 0.01908 -0.14417 0.00134 -0.02887 0.00093 A1 A2 A3 A4 A5 1 0.02415 0.00592 -0.02622 0.04796 0.02170 A6 A7 A8 A9 A10 1 0.00969 -0.01169 0.01751 -0.01503 -0.02092 A11 A12 A13 A14 A15 1 -0.07022 -0.03904 0.02181 0.04497 -0.02300 A16 A17 A18 A19 A20 1 -0.00433 -0.01153 -0.05987 -0.10225 -0.00920 A21 A22 A23 A24 A25 1 0.00088 0.01559 0.04558 -0.02563 -0.07504 A26 A27 A28 A29 A30 1 -0.03402 -0.01986 -0.01500 -0.00742 -0.10429 A31 A32 A33 A34 A35 1 -0.06192 -0.00837 0.04061 0.00440 0.02253 A36 A37 A38 A39 A40 1 0.00550 0.02293 0.02410 -0.02689 0.00682 A41 A42 D1 D2 D3 1 0.15594 0.14250 -0.03742 -0.00691 0.13368 D4 D5 D6 D7 D8 1 -0.05345 -0.02294 0.11765 -0.00044 -0.02137 D9 D10 D11 D12 D13 1 0.01953 -0.00141 0.05356 0.04217 0.06854 D14 D15 D16 D17 D18 1 0.05208 0.01326 0.00186 0.02823 0.01177 D19 D20 D21 D22 D23 1 -0.00773 0.12706 -0.00253 0.02136 -0.07350 D24 D25 D26 D27 D28 1 -0.02820 -0.00431 -0.09917 0.07370 0.09759 D29 D30 D31 D32 D33 1 0.00273 -0.10880 -0.13759 0.01698 -0.11704 D34 D35 D36 D37 D38 1 -0.05025 -0.00642 -0.04401 -0.00017 -0.06746 D39 D40 D41 D42 D43 1 -0.02363 -0.05287 -0.00903 0.10652 0.13830 D44 D45 D46 D47 D48 1 -0.01720 0.11662 0.04603 0.06274 0.00150 D49 D50 D51 D52 D53 1 0.01821 -0.14322 -0.12651 0.01642 -0.12177 RFO step: Lambda0=7.982291777D-06 Lambda=-3.03670065D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.01824949 RMS(Int)= 0.00038802 Iteration 2 RMS(Cart)= 0.00030107 RMS(Int)= 0.00018899 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58453 0.00025 0.00000 0.01158 0.01167 2.59620 R2 2.63529 0.00161 0.00000 0.00003 -0.00004 2.63525 R3 2.03028 -0.00009 0.00000 0.00001 0.00001 2.03029 R4 4.18948 -0.00121 0.00000 0.00599 0.00595 4.19543 R5 2.02955 -0.00001 0.00000 0.00046 0.00046 2.03001 R6 2.01875 0.00008 0.00000 0.01115 0.01183 2.03058 R7 2.58275 0.00617 0.00000 0.03401 0.03383 2.61658 R8 2.02924 0.00005 0.00000 0.00066 0.00066 2.02990 R9 2.02385 -0.00006 0.00000 -0.00036 -0.00036 2.02349 R10 5.50452 0.00170 0.00000 0.09493 0.09483 5.59935 R11 4.47082 0.00029 0.00000 0.11934 0.11913 4.58995 R12 4.16724 0.00028 0.00000 0.00772 0.00799 4.17524 R13 2.02913 0.00016 0.00000 0.00011 0.00011 2.02924 R14 2.02352 0.00013 0.00000 -0.00032 -0.00032 2.02319 R15 4.49318 -0.00079 0.00000 0.08739 0.08722 4.58040 R16 5.45772 0.00202 0.00000 0.15093 0.15102 5.60874 R17 2.61133 -0.01092 0.00000 -0.04148 -0.04164 2.56969 R18 2.02982 -0.00014 0.00000 0.00050 0.00050 2.03032 R19 2.02973 -0.00157 0.00000 -0.00821 -0.00806 2.02167 R20 2.03001 -0.00007 0.00000 0.00084 0.00084 2.03086 A1 2.11180 -0.00039 0.00000 0.00650 0.00647 2.11827 A2 2.08053 0.00024 0.00000 -0.00543 -0.00547 2.07506 A3 2.06872 0.00022 0.00000 -0.00412 -0.00415 2.06457 A4 1.77459 -0.00017 0.00000 -0.00601 -0.00590 1.76868 A5 2.09961 0.00124 0.00000 -0.00844 -0.00868 2.09093 A6 2.10333 -0.00120 0.00000 -0.00024 -0.00044 2.10289 A7 1.80581 -0.00059 0.00000 -0.00765 -0.00799 1.79782 A8 2.00952 -0.00010 0.00000 -0.00764 -0.00816 2.00135 A9 1.90058 -0.00098 0.00000 -0.00390 -0.00409 1.89649 A10 1.58785 -0.00001 0.00000 0.00055 0.00035 1.58820 A11 1.60383 0.00034 0.00000 -0.00333 -0.00307 1.60077 A12 1.04784 -0.00071 0.00000 -0.00616 -0.00636 1.04148 A13 2.09199 0.00032 0.00000 -0.01109 -0.01113 2.08086 A14 2.09528 0.00014 0.00000 0.00271 0.00274 2.09803 A15 2.00796 -0.00017 0.00000 0.01227 0.01228 2.02024 A16 1.71080 0.00067 0.00000 -0.01396 -0.01393 1.69687 A17 1.31512 0.00001 0.00000 -0.01126 -0.01080 1.30432 A18 2.39795 -0.00064 0.00000 -0.00312 -0.00320 2.39474 A19 2.05964 0.00035 0.00000 -0.01406 -0.01440 2.04524 A20 0.76719 -0.00034 0.00000 0.00898 0.00905 0.77624 A21 1.90805 -0.00084 0.00000 -0.00378 -0.00380 1.90425 A22 2.09269 -0.00003 0.00000 -0.00966 -0.00985 2.08284 A23 2.09452 0.00017 0.00000 0.00832 0.00845 2.10296 A24 1.58782 0.00042 0.00000 -0.00460 -0.00470 1.58312 A25 1.60181 0.00005 0.00000 -0.00927 -0.00921 1.59260 A26 1.04638 -0.00038 0.00000 -0.00483 -0.00486 1.04152 A27 2.00527 0.00004 0.00000 0.00982 0.00972 2.01500 A28 1.30925 0.00053 0.00000 -0.00132 -0.00128 1.30797 A29 1.71420 -0.00022 0.00000 -0.00439 -0.00417 1.71003 A30 2.05692 -0.00025 0.00000 -0.01884 -0.01902 2.03790 A31 2.39476 0.00011 0.00000 -0.01445 -0.01467 2.38010 A32 0.77267 -0.00034 0.00000 0.00244 0.00267 0.77533 A33 1.77090 0.00108 0.00000 0.00084 0.00080 1.77170 A34 1.79849 -0.00033 0.00000 -0.00274 -0.00282 1.79567 A35 2.09353 -0.00043 0.00000 -0.00757 -0.00759 2.08594 A36 2.10827 0.00025 0.00000 0.00059 0.00003 2.10831 A37 2.00781 -0.00003 0.00000 -0.00945 -0.00987 1.99794 A38 2.11507 0.00156 0.00000 0.00421 0.00390 2.11897 A39 2.06968 -0.00050 0.00000 -0.00678 -0.00668 2.06300 A40 2.07597 -0.00103 0.00000 -0.00095 -0.00087 2.07510 A41 1.42437 0.00094 0.00000 -0.03160 -0.03160 1.39277 A42 1.45108 -0.00022 0.00000 -0.06202 -0.06163 1.38945 D1 1.02854 0.00071 0.00000 0.00439 0.00454 1.03309 D2 3.00666 0.00044 0.00000 -0.01359 -0.01364 2.99301 D3 -0.54920 0.00022 0.00000 -0.06091 -0.06096 -0.61017 D4 -1.88521 0.00032 0.00000 0.02042 0.02058 -1.86463 D5 0.09290 0.00004 0.00000 0.00244 0.00240 0.09529 D6 2.82023 -0.00017 0.00000 -0.04488 -0.04493 2.77530 D7 0.00316 -0.00026 0.00000 -0.00534 -0.00524 -0.00208 D8 -2.90986 -0.00031 0.00000 0.01248 0.01249 -2.89738 D9 2.91842 0.00013 0.00000 -0.02145 -0.02136 2.89706 D10 0.00540 0.00009 0.00000 -0.00362 -0.00364 0.00176 D11 -0.89472 0.00114 0.00000 0.02019 0.01996 -0.87477 D12 -3.02671 0.00103 0.00000 0.03289 0.03279 -2.99392 D13 1.24757 0.00119 0.00000 0.02070 0.02059 1.26816 D14 -1.30406 0.00186 0.00000 0.01686 0.01687 -1.28719 D15 -3.08328 0.00009 0.00000 0.03546 0.03540 -3.04788 D16 1.06792 -0.00002 0.00000 0.04816 0.04823 1.11615 D17 -0.94098 0.00014 0.00000 0.03597 0.03603 -0.90496 D18 2.79057 0.00081 0.00000 0.03213 0.03231 2.82288 D19 1.31653 -0.00090 0.00000 0.02411 0.02378 1.34031 D20 -2.21908 -0.00078 0.00000 -0.02119 -0.02149 -2.24056 D21 0.00013 0.00046 0.00000 -0.01139 -0.01127 -0.01114 D22 -1.79500 0.00051 0.00000 0.00165 0.00186 -1.79314 D23 1.81375 0.00005 0.00000 -0.02145 -0.02126 1.79249 D24 1.78998 -0.00004 0.00000 -0.01860 -0.01876 1.77122 D25 -0.00515 0.00001 0.00000 -0.00556 -0.00563 -0.01079 D26 -2.67959 -0.00046 0.00000 -0.02866 -0.02875 -2.70834 D27 -1.81134 0.00063 0.00000 -0.00589 -0.00599 -1.81733 D28 2.67671 0.00068 0.00000 0.00715 0.00714 2.68385 D29 0.00228 0.00021 0.00000 -0.01595 -0.01598 -0.01370 D30 1.66501 0.00000 0.00000 0.01254 0.01282 1.67783 D31 -3.10878 -0.00053 0.00000 0.02029 0.02038 -3.08841 D32 0.70126 -0.00041 0.00000 0.02553 0.02553 0.72679 D33 2.14356 0.00060 0.00000 0.01364 0.01324 2.15680 D34 0.88690 0.00018 0.00000 0.01485 0.01503 0.90193 D35 3.06409 0.00003 0.00000 0.00573 0.00585 3.06994 D36 3.02141 0.00012 0.00000 0.00149 0.00148 3.02289 D37 -1.08459 -0.00003 0.00000 -0.00764 -0.00769 -1.09229 D38 -1.25563 0.00019 0.00000 0.01081 0.01078 -1.24485 D39 0.92156 0.00004 0.00000 0.00169 0.00160 0.92316 D40 1.29470 0.00060 0.00000 0.00354 0.00319 1.29789 D41 -2.81129 0.00045 0.00000 -0.00559 -0.00599 -2.81728 D42 -1.67192 0.00071 0.00000 -0.00736 -0.00763 -1.67955 D43 3.10417 0.00016 0.00000 -0.00369 -0.00371 3.10046 D44 -0.71025 0.00001 0.00000 -0.01378 -0.01355 -0.72380 D45 -2.15787 0.00103 0.00000 0.00177 0.00166 -2.15621 D46 -1.03413 -0.00022 0.00000 -0.00355 -0.00372 -1.03785 D47 1.87808 -0.00010 0.00000 -0.02217 -0.02230 1.85578 D48 -2.99764 -0.00038 0.00000 0.00273 0.00266 -2.99498 D49 -0.08542 -0.00026 0.00000 -0.01589 -0.01592 -0.10134 D50 0.56648 0.00021 0.00000 0.04988 0.04997 0.61645 D51 -2.80449 0.00032 0.00000 0.03126 0.03139 -2.77310 D52 -1.32484 -0.00008 0.00000 -0.02748 -0.02755 -1.35240 D53 2.21973 0.00058 0.00000 0.01720 0.01715 2.23688 Item Value Threshold Converged? Maximum Force 0.010922 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.115001 0.001800 NO RMS Displacement 0.018258 0.001200 NO Predicted change in Energy=-1.134003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095285 -0.047503 0.264756 2 6 0 0.014577 0.124877 1.625357 3 6 0 2.152798 -0.002625 2.209061 4 6 0 2.700052 -1.140572 1.640903 5 6 0 1.136482 -2.200027 0.494419 6 6 0 0.650412 -1.200615 -0.289177 7 1 0 -0.062522 0.800215 -0.376160 8 1 0 -0.289288 1.074090 2.026162 9 1 0 1.887522 -0.011743 3.249927 10 1 0 2.859344 -2.009189 2.251837 11 1 0 0.899057 -1.192861 -1.334672 12 1 0 1.678199 -3.010661 0.043035 13 1 0 3.321535 -1.068903 0.772073 14 1 0 2.358054 0.961011 1.789708 15 1 0 0.667850 -2.443813 1.424725 16 1 0 -0.168731 -0.714087 2.271241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373850 0.000000 3 C 2.831201 2.220126 0.000000 4 C 3.142196 2.968734 1.384635 0.000000 5 C 2.402124 2.818310 2.966727 2.209440 0.000000 6 C 1.394516 2.413847 3.151751 2.815997 1.359821 7 H 1.074385 2.113788 3.497938 3.932813 3.346188 8 H 2.123304 1.074236 2.675173 3.740228 3.885730 9 H 3.482046 2.483107 1.074177 2.126833 3.597983 10 H 3.928960 3.611013 2.127753 1.073829 2.468439 11 H 2.125104 3.358648 3.942914 3.478558 2.101506 12 H 3.366761 3.886255 3.737003 2.663569 1.074398 13 H 3.421888 3.617897 2.137248 1.070627 2.476084 14 H 2.909073 2.493596 1.070786 2.134422 3.627972 15 H 2.723171 2.658042 2.963048 2.423844 1.069821 16 H 2.130733 1.074536 2.428897 2.968019 2.658703 6 7 8 9 10 6 C 0.000000 7 H 2.125832 0.000000 8 H 3.379070 2.428494 0.000000 9 H 3.933080 4.196482 2.723075 0.000000 10 H 3.462647 4.830779 4.412643 2.435244 0.000000 11 H 1.074684 2.411583 4.224505 4.836389 4.167992 12 H 2.107837 4.210536 4.948635 4.395621 2.697565 13 H 2.877238 4.032851 4.382146 3.051843 1.813135 14 H 3.451150 3.252081 2.660285 1.816560 3.047449 15 H 2.117382 3.781581 3.695062 3.276268 2.382364 16 H 2.731931 3.051742 1.808915 2.383126 3.293464 11 12 13 14 15 11 H 0.000000 12 H 2.410297 0.000000 13 H 3.212808 2.646219 0.000000 14 H 4.065660 4.391725 2.466664 0.000000 15 H 3.038521 1.803105 3.059146 3.818748 0.000000 16 H 3.791043 3.694632 3.815148 3.069604 2.099622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.285139 0.704033 -0.299984 2 6 0 -0.420437 1.418629 0.493180 3 6 0 1.544990 0.678240 -0.226458 4 6 0 1.521994 -0.706194 -0.231714 5 6 0 -0.444466 -1.399574 0.498958 6 6 0 -1.293312 -0.690436 -0.292052 7 1 0 -1.801487 1.211766 -1.093643 8 1 0 -0.338035 2.482544 0.369578 9 1 0 2.051049 1.191338 0.570092 10 1 0 2.018421 -1.243636 0.554305 11 1 0 -1.814807 -1.199751 -1.081727 12 1 0 -0.380327 -2.465889 0.384116 13 1 0 1.396993 -1.243952 -1.149011 14 1 0 1.450189 1.222133 -1.143941 15 1 0 -0.171851 -1.041134 1.469379 16 1 0 -0.151924 1.058394 1.469274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4369331 3.6182123 2.3558448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4243444777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602729644 A.U. after 14 cycles Convg = 0.4386D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228207 0.000987525 0.003036305 2 6 -0.000802284 -0.001443838 -0.002735207 3 6 0.000626406 -0.008703534 -0.003982474 4 6 -0.005683341 0.005125293 0.003720089 5 6 0.003413850 -0.009790890 0.002939464 6 6 -0.003137068 0.009239996 -0.005646957 7 1 -0.000033396 0.000085695 0.000008081 8 1 -0.000249224 -0.000042534 0.000082531 9 1 0.000593340 0.000941662 -0.000299782 10 1 0.000602724 0.000040756 -0.000249422 11 1 -0.000291492 0.000290843 -0.000093023 12 1 0.000204545 -0.000539309 0.000505420 13 1 0.000602031 0.000887232 0.000739773 14 1 -0.000079770 -0.000204040 0.000215164 15 1 0.001650583 0.001018561 0.002416333 16 1 0.002811303 0.002106582 -0.000656294 ------------------------------------------------------------------- Cartesian Forces: Max 0.009790890 RMS 0.003078475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010368486 RMS 0.001325296 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 Eigenvalues --- -0.06758 -0.00317 0.00269 0.00405 0.00653 Eigenvalues --- 0.01128 0.01686 0.01719 0.01773 0.01931 Eigenvalues --- 0.02043 0.02247 0.02437 0.02726 0.03214 Eigenvalues --- 0.03335 0.03952 0.04134 0.04845 0.05425 Eigenvalues --- 0.05670 0.06334 0.07016 0.08118 0.11447 Eigenvalues --- 0.12300 0.12895 0.15336 0.19596 0.23306 Eigenvalues --- 0.27619 0.28624 0.29327 0.29627 0.29795 Eigenvalues --- 0.30826 0.31435 0.35592 0.35706 0.40958 Eigenvalues --- 0.40996 0.559171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14334 0.12717 0.00086 0.50339 0.00131 R6 R7 R8 R9 R10 1 -0.02985 -0.18975 -0.00079 -0.00218 0.02658 R11 R12 R13 R14 R15 1 0.12295 0.51103 -0.00007 -0.00154 0.10868 R16 R17 R18 R19 R20 1 0.01917 -0.14462 0.00135 -0.03207 0.00095 A1 A2 A3 A4 A5 1 0.02471 0.00578 -0.02636 0.04672 0.02308 A6 A7 A8 A9 A10 1 0.00961 -0.00941 0.02175 -0.01412 -0.02064 A11 A12 A13 A14 A15 1 -0.07182 -0.03755 0.02176 0.04482 -0.02343 A16 A17 A18 A19 A20 1 -0.00584 -0.01236 -0.05951 -0.09960 -0.01191 A21 A22 A23 A24 A25 1 0.00124 0.01492 0.04615 -0.02463 -0.07689 A26 A27 A28 A29 A30 1 -0.03257 -0.02130 -0.01569 -0.00914 -0.10232 A31 A32 A33 A34 A35 1 -0.06103 -0.01039 0.04088 0.00515 0.02320 A36 A37 A38 A39 A40 1 0.00728 0.02663 0.02535 -0.02737 0.00631 A41 A42 D1 D2 D3 1 0.15456 0.13973 -0.03848 -0.00694 0.13323 D4 D5 D6 D7 D8 1 -0.05432 -0.02278 0.11739 -0.00129 -0.02180 D9 D10 D11 D12 D13 1 0.01875 -0.00176 0.05463 0.04273 0.06947 D14 D15 D16 D17 D18 1 0.05043 0.01343 0.00153 0.02827 0.00923 D19 D20 D21 D22 D23 1 -0.00611 0.12782 -0.00234 0.02035 -0.07564 D24 D25 D26 D27 D28 1 -0.02683 -0.00415 -0.10014 0.07560 0.09828 D29 D30 D31 D32 D33 1 0.00229 -0.11079 -0.13741 0.01647 -0.11593 D34 D35 D36 D37 D38 1 -0.05075 -0.00616 -0.04451 0.00008 -0.06841 D39 D40 D41 D42 D43 1 -0.02381 -0.05099 -0.00639 0.10954 0.13884 D44 D45 D46 D47 D48 1 -0.01484 0.11684 0.04715 0.06321 0.00198 D49 D50 D51 D52 D53 1 0.01804 -0.14368 -0.12762 0.01674 -0.12150 RFO step: Lambda0=3.651611424D-06 Lambda=-3.17231716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.02289164 RMS(Int)= 0.00041442 Iteration 2 RMS(Cart)= 0.00036756 RMS(Int)= 0.00018486 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59620 -0.00227 0.00000 0.00120 0.00137 2.59757 R2 2.63525 -0.00026 0.00000 0.00407 0.00415 2.63940 R3 2.03029 0.00007 0.00000 -0.00076 -0.00076 2.02954 R4 4.19543 0.00088 0.00000 -0.02979 -0.02983 4.16560 R5 2.03001 0.00006 0.00000 -0.00067 -0.00067 2.02934 R6 2.03058 -0.00051 0.00000 -0.00685 -0.00647 2.02411 R7 2.61658 -0.00633 0.00000 0.01800 0.01805 2.63463 R8 2.02990 -0.00045 0.00000 -0.00003 -0.00003 2.02987 R9 2.02349 -0.00028 0.00000 0.00063 0.00063 2.02412 R10 5.59935 -0.00187 0.00000 -0.03279 -0.03303 5.56631 R11 4.58995 -0.00100 0.00000 -0.09413 -0.09377 4.49618 R12 4.17524 0.00044 0.00000 0.01476 0.01496 4.19019 R13 2.02924 -0.00009 0.00000 -0.00038 -0.00038 2.02886 R14 2.02319 -0.00019 0.00000 -0.00045 -0.00045 2.02274 R15 4.58040 0.00025 0.00000 -0.06956 -0.06969 4.51071 R16 5.60874 -0.00163 0.00000 -0.13317 -0.13356 5.47518 R17 2.56969 0.01037 0.00000 -0.02852 -0.02861 2.54108 R18 2.03032 0.00030 0.00000 -0.00084 -0.00084 2.02948 R19 2.02167 0.00069 0.00000 -0.00295 -0.00272 2.01895 R20 2.03086 0.00003 0.00000 0.00005 0.00005 2.03091 A1 2.11827 0.00108 0.00000 -0.00883 -0.00873 2.10954 A2 2.07506 -0.00058 0.00000 0.00584 0.00576 2.08082 A3 2.06457 -0.00053 0.00000 0.00537 0.00530 2.06986 A4 1.76868 -0.00022 0.00000 0.00704 0.00675 1.77543 A5 2.09093 -0.00097 0.00000 0.01412 0.01402 2.10495 A6 2.10289 0.00123 0.00000 -0.00464 -0.00459 2.09830 A7 1.79782 0.00095 0.00000 0.00850 0.00827 1.80609 A8 2.00135 -0.00014 0.00000 -0.00261 -0.00273 1.99862 A9 1.89649 0.00148 0.00000 -0.00547 -0.00575 1.89074 A10 1.58820 -0.00019 0.00000 -0.00219 -0.00219 1.58601 A11 1.60077 -0.00073 0.00000 0.01584 0.01619 1.61696 A12 1.04148 0.00125 0.00000 -0.00458 -0.00450 1.03698 A13 2.08086 -0.00006 0.00000 0.00217 0.00214 2.08300 A14 2.09803 0.00000 0.00000 -0.00733 -0.00739 2.09063 A15 2.02024 -0.00022 0.00000 0.00201 0.00207 2.02231 A16 1.69687 -0.00017 0.00000 0.02800 0.02795 1.72482 A17 1.30432 -0.00014 0.00000 0.01133 0.01195 1.31628 A18 2.39474 0.00049 0.00000 -0.01705 -0.01738 2.37737 A19 2.04524 -0.00078 0.00000 0.02933 0.02909 2.07433 A20 0.77624 0.00103 0.00000 -0.01405 -0.01393 0.76231 A21 1.90425 0.00084 0.00000 -0.00257 -0.00314 1.90111 A22 2.08284 0.00026 0.00000 0.00204 0.00196 2.08481 A23 2.10296 -0.00044 0.00000 -0.00672 -0.00661 2.09636 A24 1.58312 -0.00038 0.00000 0.00902 0.00908 1.59219 A25 1.59260 0.00010 0.00000 0.00062 0.00100 1.59359 A26 1.04152 0.00083 0.00000 0.00380 0.00398 1.04550 A27 2.01500 -0.00008 0.00000 0.00204 0.00204 2.01703 A28 1.30797 -0.00038 0.00000 -0.00566 -0.00546 1.30251 A29 1.71003 0.00060 0.00000 -0.02608 -0.02586 1.68418 A30 2.03790 0.00024 0.00000 0.00362 0.00347 2.04138 A31 2.38010 0.00001 0.00000 0.02630 0.02621 2.40631 A32 0.77533 0.00096 0.00000 -0.00189 -0.00143 0.77390 A33 1.77170 -0.00154 0.00000 0.01113 0.01105 1.78276 A34 1.79567 0.00077 0.00000 0.00287 0.00276 1.79843 A35 2.08594 0.00107 0.00000 0.00626 0.00623 2.09217 A36 2.10831 -0.00041 0.00000 0.00339 0.00331 2.11162 A37 1.99794 -0.00024 0.00000 0.00281 0.00245 2.00039 A38 2.11897 -0.00137 0.00000 0.00423 0.00403 2.12300 A39 2.06300 0.00027 0.00000 -0.00077 -0.00076 2.06224 A40 2.07510 0.00108 0.00000 0.00058 0.00061 2.07571 A41 1.39277 -0.00047 0.00000 0.02642 0.02617 1.41894 A42 1.38945 0.00034 0.00000 0.05084 0.05114 1.44059 D1 1.03309 -0.00079 0.00000 0.00782 0.00787 1.04096 D2 2.99301 -0.00021 0.00000 0.02966 0.02960 3.02262 D3 -0.61017 0.00005 0.00000 0.04600 0.04588 -0.56428 D4 -1.86463 -0.00058 0.00000 -0.00429 -0.00420 -1.86883 D5 0.09529 0.00000 0.00000 0.01754 0.01753 0.11283 D6 2.77530 0.00026 0.00000 0.03389 0.03381 2.80911 D7 -0.00208 0.00015 0.00000 0.00782 0.00787 0.00579 D8 -2.89738 0.00008 0.00000 -0.01096 -0.01090 -2.90827 D9 2.89706 -0.00006 0.00000 0.01994 0.01995 2.91701 D10 0.00176 -0.00014 0.00000 0.00116 0.00118 0.00294 D11 -0.87477 -0.00094 0.00000 -0.03888 -0.03897 -0.91374 D12 -2.99392 -0.00113 0.00000 -0.03910 -0.03911 -3.03303 D13 1.26816 -0.00087 0.00000 -0.04156 -0.04166 1.22650 D14 -1.28719 -0.00129 0.00000 -0.00503 -0.00499 -1.29218 D15 -3.04788 -0.00015 0.00000 -0.06081 -0.06086 -3.10874 D16 1.11615 -0.00035 0.00000 -0.06102 -0.06100 1.05516 D17 -0.90496 -0.00009 0.00000 -0.06348 -0.06355 -0.96851 D18 2.82288 -0.00051 0.00000 -0.02696 -0.02688 2.79600 D19 1.34031 0.00058 0.00000 -0.01537 -0.01540 1.32491 D20 -2.24056 0.00060 0.00000 0.00444 0.00421 -2.23635 D21 -0.01114 -0.00038 0.00000 0.04509 0.04498 0.03384 D22 -1.79314 -0.00058 0.00000 0.03459 0.03481 -1.75833 D23 1.79249 0.00010 0.00000 0.04077 0.04085 1.83334 D24 1.77122 0.00030 0.00000 0.03986 0.03956 1.81078 D25 -0.01079 0.00010 0.00000 0.02936 0.02939 0.01860 D26 -2.70834 0.00078 0.00000 0.03554 0.03543 -2.67291 D27 -1.81733 -0.00047 0.00000 0.03249 0.03218 -1.78514 D28 2.68385 -0.00067 0.00000 0.02199 0.02202 2.70587 D29 -0.01370 0.00002 0.00000 0.02817 0.02805 0.01435 D30 1.67783 -0.00004 0.00000 -0.00649 -0.00643 1.67140 D31 -3.08841 0.00003 0.00000 -0.02637 -0.02652 -3.11493 D32 0.72679 0.00005 0.00000 -0.05707 -0.05675 0.67004 D33 2.15680 -0.00073 0.00000 0.00109 0.00108 2.15788 D34 0.90193 -0.00078 0.00000 -0.03997 -0.03987 0.86206 D35 3.06994 0.00007 0.00000 -0.02730 -0.02715 3.04278 D36 3.02289 -0.00047 0.00000 -0.03461 -0.03470 2.98819 D37 -1.09229 0.00039 0.00000 -0.02194 -0.02198 -1.11427 D38 -1.24485 -0.00056 0.00000 -0.03228 -0.03234 -1.27719 D39 0.92316 0.00030 0.00000 -0.01961 -0.01962 0.90354 D40 1.29789 -0.00132 0.00000 0.00130 0.00083 1.29872 D41 -2.81728 -0.00046 0.00000 0.01397 0.01355 -2.80374 D42 -1.67955 -0.00059 0.00000 0.01956 0.01938 -1.66016 D43 3.10046 0.00006 0.00000 -0.00724 -0.00711 3.09335 D44 -0.72380 0.00101 0.00000 -0.01105 -0.01101 -0.73481 D45 -2.15621 -0.00057 0.00000 0.01539 0.01560 -2.14060 D46 -1.03785 0.00062 0.00000 0.00873 0.00875 -1.02910 D47 1.85578 0.00058 0.00000 0.02746 0.02748 1.88326 D48 -2.99498 0.00026 0.00000 -0.00536 -0.00535 -3.00033 D49 -0.10134 0.00022 0.00000 0.01337 0.01338 -0.08796 D50 0.61645 -0.00071 0.00000 -0.03635 -0.03630 0.58015 D51 -2.77310 -0.00075 0.00000 -0.01762 -0.01757 -2.79067 D52 -1.35240 0.00095 0.00000 0.02352 0.02362 -1.32878 D53 2.23688 -0.00031 0.00000 -0.00687 -0.00676 2.23012 Item Value Threshold Converged? Maximum Force 0.010368 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.110021 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-1.756693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094358 -0.043904 0.263896 2 6 0 0.023112 0.116396 1.627232 3 6 0 2.148422 0.010056 2.202444 4 6 0 2.691957 -1.153350 1.659480 5 6 0 1.131614 -2.190847 0.473905 6 6 0 0.651942 -1.196608 -0.293933 7 1 0 -0.080817 0.802605 -0.373425 8 1 0 -0.304962 1.046554 2.051956 9 1 0 1.884706 0.031861 3.243501 10 1 0 2.823397 -2.016270 2.284594 11 1 0 0.887128 -1.189882 -1.342572 12 1 0 1.670166 -3.003029 0.022570 13 1 0 3.337179 -1.097699 0.807232 14 1 0 2.367987 0.958609 1.755979 15 1 0 0.684947 -2.422383 1.416413 16 1 0 -0.110510 -0.734517 2.263922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374575 0.000000 3 C 2.824899 2.204341 0.000000 4 C 3.150562 2.955677 1.394186 0.000000 5 C 2.393610 2.807545 2.977536 2.217354 0.000000 6 C 1.396711 2.410453 3.150776 2.824775 1.344682 7 H 1.073984 2.117619 3.497533 3.955595 3.338968 8 H 2.132067 1.073879 2.667596 3.738333 3.877468 9 H 3.476942 2.466780 1.074161 2.136704 3.630185 10 H 3.926971 3.580780 2.137368 1.073627 2.484191 11 H 2.126615 3.357473 3.949412 3.503007 2.088370 12 H 3.361225 3.875376 3.749568 2.672983 1.073956 13 H 3.452765 3.623461 2.141701 1.070390 2.484069 14 H 2.898401 2.494861 1.071117 2.138841 3.618205 15 H 2.708183 2.632085 2.945567 2.386967 1.068383 16 H 2.125799 1.071113 2.379274 2.897342 2.620674 6 7 8 9 10 6 C 0.000000 7 H 2.130753 0.000000 8 H 3.383879 2.447902 0.000000 9 H 3.942370 4.188016 2.691473 0.000000 10 H 3.469274 4.842063 4.384250 2.448568 0.000000 11 H 1.074710 2.417885 4.236218 4.849730 4.193851 12 H 2.097644 4.207803 4.941524 4.430686 2.724038 13 H 2.903936 4.085070 4.405945 3.053030 1.813930 14 H 3.433935 3.248897 2.690723 1.818006 3.055608 15 H 2.104495 3.767023 3.662972 3.286485 2.343423 16 H 2.708779 3.052741 1.804150 2.351127 3.201739 11 12 13 14 15 11 H 0.000000 12 H 2.400888 0.000000 13 H 3.260813 2.650454 0.000000 14 H 4.050923 4.380210 2.463302 0.000000 15 H 3.028520 1.802944 3.026586 3.791970 0.000000 16 H 3.769541 3.652481 3.760373 3.044278 2.049369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.266398 0.741766 -0.293920 2 6 0 -0.370200 1.418721 0.498555 3 6 0 1.556365 0.644899 -0.242163 4 6 0 1.508478 -0.748224 -0.216249 5 6 0 -0.495743 -1.385987 0.485901 6 6 0 -1.313742 -0.654139 -0.290916 7 1 0 -1.782909 1.271922 -1.072118 8 1 0 -0.261374 2.483724 0.414047 9 1 0 2.083557 1.168060 0.533847 10 1 0 1.984016 -1.277896 0.587483 11 1 0 -1.865136 -1.144564 -1.072228 12 1 0 -0.463886 -2.453474 0.372596 13 1 0 1.391581 -1.298567 -1.126850 14 1 0 1.462546 1.163246 -1.174798 15 1 0 -0.183295 -1.030658 1.443795 16 1 0 -0.077660 1.015985 1.446978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4602897 3.6195211 2.3563511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6723573989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602114259 A.U. after 12 cycles Convg = 0.9519D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025955 0.000676439 0.005358880 2 6 0.000023863 -0.001228495 -0.004591020 3 6 0.006267216 -0.016071416 -0.007569766 4 6 -0.006883565 0.014694721 0.007287985 5 6 0.009422994 -0.020308593 0.012417411 6 6 -0.008404690 0.020662133 -0.014900009 7 1 -0.000177709 0.000073191 0.000044937 8 1 0.000347462 0.000688521 -0.000877950 9 1 0.000284203 0.000587609 -0.000555494 10 1 0.000517026 0.000234668 -0.000014684 11 1 -0.000178454 0.000779821 -0.000247934 12 1 0.000237987 -0.000811130 0.000585919 13 1 0.000029460 0.000397338 0.000062211 14 1 0.000022520 -0.000295043 0.000672420 15 1 -0.000005480 -0.000729613 0.002032967 16 1 -0.000476880 0.000649849 0.000294126 ------------------------------------------------------------------- Cartesian Forces: Max 0.020662133 RMS 0.006629227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024127757 RMS 0.002905317 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 12 13 14 15 Eigenvalues --- -0.06796 -0.03277 0.00397 0.00704 0.00923 Eigenvalues --- 0.01129 0.01673 0.01735 0.01803 0.01935 Eigenvalues --- 0.02042 0.02187 0.02441 0.02736 0.03223 Eigenvalues --- 0.03330 0.03955 0.04154 0.04859 0.05465 Eigenvalues --- 0.05685 0.06397 0.07036 0.08149 0.11488 Eigenvalues --- 0.12386 0.12946 0.15519 0.19711 0.23852 Eigenvalues --- 0.27623 0.28648 0.29744 0.29926 0.30845 Eigenvalues --- 0.31094 0.35550 0.35673 0.40706 0.40985 Eigenvalues --- 0.41295 0.559581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14105 0.12652 0.00080 0.50804 0.00117 R6 R7 R8 R9 R10 1 -0.02842 -0.18957 -0.00074 -0.00210 0.01091 R11 R12 R13 R14 R15 1 0.11243 0.50440 -0.00002 -0.00144 0.10005 R16 R17 R18 R19 R20 1 0.01888 -0.15138 0.00127 -0.02948 0.00091 A1 A2 A3 A4 A5 1 0.02455 0.00600 -0.02624 0.04790 0.02276 A6 A7 A8 A9 A10 1 0.00984 -0.01254 0.02219 -0.01463 -0.01842 A11 A12 A13 A14 A15 1 -0.07425 -0.03735 0.02208 0.04660 -0.02449 A16 A17 A18 A19 A20 1 -0.00830 -0.01182 -0.05382 -0.10438 -0.00972 A21 A22 A23 A24 A25 1 0.00141 0.01704 0.04401 -0.02642 -0.07171 A26 A27 A28 A29 A30 1 -0.03473 -0.02225 -0.01131 -0.00081 -0.09923 A31 A32 A33 A34 A35 1 -0.06606 -0.01112 0.04024 0.00280 0.02218 A36 A37 A38 A39 A40 1 0.00596 0.02560 0.02359 -0.02610 0.00649 A41 A42 D1 D2 D3 1 0.16019 0.14342 -0.04054 -0.01006 0.13750 D4 D5 D6 D7 D8 1 -0.05842 -0.02795 0.11961 -0.00291 -0.02360 D9 D10 D11 D12 D13 1 0.01900 -0.00169 0.06090 0.04768 0.07623 D14 D15 D16 D17 D18 1 0.05223 0.01960 0.00639 0.03493 0.01094 D19 D20 D21 D22 D23 1 -0.01180 0.12764 -0.01296 0.01082 -0.08053 D24 D25 D26 D27 D28 1 -0.03505 -0.01127 -0.10262 0.06710 0.09089 D29 D30 D31 D32 D33 1 -0.00047 -0.11167 -0.13582 0.02285 -0.11893 D34 D35 D36 D37 D38 1 -0.04250 0.00074 -0.03471 0.00853 -0.06040 D39 D40 D41 D42 D43 1 -0.01716 -0.05078 -0.00753 0.10546 0.14052 D44 D45 D46 D47 D48 1 -0.00949 0.11542 0.04392 0.06068 0.00109 D49 D50 D51 D52 D53 1 0.01785 -0.14675 -0.12999 0.01650 -0.12358 RFO step: Lambda0=4.013537800D-07 Lambda=-3.31255355D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.032 Iteration 1 RMS(Cart)= 0.02688209 RMS(Int)= 0.00052189 Iteration 2 RMS(Cart)= 0.00051090 RMS(Int)= 0.00023650 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00023650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59757 -0.00365 0.00000 -0.01141 -0.01133 2.58624 R2 2.63940 -0.00154 0.00000 -0.00171 -0.00155 2.63785 R3 2.02954 0.00006 0.00000 0.00046 0.00046 2.03000 R4 4.16560 0.00246 0.00000 -0.01983 -0.01957 4.14603 R5 2.02934 0.00014 0.00000 0.00100 0.00100 2.03034 R6 2.02411 0.00146 0.00000 0.00842 0.00867 2.03278 R7 2.63463 -0.01404 0.00000 -0.01079 -0.01039 2.62424 R8 2.02987 -0.00060 0.00000 -0.00014 -0.00014 2.02973 R9 2.02412 -0.00054 0.00000 -0.00018 -0.00018 2.02394 R10 5.56631 -0.00232 0.00000 0.09650 0.09595 5.66226 R11 4.49618 0.00057 0.00000 0.05814 0.05814 4.55432 R12 4.19019 0.00064 0.00000 0.05352 0.05350 4.24369 R13 2.02886 -0.00013 0.00000 -0.00011 -0.00011 2.02875 R14 2.02274 -0.00001 0.00000 -0.00048 -0.00048 2.02226 R15 4.51071 0.00207 0.00000 0.05596 0.05639 4.56711 R16 5.47518 -0.00174 0.00000 0.01742 0.01695 5.49214 R17 2.54108 0.02413 0.00000 0.02983 0.02991 2.57099 R18 2.02948 0.00049 0.00000 0.00029 0.00029 2.02977 R19 2.01895 0.00025 0.00000 -0.00121 -0.00103 2.01792 R20 2.03091 0.00021 0.00000 0.00006 0.00006 2.03096 A1 2.10954 0.00239 0.00000 0.00668 0.00675 2.11629 A2 2.08082 -0.00127 0.00000 -0.00451 -0.00455 2.07626 A3 2.06986 -0.00125 0.00000 -0.00507 -0.00519 2.06467 A4 1.77543 -0.00027 0.00000 0.00042 0.00005 1.77549 A5 2.10495 -0.00237 0.00000 -0.01046 -0.01051 2.09444 A6 2.09830 0.00262 0.00000 0.00822 0.00797 2.10627 A7 1.80609 0.00167 0.00000 0.00211 0.00237 1.80846 A8 1.99862 -0.00016 0.00000 -0.01409 -0.01459 1.98403 A9 1.89074 0.00291 0.00000 0.00104 0.00024 1.89098 A10 1.58601 -0.00043 0.00000 -0.01089 -0.01072 1.57529 A11 1.61696 -0.00149 0.00000 0.01382 0.01440 1.63136 A12 1.03698 0.00246 0.00000 -0.00667 -0.00642 1.03055 A13 2.08300 -0.00031 0.00000 -0.00728 -0.00730 2.07570 A14 2.09063 -0.00007 0.00000 -0.00424 -0.00431 2.08632 A15 2.02231 -0.00012 0.00000 0.01049 0.01060 2.03291 A16 1.72482 -0.00057 0.00000 0.02661 0.02671 1.75152 A17 1.31628 -0.00070 0.00000 0.00130 0.00157 1.31785 A18 2.37737 0.00090 0.00000 -0.02925 -0.02954 2.34783 A19 2.07433 -0.00129 0.00000 0.01418 0.01416 2.08849 A20 0.76231 0.00198 0.00000 0.00026 0.00075 0.76307 A21 1.90111 0.00201 0.00000 0.00044 -0.00007 1.90104 A22 2.08481 0.00012 0.00000 -0.00681 -0.00683 2.07798 A23 2.09636 -0.00052 0.00000 0.00544 0.00526 2.10162 A24 1.59219 -0.00107 0.00000 -0.00207 -0.00202 1.59017 A25 1.59359 -0.00022 0.00000 -0.01677 -0.01626 1.57734 A26 1.04550 0.00142 0.00000 0.00511 0.00538 1.05088 A27 2.01703 0.00004 0.00000 0.00984 0.00986 2.02690 A28 1.30251 -0.00099 0.00000 -0.02069 -0.01998 1.28252 A29 1.68418 0.00047 0.00000 -0.04847 -0.04857 1.63561 A30 2.04138 -0.00038 0.00000 -0.02925 -0.02922 2.01216 A31 2.40631 -0.00006 0.00000 0.02269 0.02229 2.42860 A32 0.77390 0.00184 0.00000 0.01058 0.01091 0.78481 A33 1.78276 -0.00319 0.00000 -0.00201 -0.00250 1.78026 A34 1.79843 0.00153 0.00000 0.01050 0.01074 1.80917 A35 2.09217 0.00164 0.00000 0.00514 0.00515 2.09732 A36 2.11162 -0.00060 0.00000 -0.00322 -0.00299 2.10863 A37 2.00039 -0.00068 0.00000 -0.00786 -0.00816 1.99223 A38 2.12300 -0.00364 0.00000 -0.00480 -0.00471 2.11829 A39 2.06224 0.00090 0.00000 -0.00032 -0.00038 2.06186 A40 2.07571 0.00260 0.00000 0.00419 0.00412 2.07983 A41 1.41894 -0.00180 0.00000 -0.02473 -0.02477 1.39417 A42 1.44059 -0.00051 0.00000 -0.02118 -0.02133 1.41926 D1 1.04096 -0.00179 0.00000 0.01208 0.01191 1.05287 D2 3.02262 -0.00103 0.00000 0.00998 0.00987 3.03249 D3 -0.56428 -0.00085 0.00000 -0.03585 -0.03605 -0.60033 D4 -1.86883 -0.00094 0.00000 0.02718 0.02708 -1.84175 D5 0.11283 -0.00019 0.00000 0.02507 0.02504 0.13786 D6 2.80911 0.00000 0.00000 -0.02075 -0.02088 2.78823 D7 0.00579 0.00036 0.00000 0.00809 0.00796 0.01375 D8 -2.90827 0.00070 0.00000 0.01218 0.01219 -2.89608 D9 2.91701 -0.00048 0.00000 -0.00685 -0.00704 2.90996 D10 0.00294 -0.00015 0.00000 -0.00276 -0.00281 0.00013 D11 -0.91374 -0.00189 0.00000 -0.05407 -0.05419 -0.96793 D12 -3.03303 -0.00202 0.00000 -0.04214 -0.04218 -3.07521 D13 1.22650 -0.00182 0.00000 -0.05255 -0.05265 1.17384 D14 -1.29218 -0.00265 0.00000 -0.00406 -0.00383 -1.29601 D15 -3.10874 0.00016 0.00000 -0.04350 -0.04352 3.13093 D16 1.05516 0.00002 0.00000 -0.03157 -0.03151 1.02365 D17 -0.96851 0.00023 0.00000 -0.04199 -0.04198 -1.01049 D18 2.79600 -0.00060 0.00000 0.00651 0.00685 2.80285 D19 1.32491 0.00179 0.00000 0.03295 0.03303 1.35794 D20 -2.23635 0.00137 0.00000 -0.00978 -0.00964 -2.24600 D21 0.03384 -0.00114 0.00000 0.05699 0.05696 0.09080 D22 -1.75833 -0.00119 0.00000 0.06253 0.06276 -1.69557 D23 1.83334 -0.00031 0.00000 0.03890 0.03906 1.87240 D24 1.81078 0.00006 0.00000 0.04089 0.04064 1.85141 D25 0.01860 0.00001 0.00000 0.04644 0.04644 0.06504 D26 -2.67291 0.00089 0.00000 0.02280 0.02274 -2.65017 D27 -1.78514 -0.00120 0.00000 0.04107 0.04089 -1.74425 D28 2.70587 -0.00125 0.00000 0.04661 0.04669 2.75256 D29 0.01435 -0.00037 0.00000 0.02298 0.02299 0.03734 D30 1.67140 0.00017 0.00000 0.01366 0.01376 1.68516 D31 -3.11493 0.00050 0.00000 -0.01658 -0.01674 -3.13168 D32 0.67004 0.00039 0.00000 -0.04313 -0.04265 0.62739 D33 2.15788 -0.00076 0.00000 0.01653 0.01621 2.17409 D34 0.86206 -0.00095 0.00000 -0.05753 -0.05748 0.80457 D35 3.04278 0.00014 0.00000 -0.04824 -0.04824 2.99454 D36 2.98819 -0.00079 0.00000 -0.06567 -0.06573 2.92245 D37 -1.11427 0.00030 0.00000 -0.05638 -0.05649 -1.17076 D38 -1.27719 -0.00079 0.00000 -0.05648 -0.05640 -1.33359 D39 0.90354 0.00029 0.00000 -0.04718 -0.04716 0.85638 D40 1.29872 -0.00188 0.00000 -0.01056 -0.01065 1.28806 D41 -2.80374 -0.00080 0.00000 -0.00127 -0.00141 -2.80515 D42 -1.66016 -0.00152 0.00000 0.00725 0.00736 -1.65281 D43 3.09335 -0.00020 0.00000 -0.01939 -0.01898 3.07437 D44 -0.73481 0.00068 0.00000 -0.05497 -0.05539 -0.79020 D45 -2.14060 -0.00104 0.00000 0.01546 0.01543 -2.12518 D46 -1.02910 0.00108 0.00000 0.01674 0.01690 -1.01220 D47 1.88326 0.00052 0.00000 0.01204 0.01204 1.89530 D48 -3.00033 0.00067 0.00000 0.00263 0.00277 -2.99755 D49 -0.08796 0.00011 0.00000 -0.00208 -0.00208 -0.09005 D50 0.58015 -0.00012 0.00000 0.02017 0.02029 0.60044 D51 -2.79067 -0.00068 0.00000 0.01547 0.01544 -2.77524 D52 -1.32878 0.00083 0.00000 0.00013 0.00025 -1.32853 D53 2.23012 -0.00047 0.00000 0.01380 0.01371 2.24383 Item Value Threshold Converged? Maximum Force 0.024128 0.000450 NO RMS Force 0.002905 0.000300 NO Maximum Displacement 0.110508 0.001800 NO RMS Displacement 0.026880 0.001200 NO Predicted change in Energy=-2.535631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089564 -0.045740 0.278276 2 6 0 0.033119 0.101401 1.637752 3 6 0 2.157057 0.028177 2.182811 4 6 0 2.695486 -1.151364 1.685594 5 6 0 1.137388 -2.201485 0.455726 6 6 0 0.645220 -1.186062 -0.304323 7 1 0 -0.084495 0.811428 -0.345367 8 1 0 -0.305708 1.027474 2.064294 9 1 0 1.896848 0.082401 3.223489 10 1 0 2.783036 -2.000011 2.337271 11 1 0 0.875780 -1.157991 -1.353665 12 1 0 1.678300 -3.007164 -0.004719 13 1 0 3.356891 -1.132721 0.844532 14 1 0 2.380568 0.956403 1.697500 15 1 0 0.683400 -2.456693 1.387949 16 1 0 -0.121830 -0.750461 2.276072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368580 0.000000 3 C 2.811982 2.193983 0.000000 4 C 3.161294 2.942772 1.388686 0.000000 5 C 2.403468 2.814228 2.998990 2.245663 0.000000 6 C 1.395890 2.409125 3.153706 2.857370 1.360510 7 H 1.074227 2.109676 3.468389 3.963036 3.348491 8 H 2.120823 1.074408 2.660423 3.727991 3.885382 9 H 3.457885 2.447122 1.074086 2.127233 3.667891 10 H 3.913237 3.530907 2.128204 1.073569 2.507781 11 H 2.125669 3.353315 3.944024 3.542382 2.105044 12 H 3.372565 3.881689 3.771974 2.708472 1.074111 13 H 3.489641 3.633141 2.139690 1.070135 2.493917 14 H 2.875272 2.499022 1.071021 2.131196 3.613828 15 H 2.719689 2.651247 2.996339 2.416809 1.067837 16 H 2.128969 1.075700 2.410042 2.906313 2.646651 6 7 8 9 10 6 C 0.000000 7 H 2.127002 0.000000 8 H 3.378513 2.429419 0.000000 9 H 3.952344 4.146556 2.662357 0.000000 10 H 3.494394 4.829438 4.333650 2.430463 0.000000 11 H 1.074739 2.411930 4.225472 4.850926 4.239060 12 H 2.115048 4.219613 4.949283 4.473757 2.778438 13 H 2.945483 4.127798 4.423674 3.044287 1.819277 14 H 3.407181 3.204818 2.712134 1.823871 3.051503 15 H 2.116541 3.778182 3.684453 3.359860 2.349094 16 H 2.727005 3.051694 1.799920 2.380402 3.162810 11 12 13 14 15 11 H 0.000000 12 H 2.425516 0.000000 13 H 3.314909 2.655642 0.000000 14 H 4.005578 4.370422 2.458699 0.000000 15 H 3.039750 1.797879 3.032450 3.824320 0.000000 16 H 3.786330 3.679019 3.781128 3.083849 2.085278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.241973 0.779330 -0.282863 2 6 0 -0.325605 1.413426 0.511621 3 6 0 1.564933 0.611864 -0.260989 4 6 0 1.509904 -0.774332 -0.198682 5 6 0 -0.541989 -1.392203 0.472863 6 6 0 -1.340913 -0.612870 -0.305177 7 1 0 -1.731427 1.337145 -1.059549 8 1 0 -0.197314 2.477718 0.439673 9 1 0 2.106707 1.144962 0.497922 10 1 0 1.957715 -1.276903 0.637641 11 1 0 -1.903327 -1.068317 -1.099735 12 1 0 -0.539853 -2.458812 0.346152 13 1 0 1.399341 -1.352826 -1.092164 14 1 0 1.461358 1.102387 -1.207428 15 1 0 -0.238741 -1.067044 1.443733 16 1 0 -0.060596 1.010402 1.473117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495497 3.5950205 2.3472976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2700097223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602492452 A.U. after 13 cycles Convg = 0.2521D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702310 0.000212220 -0.001439120 2 6 -0.005046214 -0.001278740 0.003593581 3 6 0.004256715 -0.014741069 -0.005372943 4 6 -0.007369312 0.010434480 0.004569369 5 6 0.002814638 -0.007873261 0.001954929 6 6 -0.001516984 0.006976086 -0.004041892 7 1 -0.000483215 0.000008992 -0.000121095 8 1 0.001286918 0.001096647 -0.000570638 9 1 -0.000093530 0.001814623 -0.000700397 10 1 0.001829053 -0.000112823 -0.000588048 11 1 0.000204183 0.000036428 0.000129147 12 1 0.000599824 0.000199351 -0.000432249 13 1 -0.000075430 -0.000140413 -0.000003706 14 1 -0.000202746 0.000416715 0.001661226 15 1 0.000378731 0.000795106 0.003283878 16 1 0.002715057 0.002155658 -0.001922041 ------------------------------------------------------------------- Cartesian Forces: Max 0.014741069 RMS 0.003746824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009768564 RMS 0.001391737 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 13 14 15 16 Eigenvalues --- -0.06785 -0.00260 0.00442 0.00708 0.01104 Eigenvalues --- 0.01152 0.01705 0.01756 0.01827 0.02019 Eigenvalues --- 0.02059 0.02235 0.02455 0.02735 0.03247 Eigenvalues --- 0.03323 0.03963 0.04144 0.04853 0.05443 Eigenvalues --- 0.05765 0.06396 0.07029 0.08137 0.11461 Eigenvalues --- 0.12345 0.12918 0.15445 0.19784 0.24040 Eigenvalues --- 0.27623 0.28636 0.29714 0.29822 0.30833 Eigenvalues --- 0.30954 0.35551 0.35671 0.40845 0.40989 Eigenvalues --- 0.41724 0.559301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13905 0.12676 0.00085 0.50292 0.00138 R6 R7 R8 R9 R10 1 -0.02902 -0.19008 -0.00078 -0.00210 0.02953 R11 R12 R13 R14 R15 1 0.12250 0.51290 -0.00002 -0.00152 0.11234 R16 R17 R18 R19 R20 1 0.02081 -0.15073 0.00133 -0.03058 0.00096 A1 A2 A3 A4 A5 1 0.02711 0.00455 -0.02767 0.04860 0.02124 A6 A7 A8 A9 A10 1 0.01350 -0.01198 0.02253 -0.01480 -0.01882 A11 A12 A13 A14 A15 1 -0.07381 -0.03770 0.01962 0.04736 -0.02227 A16 A17 A18 A19 A20 1 -0.00245 -0.01208 -0.05773 -0.10002 -0.01035 A21 A22 A23 A24 A25 1 0.00175 0.01696 0.04347 -0.02770 -0.07384 A26 A27 A28 A29 A30 1 -0.03344 -0.02207 -0.01544 -0.01239 -0.10362 A31 A32 A33 A34 A35 1 -0.06263 -0.01023 0.03858 0.00442 0.02355 A36 A37 A38 A39 A40 1 0.00450 0.02622 0.02233 -0.02583 0.00745 A41 A42 D1 D2 D3 1 0.15519 0.13844 -0.03903 -0.00893 0.13093 D4 D5 D6 D7 D8 1 -0.05370 -0.02360 0.11626 -0.00148 -0.02167 D9 D10 D11 D12 D13 1 0.01746 -0.00274 0.04924 0.03850 0.06475 D14 D15 D16 D17 D18 1 0.05176 0.00919 -0.00155 0.02470 0.01171 D19 D20 D21 D22 D23 1 -0.00807 0.12341 -0.00303 0.02211 -0.07372 D24 D25 D26 D27 D28 1 -0.02667 -0.00152 -0.09735 0.07587 0.10101 D29 D30 D31 D32 D33 1 0.00518 -0.11073 -0.14094 0.01111 -0.11400 D34 D35 D36 D37 D38 1 -0.05618 -0.01060 -0.04887 -0.00329 -0.07325 D39 D40 D41 D42 D43 1 -0.02767 -0.05102 -0.00544 0.10726 0.13459 D44 D45 D46 D47 D48 1 -0.02208 0.11912 0.04645 0.06257 0.00130 D49 D50 D51 D52 D53 1 0.01742 -0.14298 -0.12686 0.01476 -0.12117 RFO step: Lambda0=3.014046144D-05 Lambda=-2.90281556D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.125 Iteration 1 RMS(Cart)= 0.02824590 RMS(Int)= 0.00057464 Iteration 2 RMS(Cart)= 0.00055939 RMS(Int)= 0.00028299 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58624 0.00187 0.00000 -0.01544 -0.01538 2.57086 R2 2.63785 -0.00016 0.00000 0.00010 0.00030 2.63815 R3 2.03000 0.00016 0.00000 0.00027 0.00027 2.03027 R4 4.14603 0.00187 0.00000 0.00810 0.00831 4.15434 R5 2.03034 0.00031 0.00000 -0.00041 -0.00041 2.02992 R6 2.03278 -0.00141 0.00000 -0.00070 -0.00060 2.03218 R7 2.62424 -0.00977 0.00000 0.00179 0.00224 2.62648 R8 2.02973 -0.00056 0.00000 -0.00001 -0.00001 2.02972 R9 2.02394 -0.00043 0.00000 -0.00053 -0.00053 2.02341 R10 5.66226 -0.00251 0.00000 -0.07393 -0.07459 5.58767 R11 4.55432 -0.00035 0.00000 -0.00048 -0.00019 4.55413 R12 4.24369 0.00010 0.00000 -0.00652 -0.00639 4.23729 R13 2.02875 -0.00012 0.00000 -0.00029 -0.00029 2.02846 R14 2.02226 -0.00005 0.00000 -0.00005 -0.00005 2.02221 R15 4.56711 0.00097 0.00000 -0.02560 -0.02525 4.54186 R16 5.49214 -0.00169 0.00000 0.05678 0.05614 5.54827 R17 2.57099 0.00738 0.00000 0.01428 0.01442 2.58542 R18 2.02977 0.00034 0.00000 -0.00011 -0.00011 2.02967 R19 2.01792 0.00204 0.00000 -0.00299 -0.00276 2.01516 R20 2.03096 -0.00008 0.00000 -0.00042 -0.00042 2.03054 A1 2.11629 0.00029 0.00000 0.00381 0.00374 2.12003 A2 2.07626 -0.00011 0.00000 0.00023 0.00026 2.07652 A3 2.06467 -0.00025 0.00000 -0.00263 -0.00263 2.06204 A4 1.77549 -0.00133 0.00000 0.01382 0.01346 1.78895 A5 2.09444 -0.00064 0.00000 -0.00002 0.00000 2.09444 A6 2.10627 0.00091 0.00000 -0.00286 -0.00251 2.10376 A7 1.80846 0.00096 0.00000 0.00080 0.00101 1.80947 A8 1.98403 0.00037 0.00000 -0.00274 -0.00314 1.98089 A9 1.89098 0.00181 0.00000 0.00421 0.00327 1.89426 A10 1.57529 -0.00075 0.00000 0.00911 0.00936 1.58465 A11 1.63136 -0.00068 0.00000 -0.01599 -0.01532 1.61605 A12 1.03055 0.00141 0.00000 0.00792 0.00829 1.03885 A13 2.07570 0.00079 0.00000 -0.00096 -0.00089 2.07481 A14 2.08632 -0.00008 0.00000 0.00218 0.00201 2.08833 A15 2.03291 -0.00097 0.00000 -0.00010 0.00004 2.03294 A16 1.75152 0.00011 0.00000 -0.04070 -0.04071 1.71082 A17 1.31785 -0.00028 0.00000 -0.01172 -0.01125 1.30660 A18 2.34783 0.00072 0.00000 0.03384 0.03361 2.38144 A19 2.08849 -0.00102 0.00000 -0.02005 -0.02010 2.06839 A20 0.76307 0.00129 0.00000 0.00676 0.00739 0.77045 A21 1.90104 0.00158 0.00000 -0.00063 -0.00153 1.89951 A22 2.07798 0.00038 0.00000 0.00190 0.00202 2.07999 A23 2.10162 -0.00013 0.00000 -0.00465 -0.00496 2.09666 A24 1.59017 -0.00046 0.00000 -0.00662 -0.00640 1.58377 A25 1.57734 -0.00062 0.00000 0.01834 0.01910 1.59644 A26 1.05088 0.00120 0.00000 -0.00882 -0.00847 1.04241 A27 2.02690 -0.00052 0.00000 -0.00188 -0.00174 2.02515 A28 1.28252 -0.00046 0.00000 0.01199 0.01260 1.29512 A29 1.63561 0.00090 0.00000 0.04494 0.04484 1.68044 A30 2.01216 -0.00022 0.00000 0.02777 0.02786 2.04002 A31 2.42860 -0.00016 0.00000 -0.02766 -0.02810 2.40050 A32 0.78481 0.00113 0.00000 -0.00936 -0.00882 0.77600 A33 1.78026 -0.00181 0.00000 -0.00426 -0.00462 1.77564 A34 1.80917 0.00094 0.00000 0.00324 0.00344 1.81261 A35 2.09732 0.00026 0.00000 0.00522 0.00528 2.10260 A36 2.10863 -0.00011 0.00000 0.00079 0.00108 2.10971 A37 1.99223 0.00024 0.00000 -0.00163 -0.00200 1.99023 A38 2.11829 -0.00048 0.00000 -0.00456 -0.00454 2.11375 A39 2.06186 0.00028 0.00000 0.00245 0.00241 2.06427 A40 2.07983 0.00016 0.00000 0.00174 0.00173 2.08156 A41 1.39417 -0.00095 0.00000 0.03225 0.03205 1.42623 A42 1.41926 0.00001 0.00000 -0.01837 -0.01868 1.40058 D1 1.05287 -0.00126 0.00000 -0.00587 -0.00610 1.04677 D2 3.03249 -0.00132 0.00000 0.00505 0.00493 3.03741 D3 -0.60033 0.00025 0.00000 -0.00881 -0.00891 -0.60925 D4 -1.84175 -0.00087 0.00000 -0.01209 -0.01221 -1.85396 D5 0.13786 -0.00093 0.00000 -0.00117 -0.00118 0.13669 D6 2.78823 0.00064 0.00000 -0.01503 -0.01502 2.77321 D7 0.01375 0.00014 0.00000 -0.01316 -0.01317 0.00059 D8 -2.89608 0.00032 0.00000 -0.01161 -0.01150 -2.90758 D9 2.90996 -0.00023 0.00000 -0.00660 -0.00672 2.90324 D10 0.00013 -0.00005 0.00000 -0.00505 -0.00505 -0.00492 D11 -0.96793 -0.00038 0.00000 0.05951 0.05967 -0.90825 D12 -3.07521 -0.00130 0.00000 0.05615 0.05626 -3.01895 D13 1.17384 -0.00025 0.00000 0.05617 0.05619 1.23003 D14 -1.29601 -0.00088 0.00000 0.00189 0.00227 -1.29374 D15 3.13093 0.00051 0.00000 0.05309 0.05317 -3.09908 D16 1.02365 -0.00040 0.00000 0.04972 0.04976 1.07341 D17 -1.01049 0.00064 0.00000 0.04975 0.04969 -0.96080 D18 2.80285 0.00001 0.00000 -0.00454 -0.00423 2.79861 D19 1.35794 -0.00015 0.00000 0.00531 0.00526 1.36320 D20 -2.24600 0.00106 0.00000 -0.00701 -0.00692 -2.25292 D21 0.09080 -0.00023 0.00000 -0.06850 -0.06852 0.02228 D22 -1.69557 -0.00085 0.00000 -0.06080 -0.06056 -1.75613 D23 1.87240 0.00001 0.00000 -0.04814 -0.04798 1.82441 D24 1.85141 0.00034 0.00000 -0.05511 -0.05537 1.79605 D25 0.06504 -0.00029 0.00000 -0.04741 -0.04741 0.01763 D26 -2.65017 0.00057 0.00000 -0.03476 -0.03483 -2.68501 D27 -1.74425 -0.00056 0.00000 -0.05241 -0.05255 -1.79681 D28 2.75256 -0.00119 0.00000 -0.04471 -0.04460 2.70797 D29 0.03734 -0.00033 0.00000 -0.03205 -0.03202 0.00533 D30 1.68516 0.00045 0.00000 -0.02413 -0.02405 1.66111 D31 -3.13168 -0.00016 0.00000 0.01400 0.01364 -3.11804 D32 0.62739 0.00054 0.00000 0.03627 0.03677 0.66415 D33 2.17409 -0.00073 0.00000 -0.02848 -0.02835 2.14574 D34 0.80457 -0.00007 0.00000 0.05706 0.05698 0.86155 D35 2.99454 -0.00019 0.00000 0.06238 0.06229 3.05683 D36 2.92245 0.00051 0.00000 0.05624 0.05619 2.97864 D37 -1.17076 0.00039 0.00000 0.06156 0.06149 -1.10927 D38 -1.33359 -0.00004 0.00000 0.05470 0.05477 -1.27882 D39 0.85638 -0.00015 0.00000 0.06003 0.06008 0.91646 D40 1.28806 -0.00077 0.00000 0.00052 0.00035 1.28841 D41 -2.80515 -0.00088 0.00000 0.00584 0.00565 -2.79950 D42 -1.65281 -0.00089 0.00000 -0.01682 -0.01681 -1.66961 D43 3.07437 0.00006 0.00000 0.01723 0.01759 3.09195 D44 -0.79020 0.00038 0.00000 0.05621 0.05545 -0.73476 D45 -2.12518 -0.00101 0.00000 -0.02243 -0.02249 -2.14766 D46 -1.01220 0.00046 0.00000 -0.00301 -0.00281 -1.01502 D47 1.89530 0.00029 0.00000 -0.00449 -0.00443 1.89088 D48 -2.99755 0.00047 0.00000 -0.00653 -0.00633 -3.00389 D49 -0.09005 0.00030 0.00000 -0.00800 -0.00795 -0.09799 D50 0.60044 -0.00059 0.00000 -0.01723 -0.01709 0.58336 D51 -2.77524 -0.00076 0.00000 -0.01871 -0.01870 -2.79394 D52 -1.32853 0.00033 0.00000 0.00706 0.00723 -1.32130 D53 2.24383 -0.00068 0.00000 -0.00469 -0.00462 2.23921 Item Value Threshold Converged? Maximum Force 0.009769 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.122605 0.001800 NO RMS Displacement 0.028230 0.001200 NO Predicted change in Energy=-4.666171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095528 -0.043809 0.270413 2 6 0 0.035682 0.115144 1.620212 3 6 0 2.152167 0.012313 2.205704 4 6 0 2.704503 -1.142786 1.664950 5 6 0 1.132385 -2.206875 0.471644 6 6 0 0.639067 -1.193986 -0.304571 7 1 0 -0.071429 0.808559 -0.361939 8 1 0 -0.298117 1.047197 2.037027 9 1 0 1.880545 0.020109 3.244843 10 1 0 2.832080 -2.004819 2.291722 11 1 0 0.863282 -1.180528 -1.355347 12 1 0 1.660856 -3.027967 0.024298 13 1 0 3.349174 -1.082004 0.812990 14 1 0 2.371257 0.962025 1.762380 15 1 0 0.693795 -2.435767 1.416318 16 1 0 -0.140149 -0.729214 2.262547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360442 0.000000 3 C 2.824582 2.198382 0.000000 4 C 3.155826 2.950762 1.389872 0.000000 5 C 2.407160 2.813136 2.995282 2.242280 0.000000 6 C 1.396047 2.404721 3.169560 2.854410 1.368143 7 H 1.074372 2.102670 3.488722 3.952445 3.352144 8 H 2.113333 1.074188 2.665208 3.734996 3.884038 9 H 3.469525 2.460077 1.074081 2.127744 3.634534 10 H 3.926827 3.572816 2.130376 1.073415 2.498495 11 H 2.127128 3.349274 3.970538 3.537472 2.112746 12 H 3.378761 3.881659 3.774019 2.708291 1.074054 13 H 3.458100 3.614415 2.137757 1.070108 2.509184 14 H 2.901140 2.488440 1.070743 2.133255 3.639057 15 H 2.718913 2.642316 2.956869 2.403447 1.066378 16 H 2.119887 1.075384 2.409939 2.936019 2.647671 6 7 8 9 10 6 C 0.000000 7 H 2.125625 0.000000 8 H 3.374062 2.421441 0.000000 9 H 3.951409 4.176211 2.694494 0.000000 10 H 3.493922 4.836050 4.379248 2.431912 0.000000 11 H 1.074516 2.411848 4.221352 4.861903 4.225722 12 H 2.125016 4.227164 4.949305 4.439701 2.749511 13 H 2.933626 4.081080 4.397101 3.047201 1.818136 14 H 3.452703 3.240833 2.684818 1.823651 3.048726 15 H 2.122846 3.778018 3.674263 3.283779 2.350385 16 H 2.722735 3.042597 1.797623 2.368458 3.234528 11 12 13 14 15 11 H 0.000000 12 H 2.439789 0.000000 13 H 3.300159 2.694294 0.000000 14 H 4.072437 4.409721 2.456770 0.000000 15 H 3.047372 1.795446 3.041005 3.805079 0.000000 16 H 3.781496 3.679354 3.794871 3.068814 2.079396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.249990 0.765446 -0.288511 2 6 0 -0.347432 1.413282 0.496665 3 6 0 1.570599 0.625613 -0.233829 4 6 0 1.510305 -0.762919 -0.224417 5 6 0 -0.521000 -1.394469 0.484640 6 6 0 -1.339939 -0.627666 -0.298410 7 1 0 -1.746456 1.310928 -1.069693 8 1 0 -0.231929 2.478187 0.415936 9 1 0 2.095216 1.127416 0.557765 10 1 0 1.973932 -1.301366 0.580160 11 1 0 -1.905136 -1.095655 -1.083344 12 1 0 -0.509854 -2.463163 0.378053 13 1 0 1.388092 -1.301490 -1.141006 14 1 0 1.489214 1.153108 -1.162061 15 1 0 -0.198648 -1.050035 1.440996 16 1 0 -0.089695 1.026350 1.466359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4530833 3.5871788 2.3420869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1939155313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602581967 A.U. after 12 cycles Convg = 0.5483D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566545 -0.000245835 -0.009812609 2 6 -0.006954044 -0.000823150 0.011720276 3 6 0.004678365 -0.015158132 -0.006619029 4 6 -0.007261713 0.011481715 0.005750955 5 6 0.001289306 -0.001530903 -0.002369399 6 6 0.001345704 0.000708094 0.000819642 7 1 -0.000298769 0.000038679 -0.000293559 8 1 0.001623087 0.001359004 -0.000301292 9 1 0.000281565 0.001947732 -0.000530898 10 1 0.000990402 -0.000304452 -0.000710589 11 1 0.000168284 -0.000302047 0.000186016 12 1 0.000648945 0.000616427 -0.001104758 13 1 0.000033421 -0.000364819 -0.000141818 14 1 -0.000374486 0.000350584 0.001272969 15 1 -0.000941133 0.000431508 0.003541783 16 1 0.003204522 0.001795595 -0.001407690 ------------------------------------------------------------------- Cartesian Forces: Max 0.015158132 RMS 0.004219739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010658916 RMS 0.001567098 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 Eigenvalues --- -0.06837 -0.00886 0.00262 0.00727 0.00849 Eigenvalues --- 0.01127 0.01600 0.01714 0.01806 0.01984 Eigenvalues --- 0.02048 0.02291 0.02429 0.02721 0.03248 Eigenvalues --- 0.03352 0.03962 0.04145 0.04867 0.05454 Eigenvalues --- 0.05829 0.06427 0.07056 0.08162 0.11476 Eigenvalues --- 0.12394 0.12930 0.15516 0.20331 0.27576 Eigenvalues --- 0.27690 0.28646 0.29773 0.29856 0.30844 Eigenvalues --- 0.32338 0.35571 0.35682 0.40928 0.41002 Eigenvalues --- 0.45163 0.559561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12773 0.12557 0.00085 0.49568 0.00195 R6 R7 R8 R9 R10 1 -0.02760 -0.19812 -0.00078 -0.00188 0.03127 R11 R12 R13 R14 R15 1 0.14181 0.52322 -0.00005 -0.00129 0.11741 R16 R17 R18 R19 R20 1 0.04240 -0.15455 0.00148 -0.02645 0.00110 A1 A2 A3 A4 A5 1 0.02267 0.00612 -0.02575 0.04647 0.02062 A6 A7 A8 A9 A10 1 0.01251 -0.01052 0.01937 -0.01097 -0.02232 A11 A12 A13 A14 A15 1 -0.07103 -0.03662 0.01948 0.04429 -0.02062 A16 A17 A18 A19 A20 1 -0.00543 -0.01522 -0.05807 -0.10022 -0.00760 A21 A22 A23 A24 A25 1 0.00068 0.01585 0.04547 -0.02980 -0.07538 A26 A27 A28 A29 A30 1 -0.03323 -0.01980 -0.01857 -0.01300 -0.10540 A31 A32 A33 A34 A35 1 -0.06101 -0.00856 0.03831 0.00797 0.02233 A36 A37 A38 A39 A40 1 0.00725 0.02279 0.02681 -0.02813 0.00506 A41 A42 D1 D2 D3 1 0.15641 0.12483 -0.03731 -0.00625 0.11792 D4 D5 D6 D7 D8 1 -0.04835 -0.01728 0.10689 -0.00332 -0.02202 D9 D10 D11 D12 D13 1 0.01180 -0.00690 0.05427 0.04458 0.06923 D14 D15 D16 D17 D18 1 0.05435 0.01458 0.00489 0.02954 0.01466 D19 D20 D21 D22 D23 1 0.00281 0.11997 -0.00273 0.02629 -0.07470 D24 D25 D26 D27 D28 1 -0.02823 0.00079 -0.10019 0.07178 0.10080 D29 D30 D31 D32 D33 1 -0.00018 -0.10964 -0.13921 0.01227 -0.11517 D34 D35 D36 D37 D38 1 -0.05099 -0.00519 -0.04586 -0.00006 -0.06875 D39 D40 D41 D42 D43 1 -0.02295 -0.05015 -0.00435 0.10527 0.13697 D44 D45 D46 D47 D48 1 -0.02135 0.11728 0.05035 0.06492 0.00119 D49 D50 D51 D52 D53 1 0.01577 -0.14154 -0.12697 0.01837 -0.11601 RFO step: Lambda0=3.577018513D-05 Lambda=-8.85989048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02077230 RMS(Int)= 0.00074401 Iteration 2 RMS(Cart)= 0.00054537 RMS(Int)= 0.00039676 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00039676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57086 0.00899 0.00000 -0.03402 -0.03385 2.53702 R2 2.63815 -0.00010 0.00000 0.00419 0.00424 2.64238 R3 2.03027 0.00025 0.00000 0.00004 0.00004 2.03031 R4 4.15434 0.00145 0.00000 0.05025 0.05001 4.20435 R5 2.02992 0.00056 0.00000 -0.00177 -0.00177 2.02815 R6 2.03218 -0.00187 0.00000 -0.01066 -0.00952 2.02266 R7 2.62648 -0.01066 0.00000 0.01477 0.01443 2.64090 R8 2.02972 -0.00057 0.00000 -0.00072 -0.00072 2.02900 R9 2.02341 -0.00029 0.00000 -0.00116 -0.00116 2.02225 R10 5.58767 -0.00253 0.00000 -0.00142 -0.00161 5.58606 R11 4.55413 0.00009 0.00000 -0.10875 -0.10889 4.44524 R12 4.23729 0.00021 0.00000 -0.05352 -0.05334 4.18396 R13 2.02846 -0.00005 0.00000 0.00099 0.00099 2.02945 R14 2.02221 0.00011 0.00000 0.00045 0.00045 2.02266 R15 4.54186 0.00109 0.00000 -0.02976 -0.02955 4.51231 R16 5.54827 -0.00191 0.00000 -0.14685 -0.14690 5.40137 R17 2.58542 0.00019 0.00000 0.01567 0.01554 2.60096 R18 2.02967 0.00031 0.00000 -0.00066 -0.00066 2.02901 R19 2.01516 0.00341 0.00000 -0.00415 -0.00434 2.01082 R20 2.03054 -0.00015 0.00000 -0.00073 -0.00073 2.02981 A1 2.12003 -0.00135 0.00000 0.00346 0.00317 2.12320 A2 2.07652 0.00085 0.00000 0.00179 0.00176 2.07828 A3 2.06204 0.00039 0.00000 0.00064 0.00059 2.06263 A4 1.78895 -0.00248 0.00000 -0.00459 -0.00438 1.78457 A5 2.09444 0.00019 0.00000 0.01146 0.01095 2.10539 A6 2.10376 0.00037 0.00000 0.00960 0.00768 2.11144 A7 1.80947 0.00096 0.00000 -0.00241 -0.00273 1.80674 A8 1.98089 0.00037 0.00000 0.01942 0.01779 1.99868 A9 1.89426 0.00185 0.00000 -0.01335 -0.01374 1.88052 A10 1.58465 -0.00103 0.00000 0.00426 0.00415 1.58880 A11 1.61605 -0.00038 0.00000 -0.00839 -0.00781 1.60824 A12 1.03885 0.00121 0.00000 -0.00875 -0.00930 1.02955 A13 2.07481 0.00094 0.00000 0.00776 0.00778 2.08259 A14 2.08833 -0.00032 0.00000 0.00839 0.00823 2.09657 A15 2.03294 -0.00091 0.00000 -0.00905 -0.00905 2.02389 A16 1.71082 0.00032 0.00000 0.02061 0.02040 1.73121 A17 1.30660 -0.00040 0.00000 0.01329 0.01410 1.32070 A18 2.38144 0.00046 0.00000 -0.01992 -0.01979 2.36165 A19 2.06839 -0.00086 0.00000 0.00204 0.00137 2.06976 A20 0.77045 0.00131 0.00000 -0.01739 -0.01737 0.75308 A21 1.89951 0.00181 0.00000 0.00621 0.00606 1.90556 A22 2.07999 0.00028 0.00000 -0.00257 -0.00312 2.07687 A23 2.09666 -0.00005 0.00000 -0.00657 -0.00624 2.09041 A24 1.58377 -0.00037 0.00000 0.02386 0.02395 1.60772 A25 1.59644 -0.00110 0.00000 -0.00049 -0.00050 1.59594 A26 1.04241 0.00162 0.00000 0.00560 0.00565 1.04806 A27 2.02515 -0.00044 0.00000 -0.00334 -0.00358 2.02158 A28 1.29512 -0.00060 0.00000 0.02091 0.02097 1.31610 A29 1.68044 0.00048 0.00000 0.00269 0.00318 1.68362 A30 2.04002 -0.00041 0.00000 0.00182 0.00169 2.04171 A31 2.40050 0.00004 0.00000 0.01251 0.01211 2.41261 A32 0.77600 0.00120 0.00000 -0.00083 -0.00041 0.77559 A33 1.77564 -0.00121 0.00000 0.01222 0.01250 1.78814 A34 1.81261 0.00102 0.00000 -0.02151 -0.02167 1.79094 A35 2.10260 -0.00072 0.00000 -0.00140 -0.00119 2.10140 A36 2.10971 0.00056 0.00000 -0.01187 -0.01205 2.09767 A37 1.99023 0.00042 0.00000 0.01266 0.01260 2.00283 A38 2.11375 0.00123 0.00000 -0.00766 -0.00814 2.10561 A39 2.06427 -0.00029 0.00000 0.00386 0.00412 2.06840 A40 2.08156 -0.00097 0.00000 0.00396 0.00419 2.08575 A41 1.42623 -0.00118 0.00000 -0.01213 -0.01218 1.41404 A42 1.40058 -0.00034 0.00000 0.08519 0.08560 1.48618 D1 1.04677 -0.00115 0.00000 -0.00827 -0.00798 1.03879 D2 3.03741 -0.00166 0.00000 -0.00892 -0.00917 3.02824 D3 -0.60925 0.00054 0.00000 0.08807 0.08781 -0.52144 D4 -1.85396 -0.00069 0.00000 -0.03676 -0.03642 -1.89038 D5 0.13669 -0.00119 0.00000 -0.03741 -0.03762 0.09907 D6 2.77321 0.00100 0.00000 0.05958 0.05936 2.83257 D7 0.00059 0.00004 0.00000 0.00615 0.00620 0.00679 D8 -2.90758 0.00029 0.00000 0.00477 0.00475 -2.90283 D9 2.90324 -0.00036 0.00000 0.03456 0.03455 2.93779 D10 -0.00492 -0.00011 0.00000 0.03318 0.03310 0.02818 D11 -0.90825 0.00009 0.00000 -0.02111 -0.02161 -0.92986 D12 -3.01895 -0.00091 0.00000 -0.02827 -0.02862 -3.04757 D13 1.23003 0.00007 0.00000 -0.01913 -0.01948 1.21055 D14 -1.29374 -0.00003 0.00000 -0.00615 -0.00654 -1.30028 D15 -3.09908 0.00058 0.00000 -0.03080 -0.03066 -3.12975 D16 1.07341 -0.00042 0.00000 -0.03796 -0.03768 1.03573 D17 -0.96080 0.00056 0.00000 -0.02881 -0.02854 -0.98933 D18 2.79861 0.00047 0.00000 -0.01584 -0.01560 2.78302 D19 1.36320 -0.00102 0.00000 -0.05723 -0.05842 1.30477 D20 -2.25292 0.00099 0.00000 0.03194 0.03136 -2.22156 D21 0.02228 0.00055 0.00000 0.01953 0.01979 0.04207 D22 -1.75613 -0.00028 0.00000 -0.01277 -0.01236 -1.76849 D23 1.82441 0.00037 0.00000 0.01992 0.02018 1.84460 D24 1.79605 0.00088 0.00000 0.01986 0.01965 1.81569 D25 0.01763 0.00005 0.00000 -0.01243 -0.01250 0.00513 D26 -2.68501 0.00070 0.00000 0.02025 0.02004 -2.66497 D27 -1.79681 -0.00005 0.00000 0.03489 0.03484 -1.76197 D28 2.70797 -0.00089 0.00000 0.00259 0.00269 2.71066 D29 0.00533 -0.00023 0.00000 0.03528 0.03523 0.04056 D30 1.66111 0.00109 0.00000 0.01513 0.01550 1.67662 D31 -3.11804 -0.00009 0.00000 0.00620 0.00620 -3.11183 D32 0.66415 0.00052 0.00000 0.01871 0.01878 0.68294 D33 2.14574 -0.00008 0.00000 0.02497 0.02434 2.17007 D34 0.86155 0.00046 0.00000 -0.01756 -0.01749 0.84406 D35 3.05683 -0.00045 0.00000 -0.02291 -0.02265 3.03418 D36 2.97864 0.00101 0.00000 -0.00924 -0.00937 2.96927 D37 -1.10927 0.00010 0.00000 -0.01459 -0.01453 -1.12380 D38 -1.27882 0.00052 0.00000 -0.01177 -0.01200 -1.29082 D39 0.91646 -0.00038 0.00000 -0.01712 -0.01716 0.89929 D40 1.28841 0.00033 0.00000 0.00194 0.00110 1.28952 D41 -2.79950 -0.00058 0.00000 -0.00340 -0.00406 -2.80355 D42 -1.66961 -0.00041 0.00000 0.02937 0.02929 -1.64032 D43 3.09195 0.00007 0.00000 0.00235 0.00253 3.09448 D44 -0.73476 0.00009 0.00000 0.01919 0.01971 -0.71505 D45 -2.14766 -0.00061 0.00000 0.03185 0.03170 -2.11597 D46 -1.01502 0.00053 0.00000 -0.01311 -0.01322 -1.02824 D47 1.89088 0.00037 0.00000 -0.01176 -0.01179 1.87909 D48 -3.00389 0.00048 0.00000 0.00566 0.00547 -2.99842 D49 -0.09799 0.00032 0.00000 0.00701 0.00690 -0.09109 D50 0.58336 -0.00031 0.00000 0.00413 0.00403 0.58739 D51 -2.79394 -0.00046 0.00000 0.00548 0.00547 -2.78847 D52 -1.32130 -0.00039 0.00000 -0.01628 -0.01641 -1.33772 D53 2.23921 -0.00085 0.00000 -0.01482 -0.01490 2.22432 Item Value Threshold Converged? Maximum Force 0.010659 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.129028 0.001800 NO RMS Displacement 0.020837 0.001200 NO Predicted change in Energy=-4.533767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084806 -0.037877 0.274228 2 6 0 0.017466 0.112896 1.606566 3 6 0 2.158668 0.009918 2.202046 4 6 0 2.692769 -1.166595 1.669530 5 6 0 1.137546 -2.197029 0.477251 6 6 0 0.643052 -1.180252 -0.307625 7 1 0 -0.113423 0.808140 -0.357662 8 1 0 -0.318173 1.037465 2.035969 9 1 0 1.891279 0.042701 3.241404 10 1 0 2.820636 -2.017682 2.311908 11 1 0 0.876442 -1.159837 -1.355892 12 1 0 1.681769 -3.009751 0.034362 13 1 0 3.347190 -1.118086 0.823940 14 1 0 2.373148 0.952765 1.743557 15 1 0 0.679320 -2.423792 1.410457 16 1 0 -0.071870 -0.735389 2.253154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342532 0.000000 3 C 2.831903 2.224848 0.000000 4 C 3.165808 2.966194 1.397505 0.000000 5 C 2.410689 2.804583 2.981313 2.214055 0.000000 6 C 1.398289 2.393265 3.164182 2.847923 1.376369 7 H 1.074395 2.087747 3.514493 3.985448 3.360513 8 H 2.102970 1.073251 2.686666 3.749390 3.874361 9 H 3.474762 2.487729 1.073702 2.139058 3.636625 10 H 3.944177 3.590910 2.135752 1.073941 2.496182 11 H 2.131378 3.336743 3.958707 3.528778 2.122347 12 H 3.382286 3.872035 3.747625 2.663291 1.073706 13 H 3.480256 3.635228 2.141064 1.070347 2.483312 14 H 2.894272 2.504673 1.070128 2.144604 3.612679 15 H 2.708700 2.628935 2.956016 2.387811 1.064080 16 H 2.104095 1.070347 2.352317 2.858284 2.598636 6 7 8 9 10 6 C 0.000000 7 H 2.128018 0.000000 8 H 3.366697 2.413293 0.000000 9 H 3.955918 4.190227 2.706346 0.000000 10 H 3.507865 4.870377 4.388871 2.443940 0.000000 11 H 1.074129 2.418518 4.214257 4.859128 4.238933 12 H 2.131421 4.237061 4.938234 4.432434 2.732844 13 H 2.932007 4.133082 4.421572 3.051432 1.816751 14 H 3.427877 3.258692 2.708485 1.817680 3.057258 15 H 2.121205 3.768298 3.656030 3.302242 2.358554 16 H 2.695664 3.033243 1.803010 2.331527 3.164541 11 12 13 14 15 11 H 0.000000 12 H 2.450212 0.000000 13 H 3.295149 2.641109 0.000000 14 H 4.038540 4.370456 2.466349 0.000000 15 H 3.047807 1.800525 3.027607 3.792249 0.000000 16 H 3.755618 3.629188 3.725464 3.014576 2.031042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.302169 -0.690861 -0.277911 2 6 0 0.457415 -1.386296 0.500005 3 6 0 -1.529417 -0.720892 -0.248114 4 6 0 -1.552607 0.675925 -0.210884 5 6 0 0.414992 1.417909 0.481975 6 6 0 1.293633 0.707165 -0.303661 7 1 0 1.860801 -1.208878 -1.035481 8 1 0 0.405908 -2.456111 0.431377 9 1 0 -2.027743 -1.275844 0.524243 10 1 0 -2.065968 1.166783 0.594638 11 1 0 1.822419 1.208658 -1.092738 12 1 0 0.319146 2.480914 0.365025 13 1 0 -1.472516 1.233258 -1.121164 14 1 0 -1.394650 -1.231182 -1.179036 15 1 0 0.133071 1.047738 1.438929 16 1 0 0.102415 -0.983030 1.425745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684716 3.5893629 2.3426416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3846087497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601676524 A.U. after 14 cycles Convg = 0.5372D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100762 -0.002513235 -0.026667085 2 6 -0.002646636 0.002289880 0.027779116 3 6 0.009406157 -0.020332094 -0.008611428 4 6 -0.007395538 0.020810658 0.009184891 5 6 -0.001133678 0.005850936 -0.009852344 6 6 0.003946065 -0.005861417 0.005588817 7 1 0.000353842 0.000078624 -0.000659180 8 1 0.000125855 0.000861909 0.000236285 9 1 -0.000432835 0.000636938 -0.000538523 10 1 0.000022695 -0.000338124 -0.000876665 11 1 0.000241711 -0.000431233 0.000198620 12 1 -0.000197561 -0.000029442 -0.000829269 13 1 -0.000274305 -0.000295805 -0.000234429 14 1 0.000376952 0.000025315 0.000118185 15 1 -0.001381734 -0.001434603 0.004876793 16 1 -0.002111751 0.000681692 0.000286214 ------------------------------------------------------------------- Cartesian Forces: Max 0.027779116 RMS 0.007775220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024036340 RMS 0.003232161 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 Eigenvalues --- -0.07017 -0.00372 0.00378 0.00741 0.01123 Eigenvalues --- 0.01175 0.01691 0.01727 0.01817 0.02067 Eigenvalues --- 0.02181 0.02212 0.02429 0.02724 0.03225 Eigenvalues --- 0.03356 0.04006 0.04163 0.04868 0.05496 Eigenvalues --- 0.05721 0.06428 0.07068 0.08173 0.11508 Eigenvalues --- 0.12489 0.12967 0.15734 0.20482 0.27624 Eigenvalues --- 0.28655 0.29458 0.29840 0.30368 0.30922 Eigenvalues --- 0.35525 0.35661 0.39321 0.40932 0.41031 Eigenvalues --- 0.47869 0.559761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12171 0.12423 0.00085 0.49994 0.00171 R6 R7 R8 R9 R10 1 -0.02219 -0.20082 -0.00107 -0.00226 0.04480 R11 R12 R13 R14 R15 1 0.11626 0.52292 0.00000 -0.00146 0.12073 R16 R17 R18 R19 R20 1 0.00542 -0.15427 0.00127 -0.02749 0.00094 A1 A2 A3 A4 A5 1 0.02270 0.00724 -0.02580 0.04900 0.02346 A6 A7 A8 A9 A10 1 0.01423 -0.00563 0.00610 -0.01808 -0.02393 A11 A12 A13 A14 A15 1 -0.06860 -0.04250 0.01783 0.04291 -0.01621 A16 A17 A18 A19 A20 1 -0.00352 -0.01509 -0.06666 -0.10055 -0.00952 A21 A22 A23 A24 A25 1 0.00717 0.01177 0.04149 -0.02435 -0.07471 A26 A27 A28 A29 A30 1 -0.02895 -0.01402 -0.01447 -0.01525 -0.10459 A31 A32 A33 A34 A35 1 -0.05611 -0.00614 0.04291 0.00976 0.02551 A36 A37 A38 A39 A40 1 0.00434 0.01933 0.02262 -0.02727 0.00774 A41 A42 D1 D2 D3 1 0.15369 0.14072 -0.03600 0.00511 0.13266 D4 D5 D6 D7 D8 1 -0.05561 -0.01450 0.11305 -0.00202 -0.01799 D9 D10 D11 D12 D13 1 0.02123 0.00526 0.04597 0.03999 0.06005 D14 D15 D16 D17 D18 1 0.05418 -0.00012 -0.00610 0.01397 0.00809 D19 D20 D21 D22 D23 1 -0.00906 0.11490 0.00681 0.02663 -0.06156 D24 D25 D26 D27 D28 1 -0.02628 -0.00646 -0.09465 0.08446 0.10428 D29 D30 D31 D32 D33 1 0.01609 -0.10242 -0.13745 0.00951 -0.10822 D34 D35 D36 D37 D38 1 -0.05876 -0.00765 -0.05460 -0.00349 -0.07374 D39 D40 D41 D42 D43 1 -0.02264 -0.05176 -0.00066 0.11221 0.13531 D44 D45 D46 D47 D48 1 -0.01514 0.12685 0.05452 0.06607 -0.00151 D49 D50 D51 D52 D53 1 0.01004 -0.13350 -0.12195 0.00669 -0.12002 RFO step: Lambda0=1.146320755D-04 Lambda=-4.00257527D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.177 Iteration 1 RMS(Cart)= 0.02385736 RMS(Int)= 0.00048369 Iteration 2 RMS(Cart)= 0.00044571 RMS(Int)= 0.00021077 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53702 0.02404 0.00000 0.02567 0.02576 2.56278 R2 2.64238 -0.00079 0.00000 -0.00328 -0.00317 2.63921 R3 2.03031 0.00038 0.00000 -0.00010 -0.00010 2.03021 R4 4.20435 0.00089 0.00000 -0.00403 -0.00384 4.20052 R5 2.02815 0.00080 0.00000 0.00009 0.00009 2.02824 R6 2.02266 -0.00190 0.00000 -0.00189 -0.00189 2.02078 R7 2.64090 -0.01790 0.00000 -0.01212 -0.01203 2.62888 R8 2.02900 -0.00039 0.00000 -0.00131 -0.00131 2.02769 R9 2.02225 0.00005 0.00000 -0.00104 -0.00104 2.02121 R10 5.58606 -0.00315 0.00000 0.11875 0.11837 5.70443 R11 4.44524 0.00272 0.00000 -0.03287 -0.03265 4.41259 R12 4.18396 0.00267 0.00000 -0.00131 -0.00138 4.18257 R13 2.02945 -0.00025 0.00000 0.00121 0.00121 2.03067 R14 2.02266 0.00000 0.00000 0.00103 0.00103 2.02370 R15 4.51231 0.00199 0.00000 0.06925 0.06964 4.58195 R16 5.40137 -0.00158 0.00000 -0.09461 -0.09505 5.30632 R17 2.60096 -0.00681 0.00000 -0.00035 -0.00033 2.60063 R18 2.02901 0.00026 0.00000 0.00006 0.00006 2.02907 R19 2.01082 0.00580 0.00000 0.00760 0.00780 2.01862 R20 2.02981 -0.00015 0.00000 0.00010 0.00010 2.02991 A1 2.12320 -0.00383 0.00000 -0.00291 -0.00309 2.12010 A2 2.07828 0.00251 0.00000 0.00106 0.00115 2.07943 A3 2.06263 0.00113 0.00000 0.00376 0.00382 2.06645 A4 1.78457 -0.00411 0.00000 -0.00155 -0.00154 1.78302 A5 2.10539 0.00134 0.00000 0.00823 0.00804 2.11343 A6 2.11144 -0.00036 0.00000 0.00536 0.00554 2.11697 A7 1.80674 0.00199 0.00000 0.02894 0.02875 1.83549 A8 1.99868 -0.00065 0.00000 -0.01966 -0.01976 1.97891 A9 1.88052 0.00240 0.00000 -0.01268 -0.01328 1.86724 A10 1.58880 -0.00176 0.00000 -0.01932 -0.01911 1.56969 A11 1.60824 -0.00001 0.00000 0.00978 0.01006 1.61830 A12 1.02955 0.00153 0.00000 -0.01404 -0.01382 1.01573 A13 2.08259 0.00083 0.00000 0.00117 0.00091 2.08349 A14 2.09657 -0.00098 0.00000 -0.00004 -0.00005 2.09652 A15 2.02389 -0.00018 0.00000 0.00878 0.00879 2.03268 A16 1.73121 0.00008 0.00000 0.01692 0.01684 1.74805 A17 1.32070 -0.00137 0.00000 -0.00865 -0.00834 1.31236 A18 2.36165 0.00028 0.00000 -0.03029 -0.03030 2.33134 A19 2.06976 -0.00075 0.00000 0.01517 0.01506 2.08482 A20 0.75308 0.00220 0.00000 -0.01137 -0.01077 0.74232 A21 1.90556 0.00346 0.00000 0.01489 0.01439 1.91995 A22 2.07687 -0.00024 0.00000 -0.00531 -0.00537 2.07151 A23 2.09041 -0.00008 0.00000 -0.00804 -0.00821 2.08221 A24 1.60772 -0.00067 0.00000 0.01225 0.01237 1.62009 A25 1.59594 -0.00212 0.00000 -0.00546 -0.00506 1.59088 A26 1.04806 0.00290 0.00000 0.01454 0.01455 1.06262 A27 2.02158 -0.00007 0.00000 0.00373 0.00372 2.02530 A28 1.31610 -0.00135 0.00000 0.00188 0.00241 1.31850 A29 1.68362 -0.00055 0.00000 -0.02656 -0.02680 1.65682 A30 2.04171 -0.00102 0.00000 -0.01345 -0.01348 2.02823 A31 2.41261 0.00058 0.00000 0.02840 0.02856 2.44117 A32 0.77559 0.00194 0.00000 0.01370 0.01407 0.78965 A33 1.78814 -0.00096 0.00000 0.00820 0.00825 1.79638 A34 1.79094 0.00233 0.00000 0.00113 0.00101 1.79194 A35 2.10140 -0.00208 0.00000 0.00307 0.00294 2.10434 A36 2.09767 0.00232 0.00000 -0.01195 -0.01239 2.08527 A37 2.00283 -0.00006 0.00000 -0.01086 -0.01148 1.99135 A38 2.10561 0.00320 0.00000 -0.00122 -0.00150 2.10411 A39 2.06840 -0.00117 0.00000 -0.00317 -0.00309 2.06531 A40 2.08575 -0.00212 0.00000 0.00085 0.00090 2.08665 A41 1.41404 -0.00110 0.00000 -0.04819 -0.04821 1.36584 A42 1.48618 -0.00268 0.00000 0.02719 0.02706 1.51324 D1 1.03879 -0.00142 0.00000 0.00361 0.00356 1.04236 D2 3.02824 -0.00129 0.00000 0.04320 0.04323 3.07147 D3 -0.52144 -0.00050 0.00000 0.02126 0.02118 -0.50026 D4 -1.89038 -0.00049 0.00000 -0.00741 -0.00746 -1.89784 D5 0.09907 -0.00036 0.00000 0.03219 0.03220 0.13127 D6 2.83257 0.00043 0.00000 0.01025 0.01015 2.84272 D7 0.00679 -0.00026 0.00000 0.00669 0.00657 0.01335 D8 -2.90283 0.00048 0.00000 0.02383 0.02375 -2.87908 D9 2.93779 -0.00101 0.00000 0.01730 0.01721 2.95500 D10 0.02818 -0.00027 0.00000 0.03444 0.03439 0.06257 D11 -0.92986 0.00113 0.00000 -0.03947 -0.03924 -0.96910 D12 -3.04757 0.00040 0.00000 -0.03053 -0.03049 -3.07806 D13 1.21055 0.00066 0.00000 -0.03872 -0.03861 1.17194 D14 -1.30028 0.00143 0.00000 0.00225 0.00272 -1.29757 D15 -3.12975 0.00061 0.00000 -0.06081 -0.06081 3.09263 D16 1.03573 -0.00011 0.00000 -0.05188 -0.05206 0.98367 D17 -0.98933 0.00015 0.00000 -0.06007 -0.06018 -1.04951 D18 2.78302 0.00092 0.00000 -0.01910 -0.01886 2.76416 D19 1.30477 -0.00085 0.00000 -0.01032 -0.01047 1.29430 D20 -2.22156 0.00033 0.00000 -0.02526 -0.02533 -2.24689 D21 0.04207 0.00156 0.00000 0.04846 0.04837 0.09044 D22 -1.76849 0.00024 0.00000 0.02607 0.02615 -1.74234 D23 1.84460 0.00118 0.00000 0.04763 0.04752 1.89212 D24 1.81569 0.00129 0.00000 0.01712 0.01699 1.83268 D25 0.00513 -0.00003 0.00000 -0.00527 -0.00523 -0.00010 D26 -2.66497 0.00091 0.00000 0.01629 0.01614 -2.64883 D27 -1.76197 0.00042 0.00000 0.04481 0.04479 -1.71717 D28 2.71066 -0.00090 0.00000 0.02242 0.02257 2.73323 D29 0.04056 0.00003 0.00000 0.04399 0.04394 0.08450 D30 1.67662 0.00155 0.00000 0.03283 0.03288 1.70950 D31 -3.11183 -0.00027 0.00000 -0.00340 -0.00371 -3.11554 D32 0.68294 -0.00049 0.00000 -0.00575 -0.00569 0.67725 D33 2.17007 0.00025 0.00000 0.04448 0.04472 2.21480 D34 0.84406 0.00164 0.00000 -0.04241 -0.04249 0.80157 D35 3.03418 -0.00009 0.00000 -0.03496 -0.03517 2.99902 D36 2.96927 0.00198 0.00000 -0.03904 -0.03895 2.93033 D37 -1.12380 0.00026 0.00000 -0.03160 -0.03162 -1.15542 D38 -1.29082 0.00177 0.00000 -0.03504 -0.03494 -1.32577 D39 0.89929 0.00004 0.00000 -0.02759 -0.02762 0.87168 D40 1.28952 0.00230 0.00000 -0.00096 -0.00103 1.28848 D41 -2.80355 0.00058 0.00000 0.00648 0.00630 -2.79726 D42 -1.64032 -0.00028 0.00000 0.02139 0.02123 -1.61909 D43 3.09448 -0.00018 0.00000 -0.01004 -0.00976 3.08472 D44 -0.71505 -0.00048 0.00000 -0.00818 -0.00840 -0.72345 D45 -2.11597 -0.00033 0.00000 0.03477 0.03455 -2.08141 D46 -1.02824 0.00171 0.00000 0.01284 0.01282 -1.01542 D47 1.87909 0.00110 0.00000 -0.00500 -0.00510 1.87399 D48 -2.99842 0.00050 0.00000 0.00394 0.00402 -2.99440 D49 -0.09109 -0.00011 0.00000 -0.01390 -0.01390 -0.10499 D50 0.58739 0.00005 0.00000 0.05770 0.05773 0.64512 D51 -2.78847 -0.00056 0.00000 0.03986 0.03982 -2.74866 D52 -1.33772 -0.00157 0.00000 -0.03502 -0.03433 -1.37204 D53 2.22432 -0.00146 0.00000 0.01243 0.01254 2.23685 Item Value Threshold Converged? Maximum Force 0.024036 0.000450 NO RMS Force 0.003232 0.000300 NO Maximum Displacement 0.081196 0.001800 NO RMS Displacement 0.023852 0.001200 NO Predicted change in Energy=-8.067407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083625 -0.038151 0.272637 2 6 0 0.027674 0.108106 1.619728 3 6 0 2.174508 0.022491 2.189550 4 6 0 2.681559 -1.170732 1.685176 5 6 0 1.142360 -2.192294 0.466129 6 6 0 0.643040 -1.175046 -0.314770 7 1 0 -0.135378 0.805971 -0.354820 8 1 0 -0.345004 1.011182 2.064177 9 1 0 1.900725 0.081969 3.225335 10 1 0 2.787060 -2.008342 2.350013 11 1 0 0.887092 -1.141025 -1.360307 12 1 0 1.691667 -3.001552 0.023095 13 1 0 3.354256 -1.143883 0.852366 14 1 0 2.393791 0.948143 1.700589 15 1 0 0.644807 -2.449358 1.375758 16 1 0 -0.031158 -0.739886 2.268537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356162 0.000000 3 C 2.837257 2.222818 0.000000 4 C 3.166586 2.946661 1.391141 0.000000 5 C 2.408047 2.804488 2.990114 2.213323 0.000000 6 C 1.396611 2.401548 3.170348 2.855759 1.376196 7 H 1.074340 2.100581 3.524660 4.000509 3.360977 8 H 2.120009 1.073299 2.709459 3.750262 3.876631 9 H 3.469108 2.467180 1.073007 2.133319 3.655217 10 H 3.937729 3.553432 2.127264 1.074583 2.507568 11 H 2.128002 3.343581 3.951290 3.534963 2.122780 12 H 3.380801 3.871444 3.751200 2.663513 1.073739 13 H 3.500822 3.636271 2.130797 1.070895 2.478069 14 H 2.889411 2.512113 1.069579 2.138382 3.598933 15 H 2.710299 2.642157 3.018655 2.424661 1.068207 16 H 2.118780 1.069348 2.335042 2.807984 2.595248 6 7 8 9 10 6 C 0.000000 7 H 2.128842 0.000000 8 H 3.378640 2.436719 0.000000 9 H 3.961590 4.181794 2.693515 0.000000 10 H 3.520266 4.876179 4.359937 2.433348 0.000000 11 H 1.074182 2.418107 4.228137 4.852965 4.257768 12 H 2.133048 4.240064 4.941262 4.450410 2.756973 13 H 2.951926 4.175736 4.449417 3.040797 1.819876 14 H 3.410972 3.262149 2.763543 1.821598 3.052412 15 H 2.117016 3.768389 3.664557 3.377259 2.394351 16 H 2.705066 3.046726 1.790670 2.307180 3.091598 11 12 13 14 15 11 H 0.000000 12 H 2.454119 0.000000 13 H 3.314034 2.627323 0.000000 14 H 4.000481 4.348224 2.453273 0.000000 15 H 3.042447 1.797368 3.052755 3.835032 0.000000 16 H 3.764652 3.622882 3.691854 3.008719 2.043595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.288459 -0.721598 -0.275012 2 6 0 0.408335 -1.393813 0.507728 3 6 0 -1.548525 -0.682517 -0.270526 4 6 0 -1.536664 0.706337 -0.191671 5 6 0 0.454015 1.410078 0.472216 6 6 0 1.316547 0.674342 -0.307941 7 1 0 1.847175 -1.261553 -1.016963 8 1 0 0.348589 -2.465109 0.480799 9 1 0 -2.054479 -1.248460 0.487803 10 1 0 -2.037902 1.180549 0.632110 11 1 0 1.847761 1.154823 -1.108452 12 1 0 0.380289 2.474330 0.350359 13 1 0 -1.463799 1.281793 -1.091869 14 1 0 -1.407717 -1.167836 -1.213202 15 1 0 0.208388 1.065357 1.452981 16 1 0 0.038694 -0.970874 1.417671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4724734 3.5770732 2.3410319 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2303153133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601750092 A.U. after 13 cycles Convg = 0.5670D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440952 -0.001769392 -0.012514425 2 6 -0.002039675 0.000291414 0.015755509 3 6 0.002532098 -0.015871742 -0.007055674 4 6 -0.004042997 0.014780123 0.005666184 5 6 -0.003347539 0.002251540 -0.005656196 6 6 0.006180135 -0.001982681 0.004695395 7 1 0.000273937 0.000135262 -0.000111951 8 1 0.001735811 0.002601184 -0.001479812 9 1 0.000352076 0.001576309 -0.000053395 10 1 0.000291754 -0.000557705 -0.001698281 11 1 -0.000003589 -0.000653373 -0.000049261 12 1 0.000444913 0.000546981 -0.001396647 13 1 -0.000538783 -0.001397856 -0.000196092 14 1 0.000927434 0.000741453 0.000980193 15 1 0.001588420 0.000432449 0.004246568 16 1 -0.002913041 -0.001123965 -0.001132117 ------------------------------------------------------------------- Cartesian Forces: Max 0.015871742 RMS 0.004913884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011392198 RMS 0.001846592 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 13 15 16 17 18 19 Eigenvalues --- -0.06989 -0.00281 0.00731 0.01056 0.01142 Eigenvalues --- 0.01179 0.01687 0.01731 0.01818 0.02059 Eigenvalues --- 0.02195 0.02409 0.02429 0.02719 0.03275 Eigenvalues --- 0.03383 0.04001 0.04162 0.04865 0.05475 Eigenvalues --- 0.05785 0.06443 0.07066 0.08172 0.11488 Eigenvalues --- 0.12467 0.12954 0.15687 0.20557 0.27623 Eigenvalues --- 0.28647 0.29196 0.29804 0.30452 0.30950 Eigenvalues --- 0.35527 0.35658 0.39667 0.40932 0.41032 Eigenvalues --- 0.48180 0.559671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12135 0.12465 0.00086 0.49995 0.00172 R6 R7 R8 R9 R10 1 -0.02022 -0.20104 -0.00092 -0.00209 0.02925 R11 R12 R13 R14 R15 1 0.11733 0.52191 -0.00010 -0.00153 0.11690 R16 R17 R18 R19 R20 1 0.01853 -0.15519 0.00128 -0.03168 0.00094 A1 A2 A3 A4 A5 1 0.02543 0.00581 -0.02763 0.04953 0.02097 A6 A7 A8 A9 A10 1 0.01525 -0.01086 0.01031 -0.01774 -0.02036 A11 A12 A13 A14 A15 1 -0.07065 -0.04029 0.01709 0.04326 -0.01928 A16 A17 A18 A19 A20 1 -0.00832 -0.01447 -0.05904 -0.10381 -0.00710 A21 A22 A23 A24 A25 1 0.00748 0.01400 0.04191 -0.02745 -0.07395 A26 A27 A28 A29 A30 1 -0.03019 -0.01388 -0.01560 -0.00996 -0.09999 A31 A32 A33 A34 A35 1 -0.06172 -0.00938 0.04031 0.00977 0.02664 A36 A37 A38 A39 A40 1 0.00562 0.02478 0.02082 -0.02551 0.00845 A41 A42 D1 D2 D3 1 0.15839 0.13638 -0.03779 -0.00191 0.12949 D4 D5 D6 D7 D8 1 -0.05549 -0.01961 0.11179 -0.00299 -0.02101 D9 D10 D11 D12 D13 1 0.01826 0.00024 0.05141 0.04372 0.06568 D14 D15 D16 D17 D18 1 0.05213 0.00768 -0.00002 0.02195 0.00840 D19 D20 D21 D22 D23 1 -0.01157 0.11284 -0.00197 0.02016 -0.06850 D24 D25 D26 D27 D28 1 -0.03087 -0.00873 -0.09740 0.07803 0.10016 D29 D30 D31 D32 D33 1 0.01150 -0.10692 -0.13614 0.00997 -0.11547 D34 D35 D36 D37 D38 1 -0.05440 -0.00238 -0.04947 0.00256 -0.06945 D39 D40 D41 D42 D43 1 -0.01743 -0.05300 -0.00098 0.10929 0.13771 D44 D45 D46 D47 D48 1 -0.01558 0.11992 0.05233 0.06580 -0.00345 D49 D50 D51 D52 D53 1 0.01001 -0.13989 -0.12643 0.00594 -0.12306 RFO step: Lambda0=3.175582380D-05 Lambda=-3.67787404D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.228 Iteration 1 RMS(Cart)= 0.02819917 RMS(Int)= 0.00055788 Iteration 2 RMS(Cart)= 0.00054519 RMS(Int)= 0.00025910 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56278 0.01072 0.00000 0.01735 0.01747 2.58025 R2 2.63921 -0.00021 0.00000 -0.00212 -0.00197 2.63724 R3 2.03021 0.00012 0.00000 0.00018 0.00018 2.03039 R4 4.20052 -0.00011 0.00000 0.01015 0.01026 4.21078 R5 2.02824 0.00097 0.00000 0.00005 0.00005 2.02830 R6 2.02078 -0.00050 0.00000 -0.00074 -0.00054 2.02023 R7 2.62888 -0.01139 0.00000 -0.01068 -0.01020 2.61868 R8 2.02769 -0.00005 0.00000 -0.00032 -0.00032 2.02737 R9 2.02121 0.00038 0.00000 -0.00064 -0.00064 2.02057 R10 5.70443 -0.00316 0.00000 -0.07649 -0.07700 5.62744 R11 4.41259 0.00211 0.00000 0.02457 0.02492 4.43751 R12 4.18257 0.00051 0.00000 -0.01209 -0.01191 4.17067 R13 2.03067 -0.00059 0.00000 0.00009 0.00009 2.03076 R14 2.02370 -0.00022 0.00000 0.00039 0.00039 2.02409 R15 4.58195 0.00064 0.00000 -0.01015 -0.01000 4.57195 R16 5.30632 -0.00034 0.00000 0.09776 0.09712 5.40344 R17 2.60063 -0.00510 0.00000 0.00108 0.00111 2.60175 R18 2.02907 0.00039 0.00000 -0.00005 -0.00005 2.02902 R19 2.01862 0.00345 0.00000 0.00196 0.00214 2.02076 R20 2.02991 0.00003 0.00000 -0.00021 -0.00021 2.02970 A1 2.12010 -0.00196 0.00000 0.00092 0.00095 2.12105 A2 2.07943 0.00109 0.00000 -0.00152 -0.00154 2.07789 A3 2.06645 0.00068 0.00000 -0.00024 -0.00028 2.06618 A4 1.78302 -0.00294 0.00000 0.00158 0.00111 1.78413 A5 2.11343 0.00033 0.00000 -0.00340 -0.00335 2.11009 A6 2.11697 -0.00052 0.00000 0.00351 0.00388 2.12085 A7 1.83549 0.00092 0.00000 -0.00128 -0.00099 1.83449 A8 1.97891 0.00061 0.00000 -0.00317 -0.00358 1.97533 A9 1.86724 0.00176 0.00000 0.01285 0.01215 1.87939 A10 1.56969 -0.00096 0.00000 0.00824 0.00839 1.57808 A11 1.61830 -0.00004 0.00000 -0.01667 -0.01606 1.60224 A12 1.01573 0.00128 0.00000 0.00815 0.00841 1.02414 A13 2.08349 0.00103 0.00000 -0.00112 -0.00106 2.08243 A14 2.09652 -0.00064 0.00000 0.00278 0.00253 2.09905 A15 2.03268 -0.00076 0.00000 -0.00379 -0.00364 2.02904 A16 1.74805 0.00049 0.00000 -0.03482 -0.03495 1.71309 A17 1.31236 -0.00050 0.00000 -0.01407 -0.01353 1.29883 A18 2.33134 0.00048 0.00000 0.03021 0.03001 2.36136 A19 2.08482 -0.00034 0.00000 -0.02339 -0.02373 2.06109 A20 0.74232 0.00141 0.00000 0.01288 0.01334 0.75565 A21 1.91995 0.00193 0.00000 -0.00342 -0.00424 1.91571 A22 2.07151 0.00062 0.00000 0.00309 0.00320 2.07471 A23 2.08221 0.00000 0.00000 -0.00097 -0.00121 2.08100 A24 1.62009 -0.00081 0.00000 -0.01723 -0.01715 1.60294 A25 1.59088 -0.00130 0.00000 0.01688 0.01760 1.60848 A26 1.06262 0.00149 0.00000 -0.00488 -0.00456 1.05805 A27 2.02530 -0.00065 0.00000 -0.00032 -0.00018 2.02512 A28 1.31850 -0.00107 0.00000 0.00233 0.00286 1.32137 A29 1.65682 0.00003 0.00000 0.03313 0.03312 1.68994 A30 2.02823 -0.00060 0.00000 0.02594 0.02593 2.05416 A31 2.44117 0.00017 0.00000 -0.02303 -0.02341 2.41776 A32 0.78965 0.00097 0.00000 -0.00916 -0.00866 0.78100 A33 1.79638 -0.00154 0.00000 -0.00162 -0.00198 1.79441 A34 1.79194 0.00141 0.00000 0.00448 0.00476 1.79671 A35 2.10434 -0.00128 0.00000 0.00283 0.00289 2.10723 A36 2.08527 0.00148 0.00000 -0.00544 -0.00504 2.08023 A37 1.99135 0.00033 0.00000 0.00102 0.00061 1.99197 A38 2.10411 0.00234 0.00000 0.00020 0.00015 2.10426 A39 2.06531 -0.00053 0.00000 -0.00051 -0.00051 2.06480 A40 2.08665 -0.00174 0.00000 -0.00007 -0.00004 2.08662 A41 1.36584 -0.00089 0.00000 0.02333 0.02307 1.38891 A42 1.51324 -0.00217 0.00000 -0.03374 -0.03382 1.47941 D1 1.04236 -0.00107 0.00000 -0.00725 -0.00741 1.03495 D2 3.07147 -0.00200 0.00000 -0.00950 -0.00962 3.06185 D3 -0.50026 -0.00067 0.00000 -0.01872 -0.01883 -0.51909 D4 -1.89784 -0.00005 0.00000 -0.00236 -0.00240 -1.90025 D5 0.13127 -0.00098 0.00000 -0.00460 -0.00461 0.12666 D6 2.84272 0.00035 0.00000 -0.01382 -0.01382 2.82890 D7 0.01335 0.00030 0.00000 -0.01752 -0.01747 -0.00412 D8 -2.87908 0.00024 0.00000 -0.01580 -0.01567 -2.89476 D9 2.95500 -0.00065 0.00000 -0.02252 -0.02259 2.93241 D10 0.06257 -0.00072 0.00000 -0.02081 -0.02079 0.04177 D11 -0.96910 0.00069 0.00000 0.05809 0.05829 -0.91081 D12 -3.07806 -0.00038 0.00000 0.05403 0.05403 -3.02403 D13 1.17194 0.00043 0.00000 0.05776 0.05766 1.22960 D14 -1.29757 0.00064 0.00000 0.00648 0.00663 -1.29094 D15 3.09263 0.00136 0.00000 0.06178 0.06202 -3.12854 D16 0.98367 0.00029 0.00000 0.05772 0.05776 1.04143 D17 -1.04951 0.00110 0.00000 0.06146 0.06139 -0.98813 D18 2.76416 0.00131 0.00000 0.01017 0.01036 2.77452 D19 1.29430 -0.00056 0.00000 0.00427 0.00427 1.29857 D20 -2.24689 0.00063 0.00000 -0.00451 -0.00441 -2.25130 D21 0.09044 0.00073 0.00000 -0.06174 -0.06186 0.02858 D22 -1.74234 0.00014 0.00000 -0.03946 -0.03925 -1.78159 D23 1.89212 0.00037 0.00000 -0.04334 -0.04323 1.84889 D24 1.83268 0.00108 0.00000 -0.04414 -0.04443 1.78826 D25 -0.00010 0.00049 0.00000 -0.02186 -0.02181 -0.02191 D26 -2.64883 0.00073 0.00000 -0.02574 -0.02579 -2.67462 D27 -1.71717 -0.00011 0.00000 -0.05091 -0.05120 -1.76838 D28 2.73323 -0.00071 0.00000 -0.02864 -0.02859 2.70464 D29 0.08450 -0.00047 0.00000 -0.03251 -0.03257 0.05193 D30 1.70950 0.00057 0.00000 -0.00836 -0.00825 1.70124 D31 -3.11554 -0.00057 0.00000 0.02603 0.02574 -3.08980 D32 0.67725 -0.00063 0.00000 0.05008 0.05061 0.72786 D33 2.21480 -0.00037 0.00000 -0.01271 -0.01251 2.20229 D34 0.80157 0.00086 0.00000 0.05761 0.05741 0.85898 D35 2.99902 -0.00063 0.00000 0.06205 0.06189 3.06091 D36 2.93033 0.00172 0.00000 0.05211 0.05203 2.98236 D37 -1.15542 0.00023 0.00000 0.05655 0.05652 -1.09890 D38 -1.32577 0.00095 0.00000 0.05208 0.05201 -1.27376 D39 0.87168 -0.00054 0.00000 0.05652 0.05649 0.92817 D40 1.28848 0.00123 0.00000 0.00468 0.00443 1.29291 D41 -2.79726 -0.00026 0.00000 0.00911 0.00891 -2.78835 D42 -1.61909 -0.00081 0.00000 -0.01110 -0.01112 -1.63021 D43 3.08472 0.00001 0.00000 0.02750 0.02771 3.11244 D44 -0.72345 -0.00112 0.00000 0.05602 0.05552 -0.66793 D45 -2.08141 -0.00109 0.00000 -0.01219 -0.01228 -2.09369 D46 -1.01542 0.00029 0.00000 -0.00323 -0.00300 -1.01842 D47 1.87399 0.00053 0.00000 -0.00502 -0.00489 1.86910 D48 -2.99440 0.00029 0.00000 -0.00912 -0.00903 -3.00343 D49 -0.10499 0.00054 0.00000 -0.01092 -0.01092 -0.11591 D50 0.64512 -0.00099 0.00000 -0.00577 -0.00568 0.63944 D51 -2.74866 -0.00075 0.00000 -0.00757 -0.00757 -2.75623 D52 -1.37204 0.00004 0.00000 -0.00343 -0.00347 -1.37551 D53 2.23685 -0.00070 0.00000 -0.00093 -0.00110 2.23575 Item Value Threshold Converged? Maximum Force 0.011392 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.118861 0.001800 NO RMS Displacement 0.028187 0.001200 NO Predicted change in Energy=-9.018063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089223 -0.040188 0.259858 2 6 0 0.023854 0.120946 1.614148 3 6 0 2.168470 0.003186 2.207319 4 6 0 2.692509 -1.158470 1.663053 5 6 0 1.142847 -2.193855 0.480904 6 6 0 0.640848 -1.187091 -0.312796 7 1 0 -0.111954 0.802098 -0.376141 8 1 0 -0.335305 1.036721 2.043560 9 1 0 1.890864 0.019071 3.243497 10 1 0 2.828320 -2.014098 2.298891 11 1 0 0.879130 -1.169324 -1.359953 12 1 0 1.679942 -3.017093 0.048854 13 1 0 3.348688 -1.091057 0.819169 14 1 0 2.379294 0.950980 1.759534 15 1 0 0.649765 -2.427953 1.400442 16 1 0 -0.065868 -0.716279 2.272855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365408 0.000000 3 C 2.849167 2.228250 0.000000 4 C 3.161741 2.959902 1.385745 0.000000 5 C 2.407751 2.809750 2.976475 2.207023 0.000000 6 C 1.395567 2.409307 3.178266 2.848528 1.376785 7 H 1.074436 2.107999 3.537352 3.983359 3.359283 8 H 2.126394 1.073328 2.713650 3.759163 3.881165 9 H 3.485903 2.480098 1.072838 2.127685 3.617802 10 H 3.944188 3.590587 2.124435 1.074631 2.485600 11 H 2.126661 3.352845 3.970216 3.525199 2.123197 12 H 3.381844 3.878152 3.744291 2.661843 1.073712 13 H 3.470052 3.627046 2.125381 1.071100 2.489241 14 H 2.911334 2.501638 1.069239 2.134758 3.612988 15 H 2.704914 2.633310 2.977911 2.419371 1.069338 16 H 2.129157 1.069060 2.348231 2.859377 2.618265 6 7 8 9 10 6 C 0.000000 7 H 2.127815 0.000000 8 H 3.383878 2.441287 0.000000 9 H 3.957852 4.210248 2.726039 0.000000 10 H 3.505693 4.871546 4.402409 2.429996 0.000000 11 H 1.074072 2.415913 4.233838 4.860827 4.230854 12 H 2.135278 4.240015 4.947067 4.412315 2.717984 13 H 2.936488 4.121752 4.427005 3.038914 1.819990 14 H 3.447912 3.284751 2.730764 1.819111 3.047001 15 H 2.115421 3.764265 3.658952 3.305315 2.392611 16 H 2.721526 3.053648 1.788345 2.304709 3.171961 11 12 13 14 15 11 H 0.000000 12 H 2.457699 0.000000 13 H 3.294452 2.662276 0.000000 14 H 4.059234 4.377342 2.448249 0.000000 15 H 3.042456 1.798650 3.067467 3.812795 0.000000 16 H 3.780947 3.645240 3.729993 3.003676 2.050137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.298375 -0.703509 -0.286587 2 6 0 0.424953 -1.403296 0.495572 3 6 0 -1.550479 -0.688337 -0.247127 4 6 0 -1.535403 0.696984 -0.216362 5 6 0 0.433003 1.406425 0.485795 6 6 0 1.311985 0.691955 -0.296803 7 1 0 1.853877 -1.225260 -1.043954 8 1 0 0.373155 -2.474031 0.441952 9 1 0 -2.048441 -1.225750 0.536584 10 1 0 -2.042364 1.203770 0.584257 11 1 0 1.845375 1.190295 -1.084701 12 1 0 0.353209 2.472703 0.388104 13 1 0 -1.448312 1.239688 -1.135678 14 1 0 -1.428276 -1.208187 -1.173461 15 1 0 0.179325 1.036141 1.456372 16 1 0 0.067840 -1.010700 1.423596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4666352 3.5734244 2.3378604 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0986926482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602333157 A.U. after 12 cycles Convg = 0.6949D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001762809 -0.000953092 -0.003126495 2 6 -0.001049365 -0.000018031 0.006636963 3 6 0.000417651 -0.010456813 -0.005472304 4 6 -0.003440409 0.009409955 0.004033267 5 6 -0.004390992 0.002209871 -0.004344762 6 6 0.006544214 -0.001597606 0.004523111 7 1 -0.000066542 0.000036304 0.000145050 8 1 0.001798099 0.002665105 -0.001701359 9 1 0.000310886 0.001618153 0.000306646 10 1 0.000421565 -0.000293445 -0.001637866 11 1 0.000123764 -0.000638678 -0.000115084 12 1 0.000608311 0.000708852 -0.001521427 13 1 -0.000462690 -0.001712066 -0.000168250 14 1 0.000954442 0.000848206 0.000632158 15 1 0.002122029 0.000172807 0.003342050 16 1 -0.002128156 -0.001999522 -0.001531698 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456813 RMS 0.003156846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007033610 RMS 0.001157280 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 Eigenvalues --- -0.07043 0.00002 0.00540 0.00824 0.01113 Eigenvalues --- 0.01179 0.01701 0.01738 0.01832 0.02063 Eigenvalues --- 0.02192 0.02425 0.02470 0.02739 0.03276 Eigenvalues --- 0.03436 0.04016 0.04157 0.04863 0.05479 Eigenvalues --- 0.05818 0.06440 0.07065 0.08178 0.11493 Eigenvalues --- 0.12456 0.12975 0.15694 0.20926 0.27624 Eigenvalues --- 0.28677 0.29270 0.29809 0.30394 0.30926 Eigenvalues --- 0.35540 0.35659 0.40930 0.40995 0.42386 Eigenvalues --- 0.48612 0.559891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11803 0.12394 0.00087 0.49696 0.00145 R6 R7 R8 R9 R10 1 -0.02212 -0.20110 -0.00113 -0.00244 0.02434 R11 R12 R13 R14 R15 1 0.12112 0.52522 -0.00006 -0.00174 0.10655 R16 R17 R18 R19 R20 1 0.01672 -0.15124 0.00118 -0.03119 0.00082 A1 A2 A3 A4 A5 1 0.02236 0.00753 -0.02624 0.04793 0.02268 A6 A7 A8 A9 A10 1 0.01313 -0.01210 0.01163 -0.01592 -0.02129 A11 A12 A13 A14 A15 1 -0.06822 -0.03940 0.01789 0.04131 -0.01889 A16 A17 A18 A19 A20 1 -0.00626 -0.01234 -0.06198 -0.10172 -0.00768 A21 A22 A23 A24 A25 1 0.00580 0.01180 0.04391 -0.02499 -0.07679 A26 A27 A28 A29 A30 1 -0.02992 -0.01301 -0.01678 -0.01183 -0.10197 A31 A32 A33 A34 A35 1 -0.05850 -0.00840 0.04175 0.00927 0.02504 A36 A37 A38 A39 A40 1 0.00928 0.02576 0.02350 -0.02680 0.00736 A41 A42 D1 D2 D3 1 0.16167 0.13645 -0.03653 -0.00287 0.12866 D4 D5 D6 D7 D8 1 -0.05397 -0.02031 0.11122 -0.00285 -0.02197 D9 D10 D11 D12 D13 1 0.01829 -0.00082 0.05028 0.04238 0.06373 D14 D15 D16 D17 D18 1 0.05177 0.00613 -0.00177 0.01957 0.00761 D19 D20 D21 D22 D23 1 -0.00792 0.11687 0.00285 0.02430 -0.06715 D24 D25 D26 D27 D28 1 -0.02559 -0.00414 -0.09559 0.07953 0.10098 D29 D30 D31 D32 D33 1 0.00952 -0.10761 -0.13653 0.00585 -0.11747 D34 D35 D36 D37 D38 1 -0.05492 -0.00387 -0.05156 -0.00051 -0.07021 D39 D40 D41 D42 D43 1 -0.01917 -0.05309 -0.00204 0.10983 0.13610 D44 D45 D46 D47 D48 1 -0.01895 0.11829 0.05392 0.06845 -0.00192 D49 D50 D51 D52 D53 1 0.01261 -0.14432 -0.12979 0.01073 -0.12287 RFO step: Lambda0=1.556362441D-05 Lambda=-2.17919906D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.01990007 RMS(Int)= 0.00051422 Iteration 2 RMS(Cart)= 0.00042960 RMS(Int)= 0.00029855 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58025 0.00220 0.00000 0.02191 0.02191 2.60216 R2 2.63724 0.00034 0.00000 -0.00373 -0.00377 2.63347 R3 2.03039 -0.00004 0.00000 -0.00022 -0.00022 2.03017 R4 4.21078 -0.00076 0.00000 -0.04848 -0.04841 4.16237 R5 2.02830 0.00099 0.00000 0.00029 0.00029 2.02859 R6 2.02023 0.00038 0.00000 0.00153 0.00189 2.02213 R7 2.61868 -0.00703 0.00000 -0.00723 -0.00754 2.61114 R8 2.02737 0.00024 0.00000 0.00034 0.00034 2.02771 R9 2.02057 0.00068 0.00000 0.00096 0.00096 2.02153 R10 5.62744 -0.00209 0.00000 -0.08719 -0.08700 5.54043 R11 4.43751 0.00162 0.00000 0.05274 0.05255 4.49006 R12 4.17067 -0.00055 0.00000 0.02143 0.02135 4.19201 R13 2.03076 -0.00068 0.00000 -0.00119 -0.00119 2.02957 R14 2.02409 -0.00026 0.00000 -0.00159 -0.00159 2.02250 R15 4.57195 0.00013 0.00000 -0.08746 -0.08755 4.48440 R16 5.40344 -0.00049 0.00000 0.05205 0.05205 5.45548 R17 2.60175 -0.00546 0.00000 -0.00127 -0.00132 2.60043 R18 2.02902 0.00037 0.00000 -0.00006 -0.00006 2.02896 R19 2.02076 0.00215 0.00000 -0.00354 -0.00324 2.01751 R20 2.02970 0.00013 0.00000 0.00004 0.00004 2.02974 A1 2.12105 -0.00067 0.00000 -0.00623 -0.00646 2.11459 A2 2.07789 0.00018 0.00000 0.00116 0.00122 2.07911 A3 2.06618 0.00034 0.00000 0.00145 0.00144 2.06762 A4 1.78413 -0.00217 0.00000 -0.01114 -0.01097 1.77316 A5 2.11009 -0.00005 0.00000 -0.00521 -0.00570 2.10438 A6 2.12085 -0.00062 0.00000 -0.01358 -0.01392 2.10694 A7 1.83449 0.00045 0.00000 -0.02764 -0.02819 1.80630 A8 1.97533 0.00103 0.00000 0.01612 0.01684 1.99218 A9 1.87939 0.00112 0.00000 0.01959 0.01937 1.89876 A10 1.57808 -0.00052 0.00000 0.00571 0.00548 1.58355 A11 1.60224 -0.00007 0.00000 0.01510 0.01552 1.61776 A12 1.02414 0.00085 0.00000 0.01530 0.01531 1.03945 A13 2.08243 0.00088 0.00000 0.00473 0.00419 2.08663 A14 2.09905 -0.00044 0.00000 -0.01153 -0.01153 2.08752 A15 2.02904 -0.00072 0.00000 -0.01004 -0.01044 2.01860 A16 1.71309 0.00049 0.00000 0.03311 0.03320 1.74629 A17 1.29883 -0.00010 0.00000 0.02389 0.02409 1.32292 A18 2.36136 0.00037 0.00000 0.00200 0.00146 2.36282 A19 2.06109 -0.00006 0.00000 0.01631 0.01591 2.07700 A20 0.75565 0.00068 0.00000 0.00939 0.00974 0.76539 A21 1.91571 0.00100 0.00000 -0.01311 -0.01339 1.90232 A22 2.07471 0.00089 0.00000 0.00516 0.00467 2.07938 A23 2.08100 -0.00002 0.00000 0.01465 0.01471 2.09570 A24 1.60294 -0.00057 0.00000 -0.00624 -0.00619 1.59675 A25 1.60848 -0.00081 0.00000 -0.01747 -0.01701 1.59147 A26 1.05805 0.00066 0.00000 -0.00487 -0.00498 1.05307 A27 2.02512 -0.00078 0.00000 -0.00285 -0.00318 2.02194 A28 1.32137 -0.00073 0.00000 -0.02197 -0.02164 1.29972 A29 1.68994 0.00026 0.00000 -0.02400 -0.02383 1.66611 A30 2.05416 -0.00038 0.00000 -0.01398 -0.01443 2.03973 A31 2.41776 -0.00001 0.00000 0.00506 0.00453 2.42229 A32 0.78100 0.00047 0.00000 -0.00450 -0.00416 0.77684 A33 1.79441 -0.00161 0.00000 -0.00767 -0.00737 1.78703 A34 1.79671 0.00082 0.00000 0.01009 0.01004 1.80674 A35 2.10723 -0.00073 0.00000 -0.00639 -0.00666 2.10058 A36 2.08023 0.00108 0.00000 0.01974 0.01850 2.09873 A37 1.99197 0.00021 0.00000 0.01276 0.01257 2.00454 A38 2.10426 0.00171 0.00000 0.00904 0.00874 2.11300 A39 2.06480 -0.00017 0.00000 0.00123 0.00129 2.06608 A40 2.08662 -0.00141 0.00000 -0.00526 -0.00527 2.08134 A41 1.38891 -0.00107 0.00000 0.03638 0.03598 1.42489 A42 1.47941 -0.00161 0.00000 -0.03119 -0.03158 1.44783 D1 1.03495 -0.00065 0.00000 0.00620 0.00616 1.04110 D2 3.06185 -0.00179 0.00000 -0.04064 -0.04077 3.02108 D3 -0.51909 -0.00056 0.00000 -0.04400 -0.04409 -0.56318 D4 -1.90025 0.00012 0.00000 0.02639 0.02635 -1.87389 D5 0.12666 -0.00101 0.00000 -0.02044 -0.02058 0.10608 D6 2.82890 0.00022 0.00000 -0.02380 -0.02389 2.80501 D7 -0.00412 0.00064 0.00000 0.00624 0.00609 0.00197 D8 -2.89476 0.00028 0.00000 -0.01541 -0.01555 -2.91031 D9 2.93241 -0.00015 0.00000 -0.01385 -0.01399 2.91841 D10 0.04177 -0.00051 0.00000 -0.03550 -0.03563 0.00614 D11 -0.91081 0.00037 0.00000 -0.03031 -0.03058 -0.94139 D12 -3.02403 -0.00060 0.00000 -0.04144 -0.04135 -3.06538 D13 1.22960 0.00013 0.00000 -0.03197 -0.03164 1.19796 D14 -1.29094 0.00022 0.00000 -0.00749 -0.00735 -1.29829 D15 -3.12854 0.00131 0.00000 -0.00564 -0.00630 -3.13484 D16 1.04143 0.00033 0.00000 -0.01677 -0.01707 1.02435 D17 -0.98813 0.00107 0.00000 -0.00730 -0.00736 -0.99548 D18 2.77452 0.00116 0.00000 0.01718 0.01693 2.79145 D19 1.29857 -0.00051 0.00000 0.03148 0.03122 1.32979 D20 -2.25130 0.00042 0.00000 0.02406 0.02344 -2.22786 D21 0.02858 0.00039 0.00000 0.03153 0.03156 0.06014 D22 -1.78159 0.00000 0.00000 0.04531 0.04571 -1.73588 D23 1.84889 0.00002 0.00000 0.00834 0.00859 1.85748 D24 1.78826 0.00084 0.00000 0.05296 0.05264 1.84090 D25 -0.02191 0.00045 0.00000 0.06674 0.06679 0.04488 D26 -2.67462 0.00048 0.00000 0.02977 0.02967 -2.64495 D27 -1.76838 -0.00007 0.00000 0.00486 0.00466 -1.76372 D28 2.70464 -0.00046 0.00000 0.01863 0.01881 2.72345 D29 0.05193 -0.00043 0.00000 -0.01834 -0.01831 0.03362 D30 1.70124 0.00000 0.00000 -0.01771 -0.01775 1.68350 D31 -3.08980 -0.00076 0.00000 -0.02859 -0.02840 -3.11820 D32 0.72786 -0.00072 0.00000 -0.07028 -0.07060 0.65726 D33 2.20229 -0.00050 0.00000 -0.03213 -0.03266 2.16963 D34 0.85898 0.00026 0.00000 -0.02637 -0.02576 0.83322 D35 3.06091 -0.00091 0.00000 -0.03245 -0.03207 3.02884 D36 2.98236 0.00124 0.00000 -0.02688 -0.02669 2.95567 D37 -1.09890 0.00006 0.00000 -0.03296 -0.03300 -1.13190 D38 -1.27376 0.00038 0.00000 -0.03105 -0.03096 -1.30472 D39 0.92817 -0.00080 0.00000 -0.03713 -0.03727 0.89090 D40 1.29291 0.00063 0.00000 -0.00301 -0.00296 1.28995 D41 -2.78835 -0.00054 0.00000 -0.00909 -0.00927 -2.79762 D42 -1.63021 -0.00074 0.00000 -0.02346 -0.02340 -1.65361 D43 3.11244 -0.00001 0.00000 -0.02919 -0.02920 3.08324 D44 -0.66793 -0.00127 0.00000 -0.07641 -0.07623 -0.74416 D45 -2.09369 -0.00117 0.00000 -0.03778 -0.03721 -2.13090 D46 -1.01842 -0.00035 0.00000 0.00225 0.00231 -1.01611 D47 1.86910 0.00019 0.00000 0.02513 0.02510 1.89420 D48 -3.00343 0.00018 0.00000 -0.00155 -0.00155 -3.00498 D49 -0.11591 0.00073 0.00000 0.02133 0.02124 -0.09467 D50 0.63944 -0.00116 0.00000 -0.06405 -0.06409 0.57534 D51 -2.75623 -0.00061 0.00000 -0.04117 -0.04131 -2.79754 D52 -1.37551 0.00080 0.00000 0.04949 0.05013 -1.32538 D53 2.23575 -0.00018 0.00000 -0.00357 -0.00370 2.23205 Item Value Threshold Converged? Maximum Force 0.007034 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.089804 0.001800 NO RMS Displacement 0.019880 0.001200 NO Predicted change in Energy=-9.713306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088656 -0.039634 0.263170 2 6 0 0.022432 0.109848 1.630432 3 6 0 2.150012 0.005065 2.190797 4 6 0 2.689539 -1.157481 1.674426 5 6 0 1.144245 -2.197816 0.469973 6 6 0 0.644793 -1.181032 -0.311253 7 1 0 -0.096728 0.811600 -0.365474 8 1 0 -0.305252 1.035971 2.063197 9 1 0 1.892448 0.052411 3.231366 10 1 0 2.803960 -2.011018 2.316187 11 1 0 0.872814 -1.165049 -1.360742 12 1 0 1.681471 -3.012393 0.022043 13 1 0 3.348921 -1.114975 0.832487 14 1 0 2.370812 0.942503 1.725164 15 1 0 0.697287 -2.420130 1.413700 16 1 0 -0.104784 -0.740279 2.267718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377002 0.000000 3 C 2.822576 2.202632 0.000000 4 C 3.163198 2.953222 1.381753 0.000000 5 C 2.411387 2.816104 2.970773 2.218319 0.000000 6 C 1.393570 2.413264 3.151629 2.850344 1.376088 7 H 1.074319 2.119032 3.497552 3.975143 3.360740 8 H 2.133586 1.073483 2.665965 3.732445 3.885458 9 H 3.474525 2.462366 1.073016 2.126794 3.639865 10 H 3.933715 3.564440 2.123196 1.074000 2.489589 11 H 2.125689 3.360898 3.951434 3.537343 2.119387 12 H 3.381198 3.884291 3.745408 2.680909 1.073680 13 H 3.479915 3.633516 2.129995 1.070258 2.482853 14 H 2.882752 2.493426 1.069746 2.124640 3.597440 15 H 2.713100 2.627393 2.931871 2.373043 1.067621 16 H 2.132261 1.070063 2.376039 2.886918 2.629900 6 7 8 9 10 6 C 0.000000 7 H 2.126823 0.000000 8 H 3.384627 2.447911 0.000000 9 H 3.953248 4.179767 2.676172 0.000000 10 H 3.500617 4.855149 4.360659 2.434367 0.000000 11 H 1.074093 2.416136 4.237415 4.858942 4.238490 12 H 2.130651 4.234984 4.950014 4.442667 2.743326 13 H 2.936804 4.125446 4.415223 3.039527 1.816932 14 H 3.411090 3.236767 2.698948 1.813764 3.043060 15 H 2.124519 3.773593 3.656715 3.293293 2.328074 16 H 2.721621 3.056485 1.799189 2.354976 3.174574 11 12 13 14 15 11 H 0.000000 12 H 2.445138 0.000000 13 H 3.308152 2.652812 0.000000 14 H 4.025989 4.360851 2.446791 0.000000 15 H 3.050174 1.804467 3.012043 3.768952 0.000000 16 H 3.781779 3.660092 3.758772 3.042153 2.048064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.288942 -0.717300 -0.285129 2 6 0 0.398609 -1.406359 0.507740 3 6 0 -1.533149 -0.673824 -0.255994 4 6 0 -1.534386 0.707224 -0.211855 5 6 0 0.451530 1.409149 0.484117 6 6 0 1.314491 0.675978 -0.297788 7 1 0 1.824201 -1.246247 -1.051859 8 1 0 0.310448 -2.473365 0.429696 9 1 0 -2.057270 -1.227958 0.498723 10 1 0 -2.026731 1.203975 0.603197 11 1 0 1.864087 1.169422 -1.077617 12 1 0 0.393283 2.475649 0.374693 13 1 0 -1.442228 1.272812 -1.115774 14 1 0 -1.408594 -1.172491 -1.194169 15 1 0 0.141023 1.038126 1.435822 16 1 0 0.085555 -1.009132 1.450737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4563283 3.5983735 2.3486964 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2812359048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602907750 A.U. after 12 cycles Convg = 0.7825D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725907 0.000167678 0.005792970 2 6 0.002069685 -0.000580497 -0.004291344 3 6 0.000555742 -0.004912602 -0.003220177 4 6 -0.003984990 0.003390498 0.001176376 5 6 -0.000293096 0.004949893 -0.003151248 6 6 0.002808530 -0.002966846 0.003741462 7 1 -0.000197386 0.000101436 0.000337431 8 1 0.000140715 0.001245251 -0.001157464 9 1 -0.000360519 0.000523175 0.000300072 10 1 0.001409917 -0.000081493 -0.000746465 11 1 0.000136039 -0.000433164 -0.000090351 12 1 0.000063050 0.000041546 -0.000511012 13 1 0.000211676 -0.000333349 0.000008277 14 1 0.000377701 0.001094296 0.000610908 15 1 -0.001206769 -0.001641284 0.001456113 16 1 -0.001004389 -0.000564539 -0.000255546 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792970 RMS 0.002051727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005943227 RMS 0.000931498 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 Eigenvalues --- -0.07131 0.00110 0.00592 0.01024 0.01103 Eigenvalues --- 0.01139 0.01706 0.01712 0.01852 0.02075 Eigenvalues --- 0.02181 0.02422 0.02433 0.02728 0.03247 Eigenvalues --- 0.03417 0.03963 0.04161 0.04930 0.05485 Eigenvalues --- 0.05847 0.06474 0.07058 0.08174 0.11507 Eigenvalues --- 0.12469 0.13092 0.15720 0.22687 0.27625 Eigenvalues --- 0.28702 0.29588 0.29873 0.30194 0.30879 Eigenvalues --- 0.35545 0.35662 0.40934 0.41004 0.45206 Eigenvalues --- 0.49476 0.560891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10372 0.12151 0.00072 0.50567 0.00100 R6 R7 R8 R9 R10 1 -0.02741 -0.19004 -0.00241 -0.00435 0.02456 R11 R12 R13 R14 R15 1 0.11323 0.52047 -0.00101 -0.00335 0.10011 R16 R17 R18 R19 R20 1 0.00791 -0.13736 0.00108 -0.03107 0.00044 A1 A2 A3 A4 A5 1 0.02107 0.00941 -0.02577 0.04939 0.02530 A6 A7 A8 A9 A10 1 0.01010 -0.01341 0.01782 -0.01817 -0.01822 A11 A12 A13 A14 A15 1 -0.07250 -0.03911 0.01674 0.04354 -0.01389 A16 A17 A18 A19 A20 1 -0.00666 -0.01231 -0.06145 -0.10135 -0.01024 A21 A22 A23 A24 A25 1 0.00584 0.01100 0.04170 -0.02626 -0.07339 A26 A27 A28 A29 A30 1 -0.03207 -0.01428 -0.01335 -0.01088 -0.10351 A31 A32 A33 A34 A35 1 -0.06299 -0.00823 0.03914 0.00553 0.02164 A36 A37 A38 A39 A40 1 0.00843 0.02510 0.02246 -0.02592 0.00736 A41 A42 D1 D2 D3 1 0.16619 0.14504 -0.03659 -0.00511 0.13939 D4 D5 D6 D7 D8 1 -0.05727 -0.02578 0.11872 -0.00105 -0.02120 D9 D10 D11 D12 D13 1 0.02388 0.00374 0.05325 0.04669 0.06433 D14 D15 D16 D17 D18 1 0.05387 0.00892 0.00237 0.02001 0.00955 D19 D20 D21 D22 D23 1 -0.01238 0.12538 -0.00584 0.01768 -0.07363 D24 D25 D26 D27 D28 1 -0.03246 -0.00895 -0.10025 0.07561 0.09913 D29 D30 D31 D32 D33 1 0.00782 -0.10945 -0.13599 0.01068 -0.11508 D34 D35 D36 D37 D38 1 -0.04684 -0.00234 -0.04453 -0.00002 -0.06261 D39 D40 D41 D42 D43 1 -0.01810 -0.04786 -0.00335 0.10486 0.13250 D44 D45 D46 D47 D48 1 -0.01671 0.11918 0.04700 0.06305 0.00028 D49 D50 D51 D52 D53 1 0.01634 -0.15046 -0.13441 0.01674 -0.12559 RFO step: Lambda0=2.200210263D-08 Lambda=-5.62075459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02034754 RMS(Int)= 0.00030540 Iteration 2 RMS(Cart)= 0.00029400 RMS(Int)= 0.00012756 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60216 -0.00594 0.00000 -0.01414 -0.01404 2.58812 R2 2.63347 0.00056 0.00000 0.00173 0.00181 2.63528 R3 2.03017 -0.00008 0.00000 0.00020 0.00020 2.03037 R4 4.16237 -0.00113 0.00000 0.00827 0.00827 4.17064 R5 2.02859 0.00056 0.00000 0.00135 0.00135 2.02994 R6 2.02213 0.00045 0.00000 0.00383 0.00395 2.02607 R7 2.61114 -0.00338 0.00000 -0.01544 -0.01524 2.59589 R8 2.02771 0.00040 0.00000 0.00157 0.00157 2.02928 R9 2.02153 0.00077 0.00000 0.00220 0.00220 2.02373 R10 5.54043 -0.00058 0.00000 -0.00697 -0.00717 5.53326 R11 4.49006 0.00055 0.00000 0.01907 0.01929 4.50935 R12 4.19201 -0.00151 0.00000 -0.01830 -0.01824 4.17377 R13 2.02957 -0.00023 0.00000 0.00020 0.00020 2.02976 R14 2.02250 0.00011 0.00000 0.00161 0.00161 2.02411 R15 4.48440 0.00093 0.00000 0.02542 0.02547 4.50987 R16 5.45548 -0.00061 0.00000 0.05466 0.05434 5.50983 R17 2.60043 -0.00529 0.00000 -0.01243 -0.01244 2.58799 R18 2.02896 0.00021 0.00000 0.00103 0.00103 2.02999 R19 2.01751 0.00135 0.00000 0.00760 0.00767 2.02518 R20 2.02974 0.00011 0.00000 0.00061 0.00061 2.03036 A1 2.11459 0.00058 0.00000 0.00232 0.00241 2.11700 A2 2.07911 -0.00066 0.00000 -0.00202 -0.00208 2.07703 A3 2.06762 0.00004 0.00000 -0.00112 -0.00117 2.06645 A4 1.77316 -0.00092 0.00000 -0.00453 -0.00477 1.76839 A5 2.10438 -0.00028 0.00000 -0.00911 -0.00914 2.09524 A6 2.10694 -0.00008 0.00000 0.00208 0.00224 2.10917 A7 1.80630 0.00042 0.00000 -0.00349 -0.00344 1.80286 A8 1.99218 0.00032 0.00000 0.00916 0.00904 2.00122 A9 1.89876 0.00034 0.00000 0.00575 0.00542 1.90417 A10 1.58355 -0.00015 0.00000 0.00147 0.00158 1.58513 A11 1.61776 -0.00010 0.00000 -0.01589 -0.01557 1.60219 A12 1.03945 0.00014 0.00000 0.00779 0.00795 1.04741 A13 2.08663 0.00046 0.00000 0.00363 0.00365 2.09028 A14 2.08752 -0.00011 0.00000 0.00799 0.00784 2.09537 A15 2.01860 -0.00043 0.00000 -0.00870 -0.00864 2.00996 A16 1.74629 0.00000 0.00000 -0.02496 -0.02502 1.72127 A17 1.32292 -0.00010 0.00000 -0.01159 -0.01138 1.31154 A18 2.36282 0.00028 0.00000 0.02278 0.02260 2.38543 A19 2.07700 -0.00004 0.00000 -0.02044 -0.02058 2.05641 A20 0.76539 0.00004 0.00000 0.00921 0.00944 0.77483 A21 1.90232 0.00018 0.00000 0.00117 0.00079 1.90310 A22 2.07938 0.00072 0.00000 0.00884 0.00890 2.08828 A23 2.09570 -0.00026 0.00000 -0.00074 -0.00083 2.09487 A24 1.59675 0.00001 0.00000 -0.00491 -0.00487 1.59187 A25 1.59147 -0.00006 0.00000 0.00680 0.00712 1.59859 A26 1.05307 -0.00001 0.00000 -0.00317 -0.00304 1.05003 A27 2.02194 -0.00056 0.00000 -0.01023 -0.01018 2.01176 A28 1.29972 -0.00009 0.00000 0.00745 0.00767 1.30739 A29 1.66611 0.00054 0.00000 0.03496 0.03500 1.70110 A30 2.03973 0.00016 0.00000 0.00977 0.00986 2.04959 A31 2.42229 -0.00008 0.00000 -0.01962 -0.01977 2.40251 A32 0.77684 0.00003 0.00000 0.00080 0.00108 0.77791 A33 1.78703 -0.00108 0.00000 -0.01304 -0.01319 1.77384 A34 1.80674 0.00029 0.00000 -0.00181 -0.00180 1.80495 A35 2.10058 0.00015 0.00000 -0.00554 -0.00556 2.09502 A36 2.09873 0.00005 0.00000 0.00984 0.01003 2.10876 A37 2.00454 -0.00023 0.00000 -0.00549 -0.00564 1.99890 A38 2.11300 0.00080 0.00000 0.00344 0.00341 2.11641 A39 2.06608 0.00003 0.00000 0.00001 0.00001 2.06610 A40 2.08134 -0.00080 0.00000 -0.00387 -0.00384 2.07750 A41 1.42489 -0.00160 0.00000 -0.01033 -0.01046 1.41443 A42 1.44783 -0.00118 0.00000 -0.02286 -0.02287 1.42496 D1 1.04110 -0.00016 0.00000 -0.00752 -0.00759 1.03352 D2 3.02108 -0.00044 0.00000 -0.01960 -0.01963 3.00145 D3 -0.56318 -0.00047 0.00000 -0.01174 -0.01179 -0.57498 D4 -1.87389 0.00006 0.00000 -0.00317 -0.00319 -1.87709 D5 0.10608 -0.00022 0.00000 -0.01525 -0.01524 0.09084 D6 2.80501 -0.00025 0.00000 -0.00739 -0.00740 2.79761 D7 0.00197 0.00025 0.00000 -0.00091 -0.00088 0.00109 D8 -2.91031 0.00022 0.00000 0.00166 0.00172 -2.90859 D9 2.91841 -0.00005 0.00000 -0.00535 -0.00536 2.91305 D10 0.00614 -0.00008 0.00000 -0.00277 -0.00277 0.00337 D11 -0.94139 0.00029 0.00000 0.03824 0.03828 -0.90311 D12 -3.06538 -0.00022 0.00000 0.03243 0.03243 -3.03295 D13 1.19796 0.00022 0.00000 0.04164 0.04153 1.23950 D14 -1.29829 -0.00015 0.00000 0.00167 0.00172 -1.29657 D15 -3.13484 0.00084 0.00000 0.05187 0.05193 -3.08291 D16 1.02435 0.00032 0.00000 0.04605 0.04609 1.07044 D17 -0.99548 0.00076 0.00000 0.05526 0.05519 -0.94030 D18 2.79145 0.00039 0.00000 0.01530 0.01537 2.80682 D19 1.32979 -0.00017 0.00000 -0.00327 -0.00329 1.32650 D20 -2.22786 -0.00033 0.00000 -0.00014 -0.00010 -2.22796 D21 0.06014 -0.00003 0.00000 -0.04315 -0.04324 0.01690 D22 -1.73588 -0.00050 0.00000 -0.04206 -0.04198 -1.77786 D23 1.85748 -0.00010 0.00000 -0.03420 -0.03418 1.82329 D24 1.84090 0.00023 0.00000 -0.03586 -0.03599 1.80491 D25 0.04488 -0.00025 0.00000 -0.03477 -0.03473 0.01015 D26 -2.64495 0.00015 0.00000 -0.02691 -0.02693 -2.67188 D27 -1.76372 -0.00008 0.00000 -0.03109 -0.03127 -1.79498 D28 2.72345 -0.00056 0.00000 -0.03000 -0.03001 2.69344 D29 0.03362 -0.00015 0.00000 -0.02214 -0.02221 0.01141 D30 1.68350 -0.00027 0.00000 -0.01133 -0.01133 1.67216 D31 -3.11820 -0.00041 0.00000 0.00733 0.00715 -3.11105 D32 0.65726 0.00007 0.00000 0.03696 0.03732 0.69457 D33 2.16963 -0.00027 0.00000 -0.01503 -0.01501 2.15463 D34 0.83322 -0.00040 0.00000 0.04025 0.04015 0.87337 D35 3.02884 -0.00060 0.00000 0.02731 0.02730 3.05614 D36 2.95567 0.00042 0.00000 0.04805 0.04794 3.00361 D37 -1.13190 0.00023 0.00000 0.03512 0.03509 -1.09681 D38 -1.30472 -0.00014 0.00000 0.03790 0.03784 -1.26688 D39 0.89090 -0.00034 0.00000 0.02496 0.02499 0.91589 D40 1.28995 -0.00019 0.00000 0.00492 0.00468 1.29463 D41 -2.79762 -0.00039 0.00000 -0.00802 -0.00817 -2.80578 D42 -1.65361 -0.00006 0.00000 -0.01046 -0.01053 -1.66413 D43 3.08324 0.00024 0.00000 0.01556 0.01570 3.09894 D44 -0.74416 -0.00008 0.00000 0.03017 0.02991 -0.71424 D45 -2.13090 -0.00053 0.00000 -0.01457 -0.01449 -2.14539 D46 -1.01611 -0.00030 0.00000 -0.01349 -0.01338 -1.02948 D47 1.89420 -0.00016 0.00000 -0.01558 -0.01549 1.87872 D48 -3.00498 0.00006 0.00000 0.00118 0.00117 -3.00381 D49 -0.09467 0.00020 0.00000 -0.00091 -0.00094 -0.09561 D50 0.57534 0.00020 0.00000 0.00564 0.00564 0.58099 D51 -2.79754 0.00034 0.00000 0.00355 0.00354 -2.79400 D52 -1.32538 0.00032 0.00000 -0.00281 -0.00286 -1.32825 D53 2.23205 0.00036 0.00000 0.00169 0.00163 2.23369 Item Value Threshold Converged? Maximum Force 0.005943 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.076013 0.001800 NO RMS Displacement 0.020387 0.001200 NO Predicted change in Energy=-2.941419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094860 -0.040633 0.266291 2 6 0 0.017915 0.118611 1.624398 3 6 0 2.145590 -0.008808 2.196808 4 6 0 2.689264 -1.148282 1.655480 5 6 0 1.139670 -2.200051 0.484692 6 6 0 0.650784 -1.188273 -0.298145 7 1 0 -0.077760 0.808875 -0.368475 8 1 0 -0.293504 1.059428 2.038864 9 1 0 1.882868 0.013976 3.237771 10 1 0 2.839067 -2.012146 2.275963 11 1 0 0.888377 -1.178391 -1.345917 12 1 0 1.676549 -3.015338 0.036331 13 1 0 3.332065 -1.081940 0.801265 14 1 0 2.355367 0.945807 1.759140 15 1 0 0.688975 -2.430158 1.429370 16 1 0 -0.129462 -0.725082 2.269357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369574 0.000000 3 C 2.816629 2.207009 0.000000 4 C 3.144466 2.956703 1.373688 0.000000 5 C 2.408819 2.816639 2.957154 2.208666 0.000000 6 C 1.394531 2.409282 3.138530 2.823766 1.369503 7 H 1.074426 2.111199 3.491786 3.947567 3.356138 8 H 2.122022 1.074197 2.667444 3.730667 3.885053 9 H 3.468378 2.468192 1.073846 2.122443 3.610222 10 H 3.931452 3.594935 2.121447 1.074104 2.476269 11 H 2.126824 3.355994 3.936929 3.500356 2.111414 12 H 3.376906 3.885185 3.731874 2.670793 1.074226 13 H 3.442385 3.619733 2.122940 1.071111 2.481327 14 H 2.882976 2.483162 1.070911 2.123074 3.605351 15 H 2.723152 2.642836 2.928075 2.386523 1.071677 16 H 2.128629 1.072152 2.386247 2.915675 2.640313 6 7 8 9 10 6 C 0.000000 7 H 2.127045 0.000000 8 H 3.377195 2.429939 0.000000 9 H 3.932701 4.181021 2.695727 0.000000 10 H 3.477554 4.843458 4.393607 2.438147 0.000000 11 H 1.074419 2.416204 4.226278 4.839520 4.197422 12 H 2.121848 4.226829 4.949239 4.412316 2.715473 13 H 2.899875 4.070674 4.388834 3.039369 1.811923 14 H 3.419403 3.235058 2.666023 1.810501 3.041472 15 H 2.127921 3.783050 3.676134 3.266418 2.348265 16 H 2.723122 3.051861 1.806797 2.352341 3.235543 11 12 13 14 15 11 H 0.000000 12 H 2.430268 0.000000 13 H 3.254429 2.657797 0.000000 14 H 4.038027 4.372589 2.446062 0.000000 15 H 3.051050 1.805075 3.032843 3.779253 0.000000 16 H 3.783080 3.673330 3.776879 3.037527 2.069469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.292917 -0.695645 -0.291038 2 6 0 0.429708 -1.406246 0.499944 3 6 0 -1.523204 -0.690152 -0.237781 4 6 0 -1.532229 0.683450 -0.225363 5 6 0 0.425698 1.410383 0.493174 6 6 0 1.290636 0.698878 -0.294977 7 1 0 1.828457 -1.207972 -1.068925 8 1 0 0.357653 -2.472820 0.394460 9 1 0 -2.032175 -1.233615 0.536003 10 1 0 -2.040960 1.204352 0.564291 11 1 0 1.821971 1.208208 -1.077691 12 1 0 0.351317 2.476403 0.383494 13 1 0 -1.431760 1.228425 -1.141980 14 1 0 -1.405236 -1.217408 -1.162408 15 1 0 0.126333 1.039945 1.453199 16 1 0 0.123241 -1.029519 1.455802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551987 3.6293215 2.3627002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7405052690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603179678 A.U. after 12 cycles Convg = 0.6270D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465437 -0.000306857 -0.000302824 2 6 0.000019804 -0.000132808 0.000894330 3 6 -0.000871123 0.001785020 0.001146250 4 6 0.000852350 -0.001685638 -0.000786350 5 6 0.000027495 -0.001112376 0.000343667 6 6 -0.000288439 0.000244898 0.000008105 7 1 0.000096602 0.000017806 0.000038551 8 1 -0.000171101 0.000039513 -0.000072077 9 1 -0.000014542 0.000075090 -0.000040097 10 1 0.000270576 0.000111667 -0.000286721 11 1 -0.000017677 -0.000045066 0.000024916 12 1 0.000125576 0.000065726 -0.000155063 13 1 -0.000151582 -0.000158225 0.000227499 14 1 0.000265307 -0.000096689 0.000200860 15 1 0.000337991 0.000206963 -0.000612713 16 1 -0.000015799 0.000990976 -0.000628332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785020 RMS 0.000550835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001740268 RMS 0.000242509 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 Eigenvalues --- -0.07121 -0.00029 0.00895 0.01091 0.01146 Eigenvalues --- 0.01187 0.01686 0.01722 0.01967 0.02073 Eigenvalues --- 0.02282 0.02399 0.02489 0.02703 0.03278 Eigenvalues --- 0.03490 0.03944 0.04196 0.04935 0.05462 Eigenvalues --- 0.05881 0.06441 0.07048 0.08177 0.11471 Eigenvalues --- 0.12454 0.13121 0.15667 0.24835 0.27626 Eigenvalues --- 0.28704 0.29520 0.29845 0.30126 0.30862 Eigenvalues --- 0.35546 0.35662 0.40938 0.41005 0.45884 Eigenvalues --- 0.50077 0.561461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11204 0.12253 0.00096 0.50212 0.00116 R6 R7 R8 R9 R10 1 -0.02275 -0.19597 -0.00233 -0.00403 0.03306 R11 R12 R13 R14 R15 1 0.12465 0.52169 0.00020 -0.00182 0.11269 R16 R17 R18 R19 R20 1 0.01365 -0.13791 0.00093 -0.02972 0.00050 A1 A2 A3 A4 A5 1 0.02112 0.00967 -0.02581 0.04511 0.02449 A6 A7 A8 A9 A10 1 0.01203 -0.01260 0.01558 -0.01600 -0.02174 A11 A12 A13 A14 A15 1 -0.07490 -0.04096 0.01776 0.04495 -0.01568 A16 A17 A18 A19 A20 1 -0.00596 -0.01439 -0.06797 -0.10344 -0.01225 A21 A22 A23 A24 A25 1 0.00328 0.00808 0.04280 -0.02465 -0.07483 A26 A27 A28 A29 A30 1 -0.03246 -0.01085 -0.01612 -0.01804 -0.10417 A31 A32 A33 A34 A35 1 -0.05827 -0.00949 0.03890 0.00745 0.02217 A36 A37 A38 A39 A40 1 0.00879 0.02222 0.02220 -0.02602 0.00744 A41 A42 D1 D2 D3 1 0.15713 0.13921 -0.03275 -0.00507 0.13737 D4 D5 D6 D7 D8 1 -0.05427 -0.02660 0.11585 -0.00125 -0.01988 D9 D10 D11 D12 D13 1 0.02466 0.00603 0.04753 0.04110 0.05999 D14 D15 D16 D17 D18 1 0.05022 0.00629 -0.00013 0.01876 0.00899 D19 D20 D21 D22 D23 1 -0.00949 0.12792 0.00128 0.02596 -0.06937 D24 D25 D26 D27 D28 1 -0.02792 -0.00324 -0.09856 0.08401 0.10869 D29 D30 D31 D32 D33 1 0.01336 -0.10610 -0.13593 0.01824 -0.11011 D34 D35 D36 D37 D38 1 -0.04855 -0.00387 -0.04936 -0.00467 -0.06395 D39 D40 D41 D42 D43 1 -0.01926 -0.04464 0.00005 0.10844 0.13186 D44 D45 D46 D47 D48 1 -0.01923 0.12142 0.04623 0.06066 -0.00136 D49 D50 D51 D52 D53 1 0.01306 -0.14551 -0.13108 0.01664 -0.12029 RFO step: Lambda0=1.354832233D-07 Lambda=-4.91874211D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.02852171 RMS(Int)= 0.00058751 Iteration 2 RMS(Cart)= 0.00058330 RMS(Int)= 0.00027676 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58812 0.00039 0.00000 0.00816 0.00829 2.59641 R2 2.63528 0.00025 0.00000 -0.00178 -0.00160 2.63368 R3 2.03037 -0.00002 0.00000 -0.00008 -0.00008 2.03029 R4 4.17064 0.00019 0.00000 0.02086 0.02106 4.19170 R5 2.02994 0.00006 0.00000 -0.00008 -0.00008 2.02986 R6 2.02607 -0.00079 0.00000 -0.00301 -0.00285 2.02323 R7 2.59589 0.00174 0.00000 0.01174 0.01221 2.60810 R8 2.02928 -0.00003 0.00000 -0.00063 -0.00063 2.02864 R9 2.02373 -0.00012 0.00000 -0.00138 -0.00138 2.02235 R10 5.53326 0.00054 0.00000 -0.05195 -0.05256 5.48070 R11 4.50935 -0.00029 0.00000 0.00564 0.00584 4.51519 R12 4.17377 0.00012 0.00000 -0.01316 -0.01304 4.16073 R13 2.02976 -0.00022 0.00000 -0.00160 -0.00160 2.02816 R14 2.02411 -0.00028 0.00000 -0.00166 -0.00166 2.02244 R15 4.50987 -0.00032 0.00000 -0.00760 -0.00727 4.50261 R16 5.50983 0.00052 0.00000 0.06860 0.06803 5.57785 R17 2.58799 0.00038 0.00000 0.00793 0.00799 2.59597 R18 2.02999 0.00008 0.00000 0.00023 0.00023 2.03022 R19 2.02518 -0.00044 0.00000 -0.00359 -0.00343 2.02174 R20 2.03036 -0.00003 0.00000 -0.00027 -0.00027 2.03009 A1 2.11700 0.00003 0.00000 0.00248 0.00256 2.11956 A2 2.07703 -0.00004 0.00000 -0.00133 -0.00137 2.07567 A3 2.06645 0.00000 0.00000 -0.00142 -0.00149 2.06496 A4 1.76839 0.00027 0.00000 0.00377 0.00338 1.77177 A5 2.09524 0.00005 0.00000 -0.00468 -0.00467 2.09057 A6 2.10917 -0.00018 0.00000 0.00070 0.00110 2.11027 A7 1.80286 -0.00006 0.00000 -0.00601 -0.00567 1.79718 A8 2.00122 0.00006 0.00000 0.00779 0.00739 2.00861 A9 1.90417 -0.00021 0.00000 0.00213 0.00123 1.90541 A10 1.58513 0.00002 0.00000 0.00989 0.01011 1.59524 A11 1.60219 0.00017 0.00000 -0.01291 -0.01225 1.58994 A12 1.04741 -0.00002 0.00000 0.00837 0.00871 1.05612 A13 2.09028 0.00011 0.00000 -0.00196 -0.00189 2.08839 A14 2.09537 -0.00004 0.00000 0.00149 0.00131 2.09668 A15 2.00996 -0.00006 0.00000 0.00088 0.00103 2.01099 A16 1.72127 0.00017 0.00000 -0.03931 -0.03935 1.68192 A17 1.31154 0.00014 0.00000 -0.01158 -0.01096 1.30058 A18 2.38543 0.00001 0.00000 0.03236 0.03219 2.41761 A19 2.05641 0.00001 0.00000 -0.02030 -0.02041 2.03600 A20 0.77483 0.00009 0.00000 0.01073 0.01128 0.78612 A21 1.90310 -0.00004 0.00000 -0.00166 -0.00251 1.90059 A22 2.08828 0.00008 0.00000 0.00444 0.00457 2.09284 A23 2.09487 0.00011 0.00000 -0.00261 -0.00291 2.09196 A24 1.59187 -0.00006 0.00000 -0.01231 -0.01212 1.57975 A25 1.59859 0.00002 0.00000 0.01537 0.01613 1.61472 A26 1.05003 0.00005 0.00000 -0.00508 -0.00472 1.04531 A27 2.01176 -0.00016 0.00000 -0.00260 -0.00243 2.00933 A28 1.30739 0.00009 0.00000 0.00923 0.00976 1.31715 A29 1.70110 0.00027 0.00000 0.04265 0.04259 1.74370 A30 2.04959 -0.00004 0.00000 0.02165 0.02169 2.07129 A31 2.40251 -0.00008 0.00000 -0.03022 -0.03060 2.37191 A32 0.77791 0.00010 0.00000 -0.00475 -0.00426 0.77365 A33 1.77384 0.00020 0.00000 -0.00839 -0.00884 1.76500 A34 1.80495 -0.00010 0.00000 -0.00296 -0.00271 1.80223 A35 2.09502 0.00007 0.00000 -0.00243 -0.00240 2.09261 A36 2.10876 -0.00029 0.00000 0.00300 0.00328 2.11203 A37 1.99890 0.00022 0.00000 0.00358 0.00327 2.00217 A38 2.11641 0.00007 0.00000 0.00031 0.00031 2.11672 A39 2.06610 0.00000 0.00000 0.00079 0.00076 2.06686 A40 2.07750 -0.00007 0.00000 -0.00106 -0.00106 2.07644 A41 1.41443 0.00043 0.00000 0.02156 0.02135 1.43577 A42 1.42496 0.00036 0.00000 -0.01640 -0.01672 1.40824 D1 1.03352 -0.00006 0.00000 -0.00935 -0.00964 1.02387 D2 3.00145 0.00009 0.00000 -0.01629 -0.01643 2.98502 D3 -0.57498 -0.00009 0.00000 -0.00427 -0.00438 -0.57936 D4 -1.87709 -0.00001 0.00000 -0.00783 -0.00798 -1.88507 D5 0.09084 0.00014 0.00000 -0.01477 -0.01477 0.07607 D6 2.79761 -0.00003 0.00000 -0.00275 -0.00273 2.79488 D7 0.00109 0.00002 0.00000 -0.00732 -0.00732 -0.00623 D8 -2.90859 0.00002 0.00000 -0.00741 -0.00728 -2.91587 D9 2.91305 -0.00004 0.00000 -0.00883 -0.00896 2.90409 D10 0.00337 -0.00004 0.00000 -0.00892 -0.00891 -0.00554 D11 -0.90311 0.00019 0.00000 0.06128 0.06133 -0.84179 D12 -3.03295 0.00011 0.00000 0.05878 0.05882 -2.97413 D13 1.23950 0.00017 0.00000 0.05788 0.05782 1.29732 D14 -1.29657 0.00029 0.00000 0.00683 0.00710 -1.28948 D15 -3.08291 0.00004 0.00000 0.06730 0.06737 -3.01554 D16 1.07044 -0.00004 0.00000 0.06480 0.06485 1.13530 D17 -0.94030 0.00002 0.00000 0.06391 0.06386 -0.87644 D18 2.80682 0.00014 0.00000 0.01285 0.01313 2.81995 D19 1.32650 -0.00001 0.00000 -0.00730 -0.00732 1.31918 D20 -2.22796 -0.00018 0.00000 0.00128 0.00144 -2.22652 D21 0.01690 -0.00007 0.00000 -0.06770 -0.06772 -0.05082 D22 -1.77786 -0.00001 0.00000 -0.05337 -0.05312 -1.83098 D23 1.82329 -0.00001 0.00000 -0.05080 -0.05061 1.77269 D24 1.80491 -0.00013 0.00000 -0.05489 -0.05518 1.74973 D25 0.01015 -0.00007 0.00000 -0.04056 -0.04058 -0.03043 D26 -2.67188 -0.00007 0.00000 -0.03799 -0.03807 -2.70995 D27 -1.79498 -0.00012 0.00000 -0.05364 -0.05381 -1.84879 D28 2.69344 -0.00006 0.00000 -0.03932 -0.03921 2.65423 D29 0.01141 -0.00006 0.00000 -0.03674 -0.03669 -0.02528 D30 1.67216 0.00011 0.00000 -0.01552 -0.01550 1.65666 D31 -3.11105 0.00003 0.00000 0.02083 0.02046 -3.09059 D32 0.69457 -0.00017 0.00000 0.04236 0.04285 0.73742 D33 2.15463 -0.00006 0.00000 -0.01969 -0.01958 2.13504 D34 0.87337 -0.00008 0.00000 0.06126 0.06111 0.93448 D35 3.05614 0.00004 0.00000 0.05367 0.05354 3.10968 D36 3.00361 -0.00003 0.00000 0.06050 0.06044 3.06405 D37 -1.09681 0.00009 0.00000 0.05290 0.05287 -1.04394 D38 -1.26688 -0.00020 0.00000 0.05795 0.05798 -1.20890 D39 0.91589 -0.00008 0.00000 0.05036 0.05041 0.96630 D40 1.29463 -0.00037 0.00000 0.00387 0.00369 1.29833 D41 -2.80578 -0.00025 0.00000 -0.00372 -0.00387 -2.80966 D42 -1.66413 -0.00011 0.00000 -0.01292 -0.01292 -1.67706 D43 3.09894 0.00011 0.00000 0.02701 0.02728 3.12622 D44 -0.71424 0.00015 0.00000 0.05551 0.05474 -0.65951 D45 -2.14539 0.00000 0.00000 -0.01523 -0.01521 -2.16060 D46 -1.02948 0.00006 0.00000 -0.01263 -0.01237 -1.04186 D47 1.87872 0.00007 0.00000 -0.01230 -0.01218 1.86654 D48 -3.00381 0.00001 0.00000 -0.00178 -0.00161 -3.00542 D49 -0.09561 0.00002 0.00000 -0.00145 -0.00142 -0.09703 D50 0.58099 -0.00005 0.00000 -0.01350 -0.01336 0.56762 D51 -2.79400 -0.00004 0.00000 -0.01317 -0.01317 -2.80717 D52 -1.32825 0.00007 0.00000 0.00353 0.00362 -1.32463 D53 2.23369 0.00004 0.00000 -0.00615 -0.00620 2.22749 Item Value Threshold Converged? Maximum Force 0.001740 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.123781 0.001800 NO RMS Displacement 0.028530 0.001200 NO Predicted change in Energy=-1.107846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098382 -0.042307 0.255355 2 6 0 0.011181 0.133469 1.615232 3 6 0 2.139769 -0.022785 2.219304 4 6 0 2.696970 -1.140118 1.631169 5 6 0 1.135160 -2.205936 0.503098 6 6 0 0.649741 -1.198216 -0.294398 7 1 0 -0.061643 0.802279 -0.389132 8 1 0 -0.282679 1.087370 2.012126 9 1 0 1.870449 -0.047828 3.258181 10 1 0 2.884182 -2.017728 2.219920 11 1 0 0.888746 -1.202593 -1.341742 12 1 0 1.667477 -3.028431 0.062232 13 1 0 3.316204 -1.033479 0.764814 14 1 0 2.344573 0.950653 1.824642 15 1 0 0.693367 -2.417393 1.454257 16 1 0 -0.151255 -0.699364 2.268137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373960 0.000000 3 C 2.832797 2.218153 0.000000 4 C 3.138584 2.972497 1.380148 0.000000 5 C 2.411965 2.823647 2.953092 2.201764 0.000000 6 C 1.393682 2.414089 3.149686 2.811108 1.373729 7 H 1.074382 2.114257 3.511535 3.932488 3.358239 8 H 2.123116 1.074154 2.672755 3.739671 3.890154 9 H 3.486720 2.487776 1.073510 2.126829 3.576110 10 H 3.939858 3.639702 2.129307 1.073255 2.458043 11 H 2.126419 3.361380 3.954498 3.480198 2.114438 12 H 3.378800 3.892651 3.729602 2.662169 1.074347 13 H 3.405341 3.606682 2.126275 1.070231 2.490001 14 H 2.914448 2.481202 1.070180 2.129070 3.629492 15 H 2.726244 2.645408 2.900263 2.382678 1.069860 16 H 2.131979 1.070645 2.389338 2.951674 2.653298 6 7 8 9 10 6 C 0.000000 7 H 2.125329 0.000000 8 H 3.378367 2.428203 0.000000 9 H 3.928656 4.214090 2.734463 0.000000 10 H 3.462098 4.841226 4.440025 2.446660 0.000000 11 H 1.074278 2.414585 4.226654 4.843192 4.163129 12 H 2.124302 4.227047 4.954292 4.374846 2.675352 13 H 2.873864 4.013907 4.359558 3.046078 1.809067 14 H 3.461275 3.273024 2.637479 1.810191 3.042813 15 H 2.132157 3.786081 3.680658 3.202264 2.354918 16 H 2.730758 3.053529 1.809760 2.343496 3.309726 11 12 13 14 15 11 H 0.000000 12 H 2.431305 0.000000 13 H 3.218498 2.681745 0.000000 14 H 4.096570 4.404277 2.450323 0.000000 15 H 3.054754 1.805545 3.044639 3.769271 0.000000 16 H 3.790260 3.687595 3.794060 3.024633 2.080243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.304176 0.675605 -0.299627 2 6 0 -0.454425 1.413304 0.488721 3 6 0 1.527155 0.706157 -0.213765 4 6 0 1.529227 -0.673508 -0.250251 5 6 0 -0.401761 -1.409777 0.509325 6 6 0 -1.281287 -0.717835 -0.287408 7 1 0 -1.842212 1.169523 -1.087574 8 1 0 -0.391855 2.477320 0.355446 9 1 0 2.023550 1.217011 0.589382 10 1 0 2.049560 -1.228125 0.507065 11 1 0 -1.806291 -1.244666 -1.062580 12 1 0 -0.314944 -2.476066 0.410778 13 1 0 1.409296 -1.182029 -1.184284 14 1 0 1.429192 1.267362 -1.119710 15 1 0 -0.094935 -1.021760 1.457956 16 1 0 -0.149759 1.057751 1.451551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4368431 3.6240369 2.3571054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4464903920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603081912 A.U. after 14 cycles Convg = 0.4541D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299431 -0.000016369 0.003264168 2 6 0.002659964 0.000201573 -0.003697441 3 6 0.000355106 -0.003170078 -0.001705017 4 6 -0.002503881 0.002635089 0.001409791 5 6 0.001131292 0.002793016 -0.002507811 6 6 -0.000106757 -0.002161005 0.002426485 7 1 -0.000023482 0.000115005 0.000112908 8 1 -0.000798082 -0.000449913 0.000364921 9 1 0.000405043 0.000095634 0.000319816 10 1 -0.000073609 -0.000063515 0.000529505 11 1 -0.000072513 -0.000168367 -0.000013787 12 1 -0.000163402 -0.000058429 -0.000043607 13 1 0.000544454 0.000156691 -0.000158935 14 1 0.000219155 0.000167075 -0.000371352 15 1 -0.000811094 -0.000332630 0.000086313 16 1 -0.000462764 0.000256224 -0.000015956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697441 RMS 0.001361681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003313302 RMS 0.000556935 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 17 18 20 21 22 23 Eigenvalues --- -0.07115 0.00078 0.00899 0.01090 0.01171 Eigenvalues --- 0.01208 0.01691 0.01725 0.01980 0.02081 Eigenvalues --- 0.02281 0.02402 0.02540 0.02730 0.03267 Eigenvalues --- 0.03552 0.03944 0.04199 0.04949 0.05460 Eigenvalues --- 0.05886 0.06453 0.07046 0.08183 0.11470 Eigenvalues --- 0.12451 0.13140 0.15681 0.25574 0.27628 Eigenvalues --- 0.28706 0.29551 0.29859 0.30122 0.30861 Eigenvalues --- 0.35546 0.35663 0.40938 0.41006 0.45935 Eigenvalues --- 0.50023 0.561771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11219 0.12192 0.00095 0.50262 0.00118 R6 R7 R8 R9 R10 1 -0.02339 -0.19282 -0.00253 -0.00437 0.02697 R11 R12 R13 R14 R15 1 0.12754 0.52026 -0.00016 -0.00220 0.10897 R16 R17 R18 R19 R20 1 0.02297 -0.13456 0.00098 -0.02945 0.00044 A1 A2 A3 A4 A5 1 0.01938 0.01050 -0.02488 0.04372 0.02433 A6 A7 A8 A9 A10 1 0.01097 -0.01278 0.01594 -0.01447 -0.02296 A11 A12 A13 A14 A15 1 -0.07527 -0.03963 0.01901 0.04349 -0.01556 A16 A17 A18 A19 A20 1 -0.01048 -0.01575 -0.06694 -0.10594 -0.01092 A21 A22 A23 A24 A25 1 0.00137 0.00708 0.04386 -0.02432 -0.07435 A26 A27 A28 A29 A30 1 -0.03272 -0.01031 -0.01583 -0.01289 -0.10211 A31 A32 A33 A34 A35 1 -0.05932 -0.00897 0.03929 0.00739 0.02088 A36 A37 A38 A39 A40 1 0.01077 0.02124 0.02427 -0.02700 0.00642 A41 A42 D1 D2 D3 1 0.15964 0.13696 -0.03293 -0.00696 0.13663 D4 D5 D6 D7 D8 1 -0.05447 -0.02850 0.11509 -0.00195 -0.02079 D9 D10 D11 D12 D13 1 0.02399 0.00515 0.05588 0.04858 0.06762 D14 D15 D16 D17 D18 1 0.05113 0.01586 0.00856 0.02760 0.01111 D19 D20 D21 D22 D23 1 -0.00852 0.13072 -0.00382 0.02225 -0.07437 D24 D25 D26 D27 D28 1 -0.03285 -0.00679 -0.10340 0.07917 0.10523 D29 D30 D31 D32 D33 1 0.00862 -0.10717 -0.13296 0.02511 -0.11330 D34 D35 D36 D37 D38 1 -0.03926 0.00333 -0.04126 0.00133 -0.05513 D39 D40 D41 D42 D43 1 -0.01254 -0.04407 -0.00148 0.10865 0.13706 D44 D45 D46 D47 D48 1 -0.00953 0.11991 0.04521 0.05984 -0.00101 D49 D50 D51 D52 D53 1 0.01361 -0.14807 -0.13344 0.02103 -0.11897 RFO step: Lambda0=6.899310652D-06 Lambda=-2.54239622D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01187060 RMS(Int)= 0.00011134 Iteration 2 RMS(Cart)= 0.00011093 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59641 -0.00331 0.00000 -0.01053 -0.01049 2.58592 R2 2.63368 0.00011 0.00000 0.00256 0.00260 2.63628 R3 2.03029 0.00003 0.00000 0.00021 0.00021 2.03050 R4 4.19170 -0.00036 0.00000 -0.00770 -0.00766 4.18404 R5 2.02986 -0.00005 0.00000 0.00010 0.00010 2.02996 R6 2.02323 -0.00018 0.00000 -0.00026 -0.00024 2.02298 R7 2.60810 -0.00291 0.00000 -0.01196 -0.01191 2.59620 R8 2.02864 0.00021 0.00000 0.00092 0.00092 2.02957 R9 2.02235 0.00033 0.00000 0.00158 0.00158 2.02393 R10 5.48070 -0.00067 0.00000 0.00881 0.00872 5.48943 R11 4.51519 0.00036 0.00000 0.00343 0.00345 4.51864 R12 4.16073 -0.00016 0.00000 0.00110 0.00105 4.16178 R13 2.02816 0.00033 0.00000 0.00123 0.00123 2.02938 R14 2.02244 0.00046 0.00000 0.00168 0.00168 2.02413 R15 4.50261 0.00049 0.00000 -0.00220 -0.00210 4.50051 R16 5.57785 -0.00086 0.00000 -0.01933 -0.01939 5.55847 R17 2.59597 -0.00299 0.00000 -0.00907 -0.00908 2.58690 R18 2.03022 -0.00002 0.00000 -0.00027 -0.00027 2.02995 R19 2.02174 0.00029 0.00000 0.00135 0.00133 2.02308 R20 2.03009 0.00000 0.00000 0.00029 0.00029 2.03038 A1 2.11956 0.00037 0.00000 0.00023 0.00024 2.11980 A2 2.07567 -0.00033 0.00000 -0.00007 -0.00007 2.07559 A3 2.06496 -0.00004 0.00000 -0.00003 -0.00004 2.06492 A4 1.77177 -0.00023 0.00000 0.00465 0.00462 1.77639 A5 2.09057 0.00018 0.00000 0.00433 0.00422 2.09478 A6 2.11027 -0.00001 0.00000 -0.00296 -0.00297 2.10730 A7 1.79718 0.00041 0.00000 0.00940 0.00942 1.80661 A8 2.00861 -0.00041 0.00000 -0.00992 -0.01004 1.99858 A9 1.90541 0.00015 0.00000 0.00063 0.00049 1.90590 A10 1.59524 0.00009 0.00000 -0.00130 -0.00125 1.59399 A11 1.58994 0.00005 0.00000 0.00494 0.00504 1.59498 A12 1.05612 -0.00011 0.00000 -0.00434 -0.00430 1.05182 A13 2.08839 0.00002 0.00000 0.00214 0.00215 2.09054 A14 2.09668 -0.00024 0.00000 -0.00209 -0.00213 2.09455 A15 2.01099 0.00010 0.00000 -0.00204 -0.00202 2.00897 A16 1.68192 0.00002 0.00000 0.01831 0.01830 1.70022 A17 1.30058 0.00006 0.00000 0.00649 0.00658 1.30716 A18 2.41761 -0.00009 0.00000 -0.01294 -0.01297 2.40465 A19 2.03600 -0.00003 0.00000 0.00720 0.00720 2.04320 A20 0.78612 0.00000 0.00000 -0.00352 -0.00345 0.78267 A21 1.90059 0.00022 0.00000 0.00228 0.00216 1.90275 A22 2.09284 -0.00008 0.00000 -0.00141 -0.00139 2.09146 A23 2.09196 -0.00018 0.00000 0.00113 0.00107 2.09303 A24 1.57975 0.00010 0.00000 0.00237 0.00240 1.58216 A25 1.61472 -0.00002 0.00000 -0.00311 -0.00300 1.61172 A26 1.04531 0.00001 0.00000 0.00290 0.00293 1.04824 A27 2.00933 0.00013 0.00000 -0.00049 -0.00046 2.00887 A28 1.31715 0.00000 0.00000 -0.00431 -0.00426 1.31289 A29 1.74370 -0.00007 0.00000 -0.01686 -0.01687 1.72683 A30 2.07129 0.00000 0.00000 -0.00411 -0.00409 2.06719 A31 2.37191 -0.00001 0.00000 0.01541 0.01538 2.38729 A32 0.77365 0.00003 0.00000 0.00042 0.00048 0.77413 A33 1.76500 -0.00025 0.00000 0.01094 0.01085 1.77586 A34 1.80223 0.00030 0.00000 0.00295 0.00293 1.80516 A35 2.09261 0.00027 0.00000 0.00429 0.00424 2.09685 A36 2.11203 -0.00028 0.00000 -0.01182 -0.01181 2.10022 A37 2.00217 -0.00014 0.00000 0.00176 0.00171 2.00388 A38 2.11672 0.00031 0.00000 0.00031 0.00026 2.11698 A39 2.06686 -0.00008 0.00000 -0.00118 -0.00116 2.06570 A40 2.07644 -0.00026 0.00000 0.00071 0.00074 2.07718 A41 1.43577 -0.00064 0.00000 -0.00601 -0.00608 1.42969 A42 1.40824 -0.00064 0.00000 0.00195 0.00189 1.41012 D1 1.02387 -0.00012 0.00000 -0.00275 -0.00281 1.02106 D2 2.98502 0.00031 0.00000 0.01414 0.01416 2.99918 D3 -0.57936 -0.00045 0.00000 -0.01151 -0.01152 -0.59088 D4 -1.88507 -0.00008 0.00000 -0.00336 -0.00341 -1.88848 D5 0.07607 0.00035 0.00000 0.01353 0.01356 0.08963 D6 2.79488 -0.00041 0.00000 -0.01212 -0.01212 2.78276 D7 -0.00623 -0.00008 0.00000 0.00090 0.00089 -0.00534 D8 -2.91587 0.00009 0.00000 0.00161 0.00161 -2.91425 D9 2.90409 -0.00016 0.00000 0.00150 0.00148 2.90557 D10 -0.00554 0.00002 0.00000 0.00221 0.00221 -0.00334 D11 -0.84179 0.00023 0.00000 -0.01767 -0.01765 -0.85944 D12 -2.97413 0.00013 0.00000 -0.01960 -0.01958 -2.99371 D13 1.29732 0.00003 0.00000 -0.01769 -0.01769 1.27962 D14 -1.28948 0.00011 0.00000 0.00236 0.00241 -1.28707 D15 -3.01554 -0.00005 0.00000 -0.02823 -0.02822 -3.04376 D16 1.13530 -0.00014 0.00000 -0.03015 -0.03015 1.10515 D17 -0.87644 -0.00025 0.00000 -0.02824 -0.02826 -0.90470 D18 2.81995 -0.00017 0.00000 -0.00820 -0.00816 2.81179 D19 1.31918 0.00035 0.00000 0.01231 0.01227 1.33145 D20 -2.22652 -0.00025 0.00000 -0.00902 -0.00891 -2.23544 D21 -0.05082 0.00009 0.00000 0.02548 0.02548 -0.02534 D22 -1.83098 -0.00015 0.00000 0.02169 0.02171 -1.80927 D23 1.77269 0.00012 0.00000 0.02370 0.02371 1.79640 D24 1.74973 0.00031 0.00000 0.02533 0.02529 1.77502 D25 -0.03043 0.00007 0.00000 0.02153 0.02153 -0.00891 D26 -2.70995 0.00033 0.00000 0.02354 0.02353 -2.68642 D27 -1.84879 0.00005 0.00000 0.01988 0.01986 -1.82893 D28 2.65423 -0.00019 0.00000 0.01608 0.01609 2.67033 D29 -0.02528 0.00007 0.00000 0.01809 0.01810 -0.00719 D30 1.65666 -0.00002 0.00000 0.01024 0.01023 1.66689 D31 -3.09059 0.00005 0.00000 -0.00226 -0.00234 -3.09293 D32 0.73742 -0.00006 0.00000 -0.01286 -0.01277 0.72465 D33 2.13504 -0.00002 0.00000 0.01209 0.01209 2.14714 D34 0.93448 -0.00048 0.00000 -0.02845 -0.02850 0.90597 D35 3.10968 -0.00016 0.00000 -0.01791 -0.01793 3.09175 D36 3.06405 -0.00047 0.00000 -0.02849 -0.02852 3.03552 D37 -1.04394 -0.00016 0.00000 -0.01795 -0.01795 -1.06189 D38 -1.20890 -0.00033 0.00000 -0.02895 -0.02895 -1.23785 D39 0.96630 -0.00002 0.00000 -0.01841 -0.01838 0.94792 D40 1.29833 -0.00033 0.00000 -0.00722 -0.00728 1.29105 D41 -2.80966 -0.00002 0.00000 0.00332 0.00330 -2.80636 D42 -1.67706 0.00015 0.00000 0.00624 0.00624 -1.67082 D43 3.12622 -0.00001 0.00000 -0.00729 -0.00724 3.11898 D44 -0.65951 0.00013 0.00000 -0.01560 -0.01572 -0.67523 D45 -2.16060 0.00010 0.00000 0.00831 0.00833 -2.15227 D46 -1.04186 0.00035 0.00000 0.01233 0.01240 -1.02945 D47 1.86654 0.00020 0.00000 0.01137 0.01142 1.87796 D48 -3.00542 0.00003 0.00000 -0.00095 -0.00094 -3.00636 D49 -0.09703 -0.00012 0.00000 -0.00191 -0.00192 -0.09895 D50 0.56762 0.00048 0.00000 0.01403 0.01401 0.58163 D51 -2.80717 0.00032 0.00000 0.01307 0.01303 -2.79415 D52 -1.32463 -0.00027 0.00000 -0.01072 -0.01065 -1.33528 D53 2.22749 0.00005 0.00000 0.00273 0.00273 2.23022 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.042262 0.001800 NO RMS Displacement 0.011865 0.001200 NO Predicted change in Energy=-1.258280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094469 -0.043165 0.260621 2 6 0 0.017462 0.129996 1.615846 3 6 0 2.144375 -0.020578 2.212339 4 6 0 2.694932 -1.143119 1.642910 5 6 0 1.141920 -2.200168 0.493562 6 6 0 0.647701 -1.196728 -0.295624 7 1 0 -0.075431 0.801323 -0.381650 8 1 0 -0.290170 1.076486 2.020124 9 1 0 1.878111 -0.026130 3.252794 10 1 0 2.864131 -2.017989 2.242280 11 1 0 0.879343 -1.196857 -1.344787 12 1 0 1.674533 -3.021528 0.051289 13 1 0 3.329219 -1.050627 0.784758 14 1 0 2.354779 0.946199 1.802277 15 1 0 0.691431 -2.414718 1.440736 16 1 0 -0.146179 -0.704805 2.265718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368411 0.000000 3 C 2.830517 2.214099 0.000000 4 C 3.143729 2.964861 1.373848 0.000000 5 C 2.409166 2.820212 2.951224 2.202318 0.000000 6 C 1.395057 2.410626 3.148530 2.819919 1.368926 7 H 1.074494 2.109336 3.511672 3.943934 3.355129 8 H 2.120712 1.074207 2.677220 3.738953 3.888154 9 H 3.483500 2.483141 1.074000 2.122872 3.589120 10 H 3.936741 3.620743 2.123345 1.073904 2.461141 11 H 2.127055 3.356892 3.954375 3.496511 2.110712 12 H 3.378028 3.889194 3.727813 2.665126 1.074204 13 H 3.428310 3.612799 2.121990 1.071121 2.488075 14 H 2.909389 2.482739 1.071017 2.122817 3.617097 15 H 2.715382 2.638270 2.904879 2.381566 1.070565 16 H 2.125110 1.070516 2.391161 2.941414 2.652517 6 7 8 9 10 6 C 0.000000 7 H 2.126624 0.000000 8 H 3.377839 2.427004 0.000000 9 H 3.933889 4.208348 2.727028 0.000000 10 H 3.468139 4.845055 4.424335 2.441490 0.000000 11 H 1.074430 2.414943 4.225929 4.848288 4.180992 12 H 2.122411 4.226583 4.952786 4.389019 2.687504 13 H 2.894670 4.047453 4.376153 3.040808 1.810101 14 H 3.450717 3.270543 2.657101 1.810148 3.039646 15 H 2.121405 3.775194 3.672566 3.224456 2.349573 16 H 2.726299 3.046635 1.803898 2.352163 3.284352 11 12 13 14 15 11 H 0.000000 12 H 2.431210 0.000000 13 H 3.249345 2.675895 0.000000 14 H 4.083334 4.389938 2.443808 0.000000 15 H 3.045921 1.807006 3.041213 3.767387 0.000000 16 H 3.785439 3.685905 3.793577 3.032389 2.075088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.303900 0.679225 -0.293995 2 6 0 -0.449561 1.409159 0.486935 3 6 0 1.525590 0.702537 -0.221373 4 6 0 1.534474 -0.671176 -0.238468 5 6 0 -0.404703 -1.410673 0.498378 6 6 0 -1.284679 -0.715681 -0.286853 7 1 0 -1.847313 1.177378 -1.075713 8 1 0 -0.391773 2.475306 0.368980 9 1 0 2.025681 1.229391 0.569708 10 1 0 2.048122 -1.211740 0.534336 11 1 0 -1.816377 -1.237323 -1.061183 12 1 0 -0.319131 -2.476856 0.399157 13 1 0 1.430956 -1.194637 -1.167216 14 1 0 1.421879 1.248963 -1.136655 15 1 0 -0.107086 -1.022753 1.450772 16 1 0 -0.148289 1.051925 1.450067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4566018 3.6231197 2.3562142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6645551789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603167861 A.U. after 11 cycles Convg = 0.8447D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301062 -0.000174916 -0.001691802 2 6 -0.000642686 0.000227417 0.001572641 3 6 -0.000774611 0.002177715 0.000861771 4 6 0.000824165 -0.001789873 -0.000688095 5 6 -0.000402514 -0.000822457 0.000477543 6 6 -0.000263068 0.001237599 -0.000860088 7 1 0.000178937 -0.000028766 -0.000096538 8 1 0.000089559 0.000174354 -0.000103794 9 1 -0.000137154 -0.000032259 -0.000184824 10 1 0.000024027 0.000159898 0.000064605 11 1 0.000027048 0.000130656 0.000002801 12 1 0.000022279 0.000051924 -0.000020081 13 1 -0.000213507 -0.000145963 0.000016392 14 1 -0.000044343 -0.000151360 0.000000116 15 1 0.000483476 -0.000760063 0.000280383 16 1 0.000527330 -0.000253907 0.000368969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177715 RMS 0.000668142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001659692 RMS 0.000293815 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 20 21 22 23 24 Eigenvalues --- -0.07293 -0.00343 0.01013 0.01092 0.01201 Eigenvalues --- 0.01255 0.01695 0.01748 0.01990 0.02091 Eigenvalues --- 0.02295 0.02404 0.02596 0.03034 0.03262 Eigenvalues --- 0.03769 0.03988 0.04451 0.04872 0.05499 Eigenvalues --- 0.05885 0.06444 0.07050 0.08190 0.11441 Eigenvalues --- 0.12448 0.13138 0.15685 0.27257 0.27640 Eigenvalues --- 0.28709 0.29550 0.29878 0.30384 0.30922 Eigenvalues --- 0.35546 0.35662 0.40938 0.41006 0.46221 Eigenvalues --- 0.49959 0.562701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11177 0.12110 0.00088 0.50128 0.00087 R6 R7 R8 R9 R10 1 -0.02329 -0.19120 -0.00242 -0.00452 0.03568 R11 R12 R13 R14 R15 1 0.12744 0.51746 0.00004 -0.00214 0.12244 R16 R17 R18 R19 R20 1 0.02516 -0.13457 0.00121 -0.02975 0.00033 A1 A2 A3 A4 A5 1 0.01902 0.01004 -0.02450 0.03926 0.02230 A6 A7 A8 A9 A10 1 0.01263 -0.02011 0.02412 -0.01678 -0.02225 A11 A12 A13 A14 A15 1 -0.07446 -0.03936 0.01539 0.04394 -0.01118 A16 A17 A18 A19 A20 1 -0.02252 -0.01937 -0.05798 -0.10505 -0.01258 A21 A22 A23 A24 A25 1 0.00234 0.00694 0.04256 -0.02495 -0.07445 A26 A27 A28 A29 A30 1 -0.03605 -0.00868 -0.01261 -0.00527 -0.10293 A31 A32 A33 A34 A35 1 -0.07020 -0.01041 0.02820 0.00465 0.01746 A36 A37 A38 A39 A40 1 0.01924 0.02063 0.02348 -0.02566 0.00535 A41 A42 D1 D2 D3 1 0.15562 0.13409 -0.02783 -0.01409 0.14374 D4 D5 D6 D7 D8 1 -0.04734 -0.03360 0.12423 -0.00198 -0.01807 D9 D10 D11 D12 D13 1 0.02181 0.00572 0.06069 0.05760 0.07238 D14 D15 D16 D17 D18 1 0.04655 0.02711 0.02402 0.03880 0.01296 D19 D20 D21 D22 D23 1 -0.01528 0.13415 -0.01734 0.00893 -0.08804 D24 D25 D26 D27 D28 1 -0.04888 -0.02261 -0.11958 0.06581 0.09208 D29 D30 D31 D32 D33 1 -0.00489 -0.11045 -0.12949 0.02982 -0.11718 D34 D35 D36 D37 D38 1 -0.02405 0.00971 -0.02633 0.00743 -0.03865 D39 D40 D41 D42 D43 1 -0.00489 -0.03800 -0.00423 0.10022 0.13365 D44 D45 D46 D47 D48 1 -0.01174 0.11112 0.03655 0.04873 0.00207 D49 D50 D51 D52 D53 1 0.01425 -0.15027 -0.13809 0.02317 -0.12073 RFO step: Lambda0=6.597106025D-06 Lambda=-3.49571218D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.042 Iteration 1 RMS(Cart)= 0.02887085 RMS(Int)= 0.00060873 Iteration 2 RMS(Cart)= 0.00060137 RMS(Int)= 0.00029004 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00029004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58592 0.00166 0.00000 0.00866 0.00875 2.59468 R2 2.63628 -0.00031 0.00000 -0.00186 -0.00169 2.63458 R3 2.03050 0.00001 0.00000 -0.00027 -0.00027 2.03023 R4 4.18404 -0.00024 0.00000 -0.01019 -0.01010 4.17394 R5 2.02996 0.00009 0.00000 0.00052 0.00052 2.03048 R6 2.02298 0.00045 0.00000 0.00135 0.00152 2.02450 R7 2.59620 0.00160 0.00000 0.00919 0.00967 2.60587 R8 2.02957 -0.00014 0.00000 -0.00131 -0.00131 2.02825 R9 2.02393 -0.00015 0.00000 -0.00127 -0.00127 2.02266 R10 5.48943 0.00069 0.00000 0.05381 0.05328 5.54270 R11 4.51864 -0.00038 0.00000 -0.00693 -0.00658 4.51206 R12 4.16178 -0.00004 0.00000 0.02983 0.03008 4.19186 R13 2.02938 -0.00009 0.00000 -0.00122 -0.00122 2.02817 R14 2.02413 -0.00015 0.00000 -0.00208 -0.00208 2.02205 R15 4.50051 -0.00023 0.00000 -0.00653 -0.00638 4.49412 R16 5.55847 0.00032 0.00000 -0.05143 -0.05208 5.50638 R17 2.58690 0.00142 0.00000 0.00529 0.00538 2.59228 R18 2.02995 -0.00002 0.00000 0.00006 0.00006 2.03001 R19 2.02308 0.00024 0.00000 0.00037 0.00058 2.02365 R20 2.03038 0.00000 0.00000 -0.00012 -0.00012 2.03026 A1 2.11980 -0.00008 0.00000 -0.00160 -0.00155 2.11825 A2 2.07559 0.00016 0.00000 0.00101 0.00099 2.07659 A3 2.06492 -0.00007 0.00000 0.00062 0.00055 2.06547 A4 1.77639 0.00002 0.00000 -0.00648 -0.00697 1.76942 A5 2.09478 -0.00007 0.00000 -0.00186 -0.00184 2.09295 A6 2.10730 0.00007 0.00000 0.00505 0.00536 2.11266 A7 1.80661 -0.00011 0.00000 -0.00196 -0.00166 1.80495 A8 1.99858 0.00012 0.00000 0.00053 0.00020 1.99878 A9 1.90590 -0.00004 0.00000 -0.00016 -0.00101 1.90489 A10 1.59399 0.00000 0.00000 -0.01382 -0.01363 1.58036 A11 1.59498 -0.00010 0.00000 0.00980 0.01049 1.60547 A12 1.05182 0.00019 0.00000 -0.00393 -0.00357 1.04825 A13 2.09054 -0.00009 0.00000 0.00311 0.00320 2.09374 A14 2.09455 0.00016 0.00000 0.00035 0.00011 2.09467 A15 2.00897 -0.00002 0.00000 -0.00184 -0.00167 2.00730 A16 1.70022 0.00001 0.00000 0.04010 0.04011 1.74033 A17 1.30716 -0.00008 0.00000 0.00657 0.00715 1.31431 A18 2.40465 0.00006 0.00000 -0.03213 -0.03244 2.37221 A19 2.04320 0.00004 0.00000 0.01733 0.01734 2.06055 A20 0.78267 0.00010 0.00000 -0.00467 -0.00417 0.77850 A21 1.90275 -0.00009 0.00000 -0.00106 -0.00205 1.90070 A22 2.09146 -0.00004 0.00000 -0.00312 -0.00304 2.08842 A23 2.09303 0.00007 0.00000 0.00373 0.00349 2.09652 A24 1.58216 0.00014 0.00000 0.01111 0.01130 1.59346 A25 1.61172 -0.00011 0.00000 -0.01656 -0.01572 1.59600 A26 1.04824 0.00013 0.00000 0.00614 0.00651 1.05474 A27 2.00887 0.00000 0.00000 0.00243 0.00259 2.01147 A28 1.31289 -0.00001 0.00000 -0.01462 -0.01394 1.29896 A29 1.72683 -0.00002 0.00000 -0.04298 -0.04300 1.68384 A30 2.06719 -0.00006 0.00000 -0.02256 -0.02274 2.04445 A31 2.38729 0.00007 0.00000 0.03147 0.03115 2.41844 A32 0.77413 0.00014 0.00000 0.00919 0.00978 0.78392 A33 1.77586 0.00004 0.00000 0.00525 0.00486 1.78072 A34 1.80516 -0.00010 0.00000 0.00151 0.00186 1.80702 A35 2.09685 -0.00007 0.00000 -0.00160 -0.00159 2.09526 A36 2.10022 0.00033 0.00000 0.00933 0.00964 2.10986 A37 2.00388 -0.00016 0.00000 -0.00318 -0.00353 2.00035 A38 2.11698 -0.00005 0.00000 0.00166 0.00170 2.11868 A39 2.06570 -0.00006 0.00000 -0.00036 -0.00042 2.06528 A40 2.07718 0.00013 0.00000 0.00026 0.00022 2.07740 A41 1.42969 0.00012 0.00000 -0.00961 -0.01002 1.41967 A42 1.41012 0.00023 0.00000 0.02263 0.02239 1.43251 D1 1.02106 0.00010 0.00000 0.01143 0.01113 1.03219 D2 2.99918 -0.00005 0.00000 0.00344 0.00322 3.00239 D3 -0.59088 0.00028 0.00000 0.01311 0.01295 -0.57793 D4 -1.88848 0.00011 0.00000 0.01122 0.01108 -1.87740 D5 0.08963 -0.00004 0.00000 0.00323 0.00317 0.09280 D6 2.78276 0.00029 0.00000 0.01290 0.01290 2.79566 D7 -0.00534 0.00004 0.00000 0.01117 0.01116 0.00582 D8 -2.91425 -0.00002 0.00000 0.00348 0.00361 -2.91065 D9 2.90557 0.00007 0.00000 0.01144 0.01127 2.91684 D10 -0.00334 0.00001 0.00000 0.00374 0.00371 0.00038 D11 -0.85944 -0.00016 0.00000 -0.06371 -0.06365 -0.92309 D12 -2.99371 -0.00005 0.00000 -0.06116 -0.06114 -3.05485 D13 1.27962 -0.00003 0.00000 -0.05917 -0.05926 1.22037 D14 -1.28707 -0.00005 0.00000 -0.00679 -0.00663 -1.29370 D15 -3.04376 -0.00004 0.00000 -0.05796 -0.05788 -3.10164 D16 1.10515 0.00006 0.00000 -0.05541 -0.05537 1.04978 D17 -0.90470 0.00008 0.00000 -0.05341 -0.05349 -0.95819 D18 2.81179 0.00006 0.00000 -0.00103 -0.00086 2.81093 D19 1.33145 -0.00030 0.00000 -0.00182 -0.00196 1.32949 D20 -2.23544 -0.00004 0.00000 0.00669 0.00670 -2.22874 D21 -0.02534 0.00009 0.00000 0.06982 0.06972 0.04438 D22 -1.80927 -0.00001 0.00000 0.05814 0.05844 -1.75083 D23 1.79640 -0.00008 0.00000 0.05012 0.05031 1.84671 D24 1.77502 0.00003 0.00000 0.05392 0.05355 1.82858 D25 -0.00891 -0.00007 0.00000 0.04225 0.04227 0.03336 D26 -2.68642 -0.00014 0.00000 0.03423 0.03413 -2.65228 D27 -1.82893 0.00016 0.00000 0.05744 0.05716 -1.77177 D28 2.67033 0.00006 0.00000 0.04576 0.04588 2.71620 D29 -0.00719 -0.00001 0.00000 0.03774 0.03774 0.03056 D30 1.66689 -0.00020 0.00000 0.00284 0.00281 1.66970 D31 -3.09293 -0.00017 0.00000 -0.03702 -0.03727 -3.13019 D32 0.72465 -0.00024 0.00000 -0.05935 -0.05864 0.66601 D33 2.14714 -0.00011 0.00000 0.00563 0.00559 2.15273 D34 0.90597 0.00004 0.00000 -0.06115 -0.06116 0.84481 D35 3.09175 -0.00006 0.00000 -0.05998 -0.05998 3.03177 D36 3.03552 0.00003 0.00000 -0.06017 -0.06024 2.97529 D37 -1.06189 -0.00007 0.00000 -0.05900 -0.05906 -1.12094 D38 -1.23785 0.00004 0.00000 -0.05771 -0.05768 -1.29553 D39 0.94792 -0.00006 0.00000 -0.05654 -0.05650 0.89143 D40 1.29105 0.00015 0.00000 -0.00339 -0.00369 1.28736 D41 -2.80636 0.00004 0.00000 -0.00223 -0.00251 -2.80887 D42 -1.67082 0.00008 0.00000 0.01964 0.01959 -1.65123 D43 3.11898 -0.00012 0.00000 -0.01998 -0.01963 3.09935 D44 -0.67523 -0.00003 0.00000 -0.04684 -0.04742 -0.72264 D45 -2.15227 -0.00001 0.00000 0.01955 0.01956 -2.13271 D46 -1.02945 -0.00010 0.00000 0.00612 0.00642 -1.02304 D47 1.87796 -0.00007 0.00000 0.01378 0.01394 1.89190 D48 -3.00636 0.00003 0.00000 0.00120 0.00133 -3.00503 D49 -0.09895 0.00006 0.00000 0.00886 0.00886 -0.09009 D50 0.58163 -0.00019 0.00000 -0.00970 -0.00963 0.57200 D51 -2.79415 -0.00016 0.00000 -0.00204 -0.00210 -2.79625 D52 -1.33528 0.00031 0.00000 0.01419 0.01412 -1.32115 D53 2.23022 0.00010 0.00000 0.00367 0.00348 2.23370 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.127024 0.001800 NO RMS Displacement 0.028876 0.001200 NO Predicted change in Energy=-2.987383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088369 -0.041163 0.267005 2 6 0 0.017110 0.116020 1.629159 3 6 0 2.149195 -0.002703 2.193703 4 6 0 2.692485 -1.156171 1.668444 5 6 0 1.143179 -2.200521 0.472807 6 6 0 0.647560 -1.183821 -0.303368 7 1 0 -0.091408 0.808713 -0.365154 8 1 0 -0.298805 1.055309 2.044423 9 1 0 1.886930 0.041088 3.233550 10 1 0 2.821973 -2.016345 2.297110 11 1 0 0.877193 -1.169695 -1.352811 12 1 0 1.681019 -3.011495 0.017796 13 1 0 3.348028 -1.104962 0.824294 14 1 0 2.360434 0.943463 1.740067 15 1 0 0.702101 -2.433893 1.420306 16 1 0 -0.124736 -0.726231 2.275862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373043 0.000000 3 C 2.821461 2.208753 0.000000 4 C 3.160489 2.962709 1.378967 0.000000 5 C 2.412012 2.823392 2.967146 2.218235 0.000000 6 C 1.394162 2.412823 3.144092 2.840867 1.371774 7 H 1.074353 2.113975 3.496634 3.968167 3.358850 8 H 2.123998 1.074482 2.671025 3.738959 3.892264 9 H 3.470155 2.464937 1.073304 2.128827 3.633137 10 H 3.936402 3.586140 2.125578 1.073261 2.486032 11 H 2.125942 3.359308 3.944315 3.524692 2.113346 12 H 3.379573 3.891842 3.742538 2.681404 1.074238 13 H 3.473847 3.637804 2.127782 1.070022 2.486997 14 H 2.881263 2.487595 1.070345 2.126934 3.601707 15 H 2.726156 2.648563 2.933072 2.378187 1.070872 16 H 2.133128 1.071322 2.387678 2.913853 2.651819 6 7 8 9 10 6 C 0.000000 7 H 2.126049 0.000000 8 H 3.379561 2.431026 0.000000 9 H 3.942871 4.177768 2.687026 0.000000 10 H 3.490509 4.853493 4.386134 2.446274 0.000000 11 H 1.074366 2.414073 4.227861 4.849771 4.221482 12 H 2.124047 4.228728 4.956391 4.438664 2.736306 13 H 2.927520 4.111771 4.410768 3.041834 1.810121 14 H 3.410997 3.234446 2.678935 1.808032 3.046930 15 H 2.129954 3.785766 3.683187 3.288952 2.331735 16 H 2.730980 3.054854 1.804924 2.356427 3.216822 11 12 13 14 15 11 H 0.000000 12 H 2.432474 0.000000 13 H 3.293783 2.657861 0.000000 14 H 4.028813 4.366866 2.451536 0.000000 15 H 3.052709 1.805253 3.020301 3.776089 0.000000 16 H 3.790486 3.685382 3.782932 3.041550 2.081285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.297926 -0.696868 -0.286199 2 6 0 0.427513 -1.406843 0.503462 3 6 0 -1.523270 -0.693482 -0.247636 4 6 0 -1.543594 0.684958 -0.215387 5 6 0 0.429397 1.416497 0.486555 6 6 0 1.296086 0.697254 -0.296581 7 1 0 1.838209 -1.211965 -1.058859 8 1 0 0.359188 -2.474178 0.400320 9 1 0 -2.032728 -1.255014 0.512046 10 1 0 -2.044201 1.190040 0.588462 11 1 0 1.834791 1.202037 -1.077128 12 1 0 0.358016 2.482127 0.371124 13 1 0 -1.458392 1.244644 -1.123374 14 1 0 -1.394011 -1.205422 -1.178682 15 1 0 0.120343 1.049932 1.444095 16 1 0 0.114435 -1.031306 1.456712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442229 3.6085007 2.3484782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3247135353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603116131 A.U. after 14 cycles Convg = 0.4391D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162318 -0.000025775 0.003342938 2 6 0.000170278 0.000245940 -0.002455181 3 6 0.001030372 -0.002663727 -0.001310463 4 6 -0.002087819 0.003344871 0.001275224 5 6 -0.000335584 0.001233547 -0.000766539 6 6 0.000643641 -0.002047453 0.001492099 7 1 0.000041265 0.000137966 0.000181699 8 1 0.000047728 0.000023694 -0.000189020 9 1 -0.000287959 -0.000556712 0.000253101 10 1 0.000478167 -0.000112432 0.000340796 11 1 0.000170197 -0.000107919 0.000041361 12 1 0.000091319 0.000133563 -0.000128588 13 1 -0.000110466 0.000138417 -0.000709216 14 1 0.000736479 0.000162687 -0.000142248 15 1 -0.000426297 -0.000053408 -0.000528379 16 1 0.000001000 0.000146740 -0.000697582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344871 RMS 0.001085021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003149727 RMS 0.000526844 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 Eigenvalues --- -0.07138 0.00172 0.00982 0.01084 0.01199 Eigenvalues --- 0.01266 0.01706 0.01741 0.02013 0.02093 Eigenvalues --- 0.02367 0.02397 0.02618 0.02975 0.03267 Eigenvalues --- 0.03695 0.03981 0.04437 0.04755 0.05511 Eigenvalues --- 0.05942 0.06489 0.07045 0.08195 0.11335 Eigenvalues --- 0.12463 0.13063 0.15730 0.27612 0.28240 Eigenvalues --- 0.28735 0.29624 0.29947 0.30620 0.31024 Eigenvalues --- 0.35546 0.35664 0.40937 0.41004 0.46606 Eigenvalues --- 0.50060 0.563071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10946 0.12198 0.00082 0.49771 0.00102 R6 R7 R8 R9 R10 1 -0.02296 -0.18525 -0.00269 -0.00480 0.05301 R11 R12 R13 R14 R15 1 0.10998 0.52394 0.00003 -0.00233 0.12333 R16 R17 R18 R19 R20 1 -0.00802 -0.13406 0.00095 -0.03336 0.00025 A1 A2 A3 A4 A5 1 0.02206 0.00954 -0.02645 0.04069 0.02581 A6 A7 A8 A9 A10 1 0.01164 -0.01723 0.02143 -0.02113 -0.02112 A11 A12 A13 A14 A15 1 -0.07046 -0.04293 0.01133 0.04184 -0.00523 A16 A17 A18 A19 A20 1 -0.01289 -0.01597 -0.06654 -0.09666 -0.01671 A21 A22 A23 A24 A25 1 0.00624 0.00573 0.04002 -0.02362 -0.07901 A26 A27 A28 A29 A30 1 -0.03375 -0.00562 -0.01210 -0.01657 -0.11102 A31 A32 A33 A34 A35 1 -0.06741 -0.00930 0.02774 0.00579 0.02174 A36 A37 A38 A39 A40 1 0.01326 0.02042 0.02044 -0.02545 0.00787 A41 A42 D1 D2 D3 1 0.15609 0.14674 -0.02364 -0.00428 0.15646 D4 D5 D6 D7 D8 1 -0.04581 -0.02644 0.13430 -0.00074 -0.01613 D9 D10 D11 D12 D13 1 0.02587 0.01048 0.04406 0.04542 0.05344 D14 D15 D16 D17 D18 1 0.04718 0.00505 0.00641 0.01443 0.00817 D19 D20 D21 D22 D23 1 -0.02297 0.13087 -0.00345 0.01912 -0.07883 D24 D25 D26 D27 D28 1 -0.03847 -0.01590 -0.11385 0.07869 0.10126 D29 D30 D31 D32 D33 1 0.00331 -0.10511 -0.13183 0.01248 -0.10798 D34 D35 D36 D37 D38 1 -0.04108 -0.00196 -0.04324 -0.00413 -0.05270 D39 D40 D41 D42 D43 1 -0.01359 -0.03909 0.00003 0.10201 0.12444 D44 D45 D46 D47 D48 1 -0.02655 0.11897 0.03974 0.05106 0.00187 D49 D50 D51 D52 D53 1 0.01319 -0.15050 -0.13918 0.02474 -0.12030 RFO step: Lambda0=1.526745788D-05 Lambda=-1.89756923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01874096 RMS(Int)= 0.00025403 Iteration 2 RMS(Cart)= 0.00025685 RMS(Int)= 0.00011803 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59468 -0.00315 0.00000 -0.00530 -0.00525 2.58943 R2 2.63458 0.00058 0.00000 0.00014 0.00021 2.63479 R3 2.03023 0.00000 0.00000 0.00017 0.00017 2.03041 R4 4.17394 0.00006 0.00000 0.00158 0.00163 4.17557 R5 2.03048 -0.00007 0.00000 -0.00032 -0.00032 2.03016 R6 2.02450 -0.00047 0.00000 -0.00038 -0.00031 2.02420 R7 2.60587 -0.00302 0.00000 -0.00578 -0.00558 2.60029 R8 2.02825 0.00029 0.00000 0.00081 0.00081 2.02906 R9 2.02266 0.00035 0.00000 0.00075 0.00075 2.02340 R10 5.54270 -0.00047 0.00000 -0.01915 -0.01937 5.52333 R11 4.51206 0.00044 0.00000 0.00023 0.00037 4.51242 R12 4.19186 -0.00020 0.00000 -0.01702 -0.01691 4.17495 R13 2.02817 0.00035 0.00000 0.00105 0.00105 2.02922 R14 2.02205 0.00050 0.00000 0.00153 0.00153 2.02358 R15 4.49412 0.00059 0.00000 0.01317 0.01323 4.50736 R16 5.50638 -0.00075 0.00000 0.02727 0.02701 5.53339 R17 2.59228 -0.00252 0.00000 -0.00293 -0.00291 2.58937 R18 2.03001 0.00000 0.00000 0.00006 0.00006 2.03007 R19 2.02365 -0.00042 0.00000 0.00040 0.00048 2.02413 R20 2.03026 -0.00001 0.00000 0.00008 0.00008 2.03034 A1 2.11825 0.00040 0.00000 0.00060 0.00064 2.11889 A2 2.07659 -0.00042 0.00000 -0.00051 -0.00053 2.07606 A3 2.06547 0.00000 0.00000 -0.00038 -0.00042 2.06504 A4 1.76942 -0.00050 0.00000 0.00281 0.00262 1.77204 A5 2.09295 0.00016 0.00000 0.00029 0.00030 2.09325 A6 2.11266 -0.00012 0.00000 -0.00342 -0.00329 2.10937 A7 1.80495 0.00022 0.00000 -0.00065 -0.00053 1.80442 A8 1.99878 -0.00004 0.00000 0.00230 0.00219 2.00096 A9 1.90489 0.00015 0.00000 0.00044 0.00010 1.90498 A10 1.58036 -0.00003 0.00000 0.00681 0.00691 1.58727 A11 1.60547 0.00014 0.00000 -0.00509 -0.00482 1.60064 A12 1.04825 -0.00001 0.00000 0.00280 0.00295 1.05120 A13 2.09374 -0.00001 0.00000 -0.00347 -0.00344 2.09030 A14 2.09467 -0.00036 0.00000 0.00008 0.00000 2.09467 A15 2.00730 0.00028 0.00000 0.00267 0.00274 2.01003 A16 1.74033 -0.00011 0.00000 -0.02843 -0.02844 1.71190 A17 1.31431 -0.00002 0.00000 -0.00711 -0.00688 1.30743 A18 2.37221 -0.00003 0.00000 0.02315 0.02306 2.39527 A19 2.06055 0.00000 0.00000 -0.00836 -0.00836 2.05219 A20 0.77850 0.00009 0.00000 0.00205 0.00226 0.78076 A21 1.90070 0.00039 0.00000 0.00287 0.00247 1.90317 A22 2.08842 0.00002 0.00000 0.00142 0.00146 2.08988 A23 2.09652 -0.00019 0.00000 -0.00214 -0.00225 2.09428 A24 1.59346 -0.00013 0.00000 -0.00538 -0.00531 1.58815 A25 1.59600 -0.00008 0.00000 0.00621 0.00656 1.60256 A26 1.05474 0.00001 0.00000 -0.00428 -0.00413 1.05061 A27 2.01147 0.00010 0.00000 -0.00103 -0.00096 2.01051 A28 1.29896 0.00000 0.00000 0.00933 0.00958 1.30853 A29 1.68384 0.00012 0.00000 0.02881 0.02881 1.71265 A30 2.04445 -0.00020 0.00000 0.01037 0.01033 2.05478 A31 2.41844 -0.00026 0.00000 -0.02275 -0.02286 2.39558 A32 0.78392 0.00012 0.00000 -0.00456 -0.00432 0.77959 A33 1.78072 -0.00066 0.00000 -0.00757 -0.00774 1.77298 A34 1.80702 0.00024 0.00000 -0.00225 -0.00214 1.80488 A35 2.09526 0.00014 0.00000 -0.00111 -0.00111 2.09415 A36 2.10986 -0.00019 0.00000 -0.00124 -0.00112 2.10874 A37 2.00035 0.00004 0.00000 0.00072 0.00062 2.00097 A38 2.11868 0.00025 0.00000 -0.00032 -0.00032 2.11837 A39 2.06528 0.00003 0.00000 0.00001 -0.00001 2.06527 A40 2.07740 -0.00030 0.00000 -0.00098 -0.00099 2.07642 A41 1.41967 -0.00054 0.00000 0.00188 0.00172 1.42139 A42 1.43251 -0.00050 0.00000 -0.01381 -0.01391 1.41860 D1 1.03219 -0.00006 0.00000 -0.00345 -0.00358 1.02861 D2 3.00239 -0.00007 0.00000 -0.00213 -0.00223 3.00016 D3 -0.57793 -0.00009 0.00000 -0.00374 -0.00381 -0.58175 D4 -1.87740 0.00002 0.00000 -0.00192 -0.00197 -1.87937 D5 0.09280 0.00001 0.00000 -0.00059 -0.00062 0.09218 D6 2.79566 -0.00001 0.00000 -0.00220 -0.00220 2.79346 D7 0.00582 -0.00002 0.00000 -0.00648 -0.00647 -0.00065 D8 -2.91065 0.00016 0.00000 0.00018 0.00025 -2.91039 D9 2.91684 -0.00015 0.00000 -0.00802 -0.00809 2.90875 D10 0.00038 0.00003 0.00000 -0.00136 -0.00137 -0.00099 D11 -0.92309 0.00029 0.00000 0.03866 0.03865 -0.88443 D12 -3.05485 0.00028 0.00000 0.03948 0.03947 -3.01538 D13 1.22037 0.00000 0.00000 0.03665 0.03659 1.25696 D14 -1.29370 0.00016 0.00000 0.00228 0.00233 -1.29137 D15 -3.10164 0.00024 0.00000 0.03739 0.03741 -3.06424 D16 1.04978 0.00022 0.00000 0.03821 0.03823 1.08801 D17 -0.95819 -0.00005 0.00000 0.03538 0.03534 -0.92284 D18 2.81093 0.00011 0.00000 0.00101 0.00108 2.81201 D19 1.32949 0.00001 0.00000 -0.00126 -0.00134 1.32815 D20 -2.22874 0.00005 0.00000 -0.00318 -0.00320 -2.23194 D21 0.04438 -0.00018 0.00000 -0.04471 -0.04475 -0.00037 D22 -1.75083 -0.00029 0.00000 -0.04058 -0.04047 -1.79130 D23 1.84671 -0.00011 0.00000 -0.03601 -0.03595 1.81076 D24 1.82858 -0.00013 0.00000 -0.03756 -0.03771 1.79087 D25 0.03336 -0.00023 0.00000 -0.03344 -0.03343 -0.00007 D26 -2.65228 -0.00006 0.00000 -0.02886 -0.02890 -2.68119 D27 -1.77177 -0.00029 0.00000 -0.03864 -0.03875 -1.81052 D28 2.71620 -0.00039 0.00000 -0.03451 -0.03447 2.68174 D29 0.03056 -0.00022 0.00000 -0.02994 -0.02994 0.00062 D30 1.66970 0.00018 0.00000 -0.00408 -0.00410 1.66560 D31 -3.13019 0.00020 0.00000 0.02141 0.02128 -3.10891 D32 0.66601 -0.00012 0.00000 0.03251 0.03279 0.69880 D33 2.15273 0.00000 0.00000 -0.00592 -0.00594 2.14678 D34 0.84481 -0.00007 0.00000 0.04058 0.04056 0.88537 D35 3.03177 -0.00011 0.00000 0.03500 0.03501 3.06677 D36 2.97529 -0.00001 0.00000 0.04056 0.04052 3.01580 D37 -1.12094 -0.00005 0.00000 0.03498 0.03496 -1.08598 D38 -1.29553 0.00008 0.00000 0.03955 0.03957 -1.25595 D39 0.89143 0.00004 0.00000 0.03397 0.03402 0.92545 D40 1.28736 -0.00023 0.00000 0.00417 0.00403 1.29139 D41 -2.80887 -0.00027 0.00000 -0.00141 -0.00152 -2.81039 D42 -1.65123 -0.00027 0.00000 -0.01438 -0.01440 -1.66563 D43 3.09935 -0.00005 0.00000 0.00890 0.00905 3.10839 D44 -0.72264 -0.00002 0.00000 0.02662 0.02633 -0.69632 D45 -2.13271 -0.00011 0.00000 -0.01471 -0.01466 -2.14737 D46 -1.02304 0.00006 0.00000 -0.00591 -0.00577 -1.02881 D47 1.89190 -0.00008 0.00000 -0.01249 -0.01241 1.87949 D48 -3.00503 0.00018 0.00000 0.00293 0.00299 -3.00204 D49 -0.09009 0.00004 0.00000 -0.00365 -0.00365 -0.09374 D50 0.57200 0.00020 0.00000 0.00707 0.00712 0.57912 D51 -2.79625 0.00006 0.00000 0.00049 0.00048 -2.79576 D52 -1.32115 -0.00005 0.00000 -0.00602 -0.00604 -1.32719 D53 2.23370 -0.00006 0.00000 -0.00169 -0.00174 2.23196 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.080176 0.001800 NO RMS Displacement 0.018751 0.001200 NO Predicted change in Energy=-9.076692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094245 -0.042087 0.263821 2 6 0 0.017505 0.124302 1.621780 3 6 0 2.144572 -0.012027 2.204359 4 6 0 2.692300 -1.146520 1.650887 5 6 0 1.139581 -2.202694 0.487049 6 6 0 0.648337 -1.192046 -0.297049 7 1 0 -0.075251 0.805489 -0.374394 8 1 0 -0.291992 1.068823 2.029506 9 1 0 1.878721 -0.001340 3.244605 10 1 0 2.850717 -2.014643 2.262731 11 1 0 0.883157 -1.185764 -1.345464 12 1 0 1.676051 -3.018065 0.038249 13 1 0 3.330490 -1.069842 0.794434 14 1 0 2.355890 0.947394 1.778519 15 1 0 0.693069 -2.429156 1.433965 16 1 0 -0.136766 -0.714234 2.270193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370266 0.000000 3 C 2.823195 2.209615 0.000000 4 C 3.145411 2.961480 1.376013 0.000000 5 C 2.410555 2.821627 2.959422 2.209288 0.000000 6 C 1.394273 2.410939 3.144552 2.823883 1.370234 7 H 1.074446 2.111239 3.499416 3.946067 3.356645 8 H 2.121543 1.074313 2.671264 3.735919 3.889910 9 H 3.474347 2.472544 1.073733 2.124449 3.605052 10 H 3.935067 3.607353 2.124269 1.073818 2.473135 11 H 2.126070 3.357106 3.945892 3.500379 2.111399 12 H 3.377785 3.890092 3.734676 2.671337 1.074268 13 H 3.436730 3.617507 2.124444 1.070831 2.485543 14 H 2.896277 2.483967 1.070739 2.124603 3.615294 15 H 2.725055 2.647982 2.922820 2.385190 1.071124 16 H 2.128539 1.071159 2.387872 2.928144 2.650317 6 7 8 9 10 6 C 0.000000 7 H 2.125960 0.000000 8 H 3.377662 2.427974 0.000000 9 H 3.933820 4.191198 2.708082 0.000000 10 H 3.475575 4.844468 4.408943 2.441770 0.000000 11 H 1.074408 2.413837 4.225465 4.843835 4.192541 12 H 2.122020 4.225743 4.953883 4.407088 2.708323 13 H 2.898313 4.059816 4.384252 3.041820 1.810726 14 H 3.435247 3.250480 2.662521 1.810302 3.041870 15 H 2.128110 3.784628 3.682509 3.252457 2.348216 16 H 2.726797 3.050768 1.805912 2.349444 3.258248 11 12 13 14 15 11 H 0.000000 12 H 2.429130 0.000000 13 H 3.253005 2.665437 0.000000 14 H 4.059381 4.383558 2.446939 0.000000 15 H 3.050800 1.805849 3.035247 3.779521 0.000000 16 H 3.786233 3.684497 3.784996 3.035800 2.080592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.294830 -0.694194 -0.292004 2 6 0 0.431445 -1.410250 0.495053 3 6 0 -1.527697 -0.690890 -0.230674 4 6 0 -1.531367 0.685118 -0.231008 5 6 0 0.424594 1.411368 0.495443 6 6 0 1.291825 0.700075 -0.291649 7 1 0 1.830154 -1.202527 -1.072683 8 1 0 0.362195 -2.476399 0.382447 9 1 0 -2.033512 -1.225103 0.551419 10 1 0 -2.040237 1.216658 0.551042 11 1 0 1.825640 1.211306 -1.071417 12 1 0 0.350998 2.477470 0.385611 13 1 0 -1.426343 1.220482 -1.152439 14 1 0 -1.419282 -1.226447 -1.151493 15 1 0 0.120700 1.038889 1.452634 16 1 0 0.127911 -1.041690 1.453912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481436 3.6238989 2.3567338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5832979064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603205322 A.U. after 11 cycles Convg = 0.6842D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113539 -0.000062788 0.000274113 2 6 0.000010483 0.000190718 -0.000085568 3 6 -0.000173026 -0.000099909 0.000010299 4 6 -0.000245371 0.000047042 0.000056703 5 6 0.000093054 -0.000043304 -0.000044342 6 6 -0.000039370 -0.000272742 0.000232259 7 1 0.000002600 0.000016559 0.000030466 8 1 -0.000025042 -0.000019885 0.000023565 9 1 0.000098176 -0.000001504 0.000048045 10 1 0.000073336 0.000051094 -0.000026681 11 1 0.000025026 -0.000028071 -0.000000541 12 1 0.000009847 0.000002614 -0.000033510 13 1 -0.000010344 -0.000005619 0.000043067 14 1 0.000113725 -0.000001852 -0.000000142 15 1 0.000083414 -0.000012079 -0.000327646 16 1 0.000097031 0.000239727 -0.000200087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327646 RMS 0.000116028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000226788 RMS 0.000063298 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 Eigenvalues --- -0.07110 0.00206 0.00982 0.01103 0.01190 Eigenvalues --- 0.01317 0.01701 0.01732 0.02020 0.02112 Eigenvalues --- 0.02364 0.02409 0.02648 0.02971 0.03244 Eigenvalues --- 0.03664 0.03974 0.04392 0.04602 0.05515 Eigenvalues --- 0.05950 0.06484 0.07044 0.08203 0.11219 Eigenvalues --- 0.12442 0.13004 0.15726 0.27618 0.28610 Eigenvalues --- 0.28757 0.29606 0.29946 0.30696 0.31103 Eigenvalues --- 0.35546 0.35663 0.40937 0.41004 0.46749 Eigenvalues --- 0.50006 0.563311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11100 0.12133 0.00094 0.49351 0.00120 R6 R7 R8 R9 R10 1 -0.02230 -0.18557 -0.00272 -0.00486 0.05177 R11 R12 R13 R14 R15 1 0.11673 0.52592 0.00053 -0.00178 0.12245 R16 R17 R18 R19 R20 1 0.00514 -0.13208 0.00094 -0.03351 0.00014 A1 A2 A3 A4 A5 1 0.02282 0.00899 -0.02673 0.03669 0.02315 A6 A7 A8 A9 A10 1 0.01421 -0.01872 0.02223 -0.01820 -0.02456 A11 A12 A13 A14 A15 1 -0.07057 -0.04090 0.01315 0.04040 -0.00521 A16 A17 A18 A19 A20 1 -0.01395 -0.01919 -0.06721 -0.09780 -0.01374 A21 A22 A23 A24 A25 1 0.00443 0.00484 0.04099 -0.02213 -0.08041 A26 A27 A28 A29 A30 1 -0.03243 -0.00450 -0.01327 -0.01588 -0.11101 A31 A32 A33 A34 A35 1 -0.06629 -0.00766 0.02603 0.00758 0.02078 A36 A37 A38 A39 A40 1 0.01622 0.02023 0.02191 -0.02612 0.00717 A41 A42 D1 D2 D3 1 0.15576 0.14070 -0.02160 -0.00800 0.15368 D4 D5 D6 D7 D8 1 -0.04319 -0.02959 0.13210 -0.00169 -0.01703 D9 D10 D11 D12 D13 1 0.02434 0.00900 0.04518 0.04555 0.05404 D14 D15 D16 D17 D18 1 0.04652 0.01141 0.01178 0.02027 0.01276 D19 D20 D21 D22 D23 1 -0.02122 0.13280 -0.00204 0.02032 -0.07974 D24 D25 D26 D27 D28 1 -0.03844 -0.01608 -0.11614 0.07896 0.10132 D29 D30 D31 D32 D33 1 0.00126 -0.10603 -0.13381 0.01241 -0.10973 D34 D35 D36 D37 D38 1 -0.03913 -0.00160 -0.04209 -0.00457 -0.05030 D39 D40 D41 D42 D43 1 -0.01278 -0.03883 -0.00130 0.10445 0.12679 D44 D45 D46 D47 D48 1 -0.02108 0.11945 0.03974 0.05088 0.00196 D49 D50 D51 D52 D53 1 0.01311 -0.15333 -0.14219 0.02972 -0.11799 RFO step: Lambda0=1.566220158D-07 Lambda=-3.83659665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101590 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58943 -0.00021 0.00000 -0.00042 -0.00042 2.58901 R2 2.63479 0.00021 0.00000 0.00017 0.00017 2.63497 R3 2.03041 -0.00001 0.00000 0.00002 0.00002 2.03043 R4 4.17557 0.00004 0.00000 0.00104 0.00104 4.17661 R5 2.03016 0.00000 0.00000 -0.00004 -0.00004 2.03012 R6 2.02420 -0.00020 0.00000 -0.00066 -0.00066 2.02354 R7 2.60029 -0.00010 0.00000 -0.00035 -0.00035 2.59994 R8 2.02906 0.00002 0.00000 0.00009 0.00009 2.02915 R9 2.02340 0.00002 0.00000 0.00013 0.00013 2.02354 R10 5.52333 0.00008 0.00000 0.00109 0.00109 5.52442 R11 4.51242 -0.00005 0.00000 -0.00105 -0.00105 4.51137 R12 4.17495 0.00000 0.00000 -0.00203 -0.00203 4.17292 R13 2.02922 -0.00005 0.00000 -0.00012 -0.00012 2.02911 R14 2.02358 -0.00004 0.00000 -0.00007 -0.00007 2.02351 R15 4.50736 -0.00003 0.00000 -0.00093 -0.00093 4.50643 R16 5.53339 -0.00003 0.00000 -0.00032 -0.00032 5.53307 R17 2.58937 -0.00023 0.00000 -0.00031 -0.00031 2.58906 R18 2.03007 0.00002 0.00000 0.00001 0.00001 2.03008 R19 2.02413 -0.00022 0.00000 -0.00070 -0.00070 2.02343 R20 2.03034 0.00001 0.00000 0.00006 0.00006 2.03040 A1 2.11889 0.00004 0.00000 0.00065 0.00065 2.11954 A2 2.07606 -0.00006 0.00000 -0.00040 -0.00040 2.07565 A3 2.06504 0.00001 0.00000 -0.00025 -0.00025 2.06479 A4 1.77204 -0.00002 0.00000 0.00074 0.00074 1.77278 A5 2.09325 0.00007 0.00000 0.00018 0.00018 2.09342 A6 2.10937 -0.00008 0.00000 -0.00061 -0.00061 2.10875 A7 1.80442 0.00003 0.00000 0.00035 0.00035 1.80477 A8 2.00096 -0.00001 0.00000 0.00031 0.00031 2.00128 A9 1.90498 0.00001 0.00000 -0.00012 -0.00012 1.90486 A10 1.58727 0.00002 0.00000 0.00069 0.00069 1.58796 A11 1.60064 0.00002 0.00000 0.00064 0.00064 1.60129 A12 1.05120 0.00004 0.00000 0.00075 0.00075 1.05195 A13 2.09030 0.00000 0.00000 0.00010 0.00010 2.09040 A14 2.09467 -0.00004 0.00000 -0.00058 -0.00058 2.09409 A15 2.01003 0.00001 0.00000 -0.00003 -0.00003 2.01000 A16 1.71190 0.00007 0.00000 0.00067 0.00067 1.71257 A17 1.30743 0.00005 0.00000 0.00040 0.00040 1.30783 A18 2.39527 -0.00001 0.00000 0.00063 0.00063 2.39590 A19 2.05219 -0.00002 0.00000 0.00048 0.00048 2.05267 A20 0.78076 0.00008 0.00000 0.00114 0.00114 0.78190 A21 1.90317 0.00007 0.00000 0.00096 0.00096 1.90413 A22 2.08988 0.00001 0.00000 0.00030 0.00030 2.09018 A23 2.09428 -0.00002 0.00000 -0.00038 -0.00038 2.09390 A24 1.58815 -0.00003 0.00000 -0.00031 -0.00031 1.58784 A25 1.60256 -0.00001 0.00000 0.00073 0.00073 1.60330 A26 1.05061 0.00006 0.00000 0.00106 0.00106 1.05168 A27 2.01051 -0.00002 0.00000 -0.00059 -0.00059 2.00992 A28 1.30853 0.00001 0.00000 -0.00021 -0.00021 1.30832 A29 1.71265 0.00007 0.00000 0.00081 0.00081 1.71346 A30 2.05478 -0.00006 0.00000 0.00063 0.00063 2.05541 A31 2.39558 -0.00003 0.00000 0.00078 0.00078 2.39636 A32 0.77959 0.00010 0.00000 0.00133 0.00133 0.78092 A33 1.77298 -0.00004 0.00000 0.00091 0.00091 1.77389 A34 1.80488 0.00004 0.00000 0.00019 0.00019 1.80508 A35 2.09415 0.00005 0.00000 -0.00009 -0.00009 2.09407 A36 2.10874 -0.00008 0.00000 -0.00094 -0.00094 2.10780 A37 2.00097 0.00001 0.00000 0.00027 0.00027 2.00124 A38 2.11837 0.00008 0.00000 0.00064 0.00064 2.11901 A39 2.06527 -0.00001 0.00000 -0.00036 -0.00036 2.06491 A40 2.07642 -0.00007 0.00000 -0.00042 -0.00042 2.07600 A41 1.42139 0.00002 0.00000 -0.00059 -0.00059 1.42080 A42 1.41860 0.00003 0.00000 0.00046 0.00046 1.41906 D1 1.02861 -0.00006 0.00000 -0.00195 -0.00195 1.02666 D2 3.00016 -0.00001 0.00000 -0.00091 -0.00091 2.99925 D3 -0.58175 -0.00003 0.00000 -0.00116 -0.00116 -0.58291 D4 -1.87937 -0.00003 0.00000 -0.00192 -0.00192 -1.88129 D5 0.09218 0.00002 0.00000 -0.00087 -0.00087 0.09131 D6 2.79346 0.00000 0.00000 -0.00113 -0.00113 2.79234 D7 -0.00065 0.00000 0.00000 0.00005 0.00005 -0.00060 D8 -2.91039 0.00005 0.00000 0.00077 0.00077 -2.90963 D9 2.90875 -0.00003 0.00000 -0.00001 -0.00001 2.90874 D10 -0.00099 0.00001 0.00000 0.00071 0.00071 -0.00028 D11 -0.88443 0.00009 0.00000 0.00193 0.00193 -0.88250 D12 -3.01538 0.00007 0.00000 0.00156 0.00156 -3.01381 D13 1.25696 0.00006 0.00000 0.00155 0.00155 1.25851 D14 -1.29137 0.00013 0.00000 0.00189 0.00189 -1.28948 D15 -3.06424 0.00000 0.00000 0.00127 0.00127 -3.06296 D16 1.08801 -0.00001 0.00000 0.00090 0.00090 1.08891 D17 -0.92284 -0.00003 0.00000 0.00089 0.00089 -0.92196 D18 2.81201 0.00005 0.00000 0.00123 0.00123 2.81324 D19 1.32815 -0.00001 0.00000 0.00014 0.00014 1.32829 D20 -2.23194 -0.00001 0.00000 -0.00012 -0.00012 -2.23206 D21 -0.00037 -0.00002 0.00000 -0.00043 -0.00043 -0.00080 D22 -1.79130 -0.00004 0.00000 -0.00082 -0.00082 -1.79213 D23 1.81076 0.00001 0.00000 0.00096 0.00096 1.81172 D24 1.79087 0.00002 0.00000 0.00040 0.00040 1.79126 D25 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D26 -2.68119 0.00005 0.00000 0.00178 0.00178 -2.67940 D27 -1.81052 -0.00004 0.00000 -0.00087 -0.00087 -1.81139 D28 2.68174 -0.00006 0.00000 -0.00126 -0.00126 2.68047 D29 0.00062 -0.00001 0.00000 0.00052 0.00052 0.00113 D30 1.66560 0.00006 0.00000 -0.00001 -0.00001 1.66559 D31 -3.10891 0.00005 0.00000 0.00053 0.00053 -3.10838 D32 0.69880 -0.00008 0.00000 -0.00171 -0.00171 0.69709 D33 2.14678 -0.00001 0.00000 -0.00015 -0.00015 2.14664 D34 0.88537 -0.00006 0.00000 -0.00109 -0.00109 0.88428 D35 3.06677 -0.00001 0.00000 -0.00071 -0.00071 3.06606 D36 3.01580 -0.00004 0.00000 -0.00067 -0.00067 3.01513 D37 -1.08598 0.00001 0.00000 -0.00029 -0.00029 -1.08626 D38 -1.25595 -0.00006 0.00000 -0.00125 -0.00125 -1.25720 D39 0.92545 -0.00001 0.00000 -0.00086 -0.00087 0.92459 D40 1.29139 -0.00013 0.00000 -0.00171 -0.00171 1.28968 D41 -2.81039 -0.00008 0.00000 -0.00133 -0.00133 -2.81171 D42 -1.66563 -0.00007 0.00000 0.00053 0.00053 -1.66510 D43 3.10839 0.00000 0.00000 0.00118 0.00118 3.10957 D44 -0.69632 0.00005 0.00000 0.00273 0.00273 -0.69359 D45 -2.14737 0.00001 0.00000 0.00084 0.00084 -2.14653 D46 -1.02881 0.00007 0.00000 0.00133 0.00133 -1.02748 D47 1.87949 0.00003 0.00000 0.00061 0.00061 1.88010 D48 -3.00204 0.00003 0.00000 0.00048 0.00048 -3.00156 D49 -0.09374 -0.00001 0.00000 -0.00024 -0.00024 -0.09397 D50 0.57912 0.00005 0.00000 0.00240 0.00240 0.58152 D51 -2.79576 0.00002 0.00000 0.00168 0.00168 -2.79408 D52 -1.32719 0.00000 0.00000 -0.00161 -0.00161 -1.32880 D53 2.23196 0.00001 0.00000 0.00028 0.00028 2.23224 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-1.839920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093292 -0.042572 0.263945 2 6 0 0.017375 0.125469 1.621526 3 6 0 2.144664 -0.012442 2.205010 4 6 0 2.691757 -1.146786 1.651060 5 6 0 1.140672 -2.202644 0.486797 6 6 0 0.647767 -1.192562 -0.296707 7 1 0 -0.077341 0.804319 -0.374892 8 1 0 -0.291747 1.070442 2.028436 9 1 0 1.879131 -0.001901 3.245390 10 1 0 2.850213 -2.015264 2.262281 11 1 0 0.882100 -1.186214 -1.345261 12 1 0 1.677584 -3.017393 0.037386 13 1 0 3.330923 -1.069494 0.795433 14 1 0 2.357448 0.946947 1.779651 15 1 0 0.693603 -2.429962 1.432827 16 1 0 -0.136815 -0.712350 2.270310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370046 0.000000 3 C 2.824317 2.210166 0.000000 4 C 3.145695 2.961727 1.375830 0.000000 5 C 2.410928 2.823033 2.959263 2.208214 0.000000 6 C 1.394364 2.411269 3.145150 2.823790 1.370072 7 H 1.074455 2.110804 3.501472 3.947050 3.356768 8 H 2.121434 1.074292 2.672061 3.736282 3.891216 9 H 3.475613 2.473721 1.073782 2.124384 3.605333 10 H 3.935159 3.608086 2.124235 1.073757 2.471839 11 H 2.125954 3.357095 3.946673 3.500622 2.111025 12 H 3.377998 3.891449 3.734499 2.670517 1.074273 13 H 3.437921 3.618006 2.124024 1.070796 2.485253 14 H 2.898777 2.485110 1.070810 2.124150 3.615513 15 H 2.725122 2.650117 2.923396 2.384699 1.070755 16 H 2.127687 1.070811 2.387316 2.927972 2.652143 6 7 8 9 10 6 C 0.000000 7 H 2.125895 0.000000 8 H 3.377893 2.427505 0.000000 9 H 3.934511 4.193354 2.709908 0.000000 10 H 3.475058 4.845133 4.410008 2.441953 0.000000 11 H 1.074439 2.413372 4.225192 4.844661 4.192273 12 H 2.121827 4.225544 4.955092 4.407391 2.707302 13 H 2.899524 4.061663 4.384445 3.041339 1.810305 14 H 3.436825 3.254320 2.663715 1.810383 3.041454 15 H 2.127098 3.784545 3.684900 3.253666 2.347539 16 H 2.726857 3.049741 1.805783 2.349373 3.258832 11 12 13 14 15 11 H 0.000000 12 H 2.428523 0.000000 13 H 3.254678 2.665047 0.000000 14 H 4.061047 4.383342 2.445889 0.000000 15 H 3.049625 1.805699 3.035227 3.780500 0.000000 16 H 3.786171 3.686626 3.785237 3.035680 2.083545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.296041 -0.693055 -0.291274 2 6 0 0.432853 -1.410787 0.494089 3 6 0 -1.527618 -0.692034 -0.230327 4 6 0 -1.531681 0.683790 -0.230605 5 6 0 0.422705 1.412228 0.494628 6 6 0 1.291411 0.701301 -0.290884 7 1 0 1.833103 -1.200510 -1.071343 8 1 0 0.364784 -2.476881 0.380448 9 1 0 -2.033323 -1.226539 0.551705 10 1 0 -2.040635 1.215403 0.551257 11 1 0 1.825266 1.212850 -1.070458 12 1 0 0.348268 2.478182 0.383893 13 1 0 -1.428375 1.218849 -1.152366 14 1 0 -1.420117 -1.227026 -1.151664 15 1 0 0.120125 1.040270 1.452026 16 1 0 0.128642 -1.043258 1.452742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478616 3.6239119 2.3556096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5777547238 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603207529 A.U. after 10 cycles Convg = 0.4163D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025987 -0.000050355 -0.000040114 2 6 0.000087911 0.000177067 0.000023179 3 6 -0.000237725 0.000152601 0.000071688 4 6 -0.000072396 -0.000156508 -0.000054657 5 6 0.000065217 -0.000071051 -0.000056844 6 6 -0.000045364 0.000021397 0.000009462 7 1 0.000041133 0.000007518 -0.000006106 8 1 -0.000039647 -0.000022534 0.000027396 9 1 0.000040078 -0.000011560 -0.000008276 10 1 0.000052631 0.000028072 0.000040986 11 1 0.000005143 0.000005994 -0.000001845 12 1 0.000016480 0.000004991 -0.000011212 13 1 -0.000025667 -0.000012057 -0.000036919 14 1 0.000033741 -0.000014136 0.000017684 15 1 0.000033253 -0.000101941 -0.000000023 16 1 0.000071198 0.000042502 0.000025600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237725 RMS 0.000066495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111172 RMS 0.000028189 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 Eigenvalues --- -0.07491 0.00194 0.00847 0.01085 0.01201 Eigenvalues --- 0.01365 0.01629 0.01748 0.02117 0.02182 Eigenvalues --- 0.02363 0.02399 0.02614 0.02741 0.03231 Eigenvalues --- 0.03385 0.03953 0.04071 0.04875 0.05527 Eigenvalues --- 0.05928 0.06749 0.07041 0.08204 0.10773 Eigenvalues --- 0.12438 0.12792 0.15736 0.27620 0.28701 Eigenvalues --- 0.28881 0.29628 0.29973 0.30769 0.31495 Eigenvalues --- 0.35546 0.35662 0.40936 0.41002 0.46867 Eigenvalues --- 0.49946 0.562771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11320 0.12080 0.00051 0.47953 0.00142 R6 R7 R8 R9 R10 1 -0.02194 -0.18900 -0.00173 -0.00448 0.03077 R11 R12 R13 R14 R15 1 0.13205 0.53442 0.00020 -0.00263 0.12983 R16 R17 R18 R19 R20 1 0.00592 -0.13385 0.00056 -0.03410 -0.00049 A1 A2 A3 A4 A5 1 0.01481 0.01115 -0.02079 0.02943 0.01873 A6 A7 A8 A9 A10 1 0.01621 -0.02355 0.02434 -0.01647 -0.03517 A11 A12 A13 A14 A15 1 -0.06953 -0.05171 0.01432 0.04122 -0.00365 A16 A17 A18 A19 A20 1 -0.01950 -0.02289 -0.07352 -0.09611 -0.02869 A21 A22 A23 A24 A25 1 -0.00600 0.00462 0.04095 -0.02267 -0.07939 A26 A27 A28 A29 A30 1 -0.04600 0.00088 -0.01154 -0.02575 -0.10978 A31 A32 A33 A34 A35 1 -0.06966 -0.02524 0.02027 0.00715 0.02126 A36 A37 A38 A39 A40 1 0.01887 0.02023 0.01345 -0.01967 0.01037 A41 A42 D1 D2 D3 1 0.15869 0.13440 -0.00324 -0.00283 0.15838 D4 D5 D6 D7 D8 1 -0.02609 -0.02568 0.13552 -0.00247 -0.02412 D9 D10 D11 D12 D13 1 0.02434 0.00269 0.02275 0.02593 0.03337 D14 D15 D16 D17 D18 1 0.02733 -0.00099 0.00219 0.00964 0.00360 D19 D20 D21 D22 D23 1 -0.01712 0.13489 0.00480 0.03487 -0.07868 D24 D25 D26 D27 D28 1 -0.04316 -0.01310 -0.12665 0.08288 0.11294 D29 D30 D31 D32 D33 1 -0.00061 -0.09646 -0.13533 0.02926 -0.10074 D34 D35 D36 D37 D38 1 -0.02927 0.00615 -0.03519 0.00023 -0.03801 D39 D40 D41 D42 D43 1 -0.00260 -0.02182 0.01359 0.09362 0.11333 D44 D45 D46 D47 D48 1 -0.04815 0.10761 0.02595 0.04384 -0.00745 D49 D50 D51 D52 D53 1 0.01045 -0.17006 -0.15216 0.03748 -0.11728 RFO step: Lambda0=1.401285289D-07 Lambda=-2.07752348D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127185 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.00007 0.00000 -0.00007 -0.00007 2.58894 R2 2.63497 0.00005 0.00000 -0.00005 -0.00005 2.63491 R3 2.03043 0.00000 0.00000 0.00004 0.00004 2.03047 R4 4.17661 -0.00007 0.00000 0.00048 0.00048 4.17709 R5 2.03012 0.00000 0.00000 0.00002 0.00002 2.03014 R6 2.02354 0.00003 0.00000 0.00022 0.00022 2.02376 R7 2.59994 0.00011 0.00000 0.00007 0.00007 2.60001 R8 2.02915 -0.00002 0.00000 -0.00009 -0.00009 2.02906 R9 2.02354 -0.00001 0.00000 -0.00007 -0.00007 2.02347 R10 5.52442 0.00010 0.00000 0.00298 0.00298 5.52740 R11 4.51137 -0.00007 0.00000 -0.00306 -0.00307 4.50831 R12 4.17292 -0.00004 0.00000 0.00081 0.00081 4.17373 R13 2.02911 0.00001 0.00000 0.00008 0.00008 2.02919 R14 2.02351 0.00001 0.00000 0.00011 0.00011 2.02363 R15 4.50643 -0.00003 0.00000 0.00047 0.00047 4.50690 R16 5.53307 0.00002 0.00000 -0.00025 -0.00025 5.53282 R17 2.58906 0.00006 0.00000 -0.00009 -0.00009 2.58897 R18 2.03008 0.00001 0.00000 0.00006 0.00006 2.03014 R19 2.02343 0.00003 0.00000 0.00030 0.00030 2.02373 R20 2.03040 0.00000 0.00000 0.00005 0.00005 2.03044 A1 2.11954 0.00002 0.00000 0.00084 0.00084 2.12039 A2 2.07565 0.00000 0.00000 -0.00024 -0.00024 2.07541 A3 2.06479 -0.00002 0.00000 -0.00061 -0.00061 2.06418 A4 1.77278 -0.00001 0.00000 0.00060 0.00060 1.77338 A5 2.09342 0.00003 0.00000 -0.00004 -0.00004 2.09339 A6 2.10875 -0.00001 0.00000 0.00107 0.00108 2.10983 A7 1.80477 0.00001 0.00000 0.00067 0.00067 1.80545 A8 2.00128 -0.00002 0.00000 -0.00081 -0.00081 2.00047 A9 1.90486 0.00001 0.00000 -0.00015 -0.00015 1.90471 A10 1.58796 0.00002 0.00000 0.00104 0.00104 1.58899 A11 1.60129 -0.00001 0.00000 -0.00064 -0.00064 1.60065 A12 1.05195 0.00005 0.00000 0.00137 0.00137 1.05331 A13 2.09040 -0.00001 0.00000 -0.00038 -0.00038 2.09002 A14 2.09409 0.00000 0.00000 0.00020 0.00020 2.09429 A15 2.01000 0.00000 0.00000 0.00008 0.00008 2.01008 A16 1.71257 0.00002 0.00000 -0.00050 -0.00050 1.71207 A17 1.30783 0.00001 0.00000 -0.00053 -0.00053 1.30730 A18 2.39590 0.00001 0.00000 0.00116 0.00116 2.39706 A19 2.05267 0.00000 0.00000 -0.00070 -0.00071 2.05196 A20 0.78190 0.00005 0.00000 0.00200 0.00200 0.78390 A21 1.90413 0.00003 0.00000 0.00094 0.00094 1.90507 A22 2.09018 -0.00001 0.00000 -0.00021 -0.00021 2.08997 A23 2.09390 0.00000 0.00000 -0.00007 -0.00007 2.09383 A24 1.58784 0.00002 0.00000 0.00035 0.00035 1.58819 A25 1.60330 -0.00003 0.00000 -0.00049 -0.00049 1.60281 A26 1.05168 0.00005 0.00000 0.00155 0.00155 1.05323 A27 2.00992 0.00000 0.00000 -0.00010 -0.00010 2.00983 A28 1.30832 0.00000 0.00000 0.00004 0.00004 1.30836 A29 1.71346 0.00002 0.00000 0.00165 0.00165 1.71511 A30 2.05541 -0.00003 0.00000 -0.00057 -0.00057 2.05484 A31 2.39636 0.00000 0.00000 -0.00054 -0.00054 2.39582 A32 0.78092 0.00006 0.00000 0.00231 0.00231 0.78322 A33 1.77389 -0.00003 0.00000 -0.00046 -0.00046 1.77344 A34 1.80508 0.00001 0.00000 -0.00047 -0.00047 1.80461 A35 2.09407 0.00002 0.00000 -0.00058 -0.00058 2.09348 A36 2.10780 0.00000 0.00000 0.00117 0.00117 2.10896 A37 2.00124 -0.00001 0.00000 -0.00004 -0.00004 2.00121 A38 2.11901 0.00003 0.00000 0.00087 0.00087 2.11987 A39 2.06491 -0.00002 0.00000 -0.00059 -0.00059 2.06432 A40 2.07600 -0.00001 0.00000 -0.00036 -0.00036 2.07564 A41 1.42080 0.00000 0.00000 -0.00017 -0.00017 1.42063 A42 1.41906 0.00000 0.00000 0.00020 0.00020 1.41926 D1 1.02666 -0.00001 0.00000 -0.00113 -0.00113 1.02552 D2 2.99925 0.00001 0.00000 0.00012 0.00012 2.99937 D3 -0.58291 0.00001 0.00000 0.00053 0.00053 -0.58238 D4 -1.88129 0.00001 0.00000 -0.00098 -0.00098 -1.88227 D5 0.09131 0.00002 0.00000 0.00027 0.00027 0.09158 D6 2.79234 0.00003 0.00000 0.00068 0.00068 2.79302 D7 -0.00060 0.00000 0.00000 0.00003 0.00003 -0.00058 D8 -2.90963 0.00002 0.00000 0.00050 0.00050 -2.90913 D9 2.90874 -0.00001 0.00000 -0.00008 -0.00008 2.90866 D10 -0.00028 0.00000 0.00000 0.00039 0.00039 0.00011 D11 -0.88250 0.00003 0.00000 0.00282 0.00282 -0.87968 D12 -3.01381 0.00003 0.00000 0.00283 0.00283 -3.01098 D13 1.25851 0.00003 0.00000 0.00273 0.00273 1.26124 D14 -1.28948 0.00003 0.00000 0.00156 0.00157 -1.28792 D15 -3.06296 -0.00001 0.00000 0.00232 0.00232 -3.06064 D16 1.08891 -0.00001 0.00000 0.00233 0.00233 1.09124 D17 -0.92196 -0.00001 0.00000 0.00223 0.00223 -0.91973 D18 2.81324 0.00000 0.00000 0.00106 0.00106 2.81431 D19 1.32829 -0.00004 0.00000 -0.00103 -0.00103 1.32725 D20 -2.23206 -0.00003 0.00000 -0.00049 -0.00049 -2.23255 D21 -0.00080 -0.00001 0.00000 -0.00178 -0.00178 -0.00258 D22 -1.79213 -0.00004 0.00000 -0.00274 -0.00274 -1.79487 D23 1.81172 -0.00003 0.00000 -0.00180 -0.00180 1.80992 D24 1.79126 0.00002 0.00000 -0.00077 -0.00077 1.79049 D25 -0.00006 -0.00001 0.00000 -0.00173 -0.00173 -0.00179 D26 -2.67940 0.00000 0.00000 -0.00078 -0.00078 -2.68019 D27 -1.81139 0.00001 0.00000 -0.00098 -0.00098 -1.81237 D28 2.68047 -0.00003 0.00000 -0.00194 -0.00194 2.67853 D29 0.00113 -0.00002 0.00000 -0.00099 -0.00099 0.00014 D30 1.66559 -0.00001 0.00000 -0.00230 -0.00230 1.66330 D31 -3.10838 0.00002 0.00000 -0.00056 -0.00056 -3.10894 D32 0.69709 -0.00004 0.00000 -0.00164 -0.00165 0.69545 D33 2.14664 -0.00001 0.00000 -0.00187 -0.00187 2.14476 D34 0.88428 -0.00002 0.00000 0.00026 0.00026 0.88453 D35 3.06606 -0.00001 0.00000 -0.00078 -0.00078 3.06528 D36 3.01513 -0.00002 0.00000 0.00040 0.00040 3.01553 D37 -1.08626 -0.00001 0.00000 -0.00064 -0.00064 -1.08691 D38 -1.25720 -0.00002 0.00000 0.00030 0.00030 -1.25690 D39 0.92459 -0.00001 0.00000 -0.00074 -0.00074 0.92385 D40 1.28968 -0.00003 0.00000 -0.00119 -0.00119 1.28849 D41 -2.81171 -0.00002 0.00000 -0.00223 -0.00223 -2.81394 D42 -1.66510 0.00000 0.00000 0.00181 0.00181 -1.66329 D43 3.10957 -0.00002 0.00000 0.00208 0.00208 3.11165 D44 -0.69359 0.00002 0.00000 0.00421 0.00421 -0.68938 D45 -2.14653 0.00000 0.00000 0.00186 0.00186 -2.14467 D46 -1.02748 0.00003 0.00000 0.00108 0.00108 -1.02640 D47 1.88010 0.00001 0.00000 0.00058 0.00058 1.88068 D48 -3.00156 0.00003 0.00000 0.00226 0.00226 -2.99929 D49 -0.09397 0.00001 0.00000 0.00176 0.00176 -0.09221 D50 0.58152 0.00000 0.00000 0.00084 0.00084 0.58236 D51 -2.79408 -0.00001 0.00000 0.00034 0.00034 -2.79374 D52 -1.32880 0.00005 0.00000 0.00037 0.00037 -1.32843 D53 2.23224 0.00002 0.00000 -0.00083 -0.00083 2.23141 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005482 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-9.686833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093153 -0.042908 0.263764 2 6 0 0.017425 0.126938 1.621091 3 6 0 2.144434 -0.012763 2.206127 4 6 0 2.691287 -1.146655 1.650924 5 6 0 1.140558 -2.203573 0.486339 6 6 0 0.647174 -1.193274 -0.296494 7 1 0 -0.077339 0.803361 -0.375974 8 1 0 -0.291623 1.072482 2.026753 9 1 0 1.879172 -0.003633 3.246539 10 1 0 2.851075 -2.015184 2.261802 11 1 0 0.881224 -1.186794 -1.345137 12 1 0 1.678703 -3.017012 0.035950 13 1 0 3.329810 -1.068569 0.794813 14 1 0 2.357348 0.947108 1.782015 15 1 0 0.694541 -2.432480 1.432660 16 1 0 -0.136316 -0.709449 2.272020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370007 0.000000 3 C 2.825144 2.210419 0.000000 4 C 3.145278 2.961835 1.375867 0.000000 5 C 2.411446 2.824955 2.960589 2.208641 0.000000 6 C 1.394335 2.411779 3.146190 2.823652 1.370022 7 H 1.074479 2.110640 3.502797 3.946666 3.356861 8 H 2.121386 1.074303 2.672883 3.736786 3.893142 9 H 3.476831 2.474920 1.073734 2.124151 3.606104 10 H 3.935500 3.609538 2.124177 1.073800 2.472575 11 H 2.125580 3.357164 3.947851 3.500618 2.110782 12 H 3.378041 3.893191 3.735249 2.670525 1.074306 13 H 3.436560 3.617163 2.124064 1.070857 2.485199 14 H 2.900310 2.484716 1.070773 2.124275 3.617477 15 H 2.727277 2.654168 2.924974 2.384949 1.070912 16 H 2.128386 1.070929 2.385694 2.927841 2.655461 6 7 8 9 10 6 C 0.000000 7 H 2.125510 0.000000 8 H 3.378235 2.427229 0.000000 9 H 3.935245 4.195447 2.712610 0.000000 10 H 3.475283 4.845376 4.411969 2.441442 0.000000 11 H 1.074464 2.412227 4.224871 4.845540 4.192440 12 H 2.121459 4.224763 4.956757 4.407780 2.707865 13 H 2.898800 4.059992 4.383669 3.041283 1.810338 14 H 3.438914 3.256575 2.663205 1.810357 3.041239 15 H 2.127874 3.786506 3.689203 3.254659 2.347818 16 H 2.728592 3.050237 1.805424 2.347350 3.260299 11 12 13 14 15 11 H 0.000000 12 H 2.427565 0.000000 13 H 3.254065 2.664293 0.000000 14 H 4.063441 4.384467 2.446059 0.000000 15 H 3.050040 1.805838 3.035086 3.782669 0.000000 16 H 3.787753 3.690413 3.784856 3.033586 2.088943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.294957 0.695182 -0.290828 2 6 0 -0.430296 1.412456 0.493264 3 6 0 1.529518 0.689582 -0.229599 4 6 0 1.530067 -0.686284 -0.231121 5 6 0 -0.425477 -1.412495 0.494522 6 6 0 -1.292940 -0.699152 -0.290087 7 1 0 -1.831769 1.202877 -1.070946 8 1 0 -0.361086 2.478392 0.378742 9 1 0 2.036536 1.221712 0.553137 10 1 0 2.038956 -1.219726 0.549595 11 1 0 -1.828145 -1.209346 -1.069657 12 1 0 -0.352721 -2.478357 0.381484 13 1 0 1.424825 -1.220207 -1.153393 14 1 0 1.423757 1.225850 -1.150353 15 1 0 -0.121099 -1.042938 1.452455 16 1 0 -0.124751 1.046002 1.452035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457930 3.6236712 2.3543018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5503960293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603208103 A.U. after 15 cycles Convg = 0.4372D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089777 0.000006310 0.000028683 2 6 0.000013221 0.000017258 0.000146536 3 6 -0.000081101 0.000035757 -0.000038798 4 6 0.000090239 -0.000023512 0.000016972 5 6 0.000062607 -0.000061457 0.000050403 6 6 -0.000006192 -0.000012152 0.000024258 7 1 0.000024178 0.000014236 0.000020104 8 1 0.000003899 0.000010327 -0.000001108 9 1 -0.000009264 0.000011678 0.000017372 10 1 -0.000011861 0.000017174 -0.000010904 11 1 0.000020400 -0.000006015 0.000006028 12 1 -0.000034668 -0.000026106 0.000020338 13 1 -0.000050250 -0.000012583 0.000002762 14 1 0.000025606 0.000000052 -0.000014240 15 1 0.000014504 0.000017640 -0.000106453 16 1 0.000028460 0.000011392 -0.000161953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161953 RMS 0.000047429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093563 RMS 0.000020798 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 Eigenvalues --- -0.07466 0.00142 0.00958 0.01091 0.01200 Eigenvalues --- 0.01452 0.01718 0.01817 0.02122 0.02189 Eigenvalues --- 0.02358 0.02413 0.02511 0.02715 0.03203 Eigenvalues --- 0.03362 0.03962 0.04074 0.04899 0.05563 Eigenvalues --- 0.05907 0.06803 0.07048 0.08210 0.10701 Eigenvalues --- 0.12437 0.12769 0.15748 0.27621 0.28724 Eigenvalues --- 0.29129 0.29653 0.30007 0.30788 0.31621 Eigenvalues --- 0.35547 0.35663 0.40936 0.41002 0.47012 Eigenvalues --- 0.49921 0.562881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11454 0.12057 0.00058 0.47687 0.00149 R6 R7 R8 R9 R10 1 -0.02108 -0.18902 -0.00204 -0.00473 0.02238 R11 R12 R13 R14 R15 1 0.13253 0.53277 0.00067 -0.00208 0.12672 R16 R17 R18 R19 R20 1 0.00773 -0.13279 0.00052 -0.03288 -0.00067 A1 A2 A3 A4 A5 1 0.01518 0.01110 -0.02073 0.02529 0.01770 A6 A7 A8 A9 A10 1 0.01949 -0.02437 0.02372 -0.01472 -0.03855 A11 A12 A13 A14 A15 1 -0.07200 -0.05270 0.01645 0.04199 -0.00492 A16 A17 A18 A19 A20 1 -0.01822 -0.02482 -0.07708 -0.09835 -0.02955 A21 A22 A23 A24 A25 1 -0.00835 0.00434 0.03985 -0.02047 -0.07836 A26 A27 A28 A29 A30 1 -0.04655 0.00216 -0.00961 -0.02706 -0.10796 A31 A32 A33 A34 A35 1 -0.06802 -0.02735 0.01887 0.00900 0.02284 A36 A37 A38 A39 A40 1 0.01835 0.01917 0.01178 -0.01880 0.01138 A41 A42 D1 D2 D3 1 0.15954 0.13386 0.00015 -0.00384 0.16183 D4 D5 D6 D7 D8 1 -0.02457 -0.02857 0.13710 -0.00327 -0.02605 D9 D10 D11 D12 D13 1 0.02539 0.00261 0.01735 0.01925 0.02824 D14 D15 D16 D17 D18 1 0.02398 -0.00313 -0.00122 0.00777 0.00350 D19 D20 D21 D22 D23 1 -0.02029 0.13574 0.00823 0.03726 -0.07609 D24 D25 D26 D27 D28 1 -0.04175 -0.01273 -0.12608 0.08786 0.11688 D29 D30 D31 D32 D33 1 0.00353 -0.09344 -0.13708 0.03416 -0.09724 D34 D35 D36 D37 D38 1 -0.02941 0.00788 -0.03531 0.00198 -0.03673 D39 D40 D41 D42 D43 1 0.00055 -0.01921 0.01808 0.09510 0.11171 D44 D45 D46 D47 D48 1 -0.04756 0.10906 0.02320 0.04221 -0.01217 D49 D50 D51 D52 D53 1 0.00684 -0.17516 -0.15615 0.04098 -0.11481 RFO step: Lambda0=4.941581734D-09 Lambda=-7.10122473D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071280 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58894 -0.00003 0.00000 -0.00001 -0.00001 2.58893 R2 2.63491 0.00006 0.00000 0.00013 0.00013 2.63504 R3 2.03047 0.00000 0.00000 -0.00001 -0.00001 2.03046 R4 4.17709 -0.00002 0.00000 -0.00110 -0.00110 4.17599 R5 2.03014 0.00001 0.00000 -0.00001 -0.00001 2.03013 R6 2.02376 -0.00008 0.00000 -0.00033 -0.00033 2.02344 R7 2.60001 0.00003 0.00000 -0.00004 -0.00004 2.59998 R8 2.02906 0.00002 0.00000 0.00005 0.00005 2.02911 R9 2.02347 0.00001 0.00000 0.00004 0.00004 2.02351 R10 5.52740 0.00002 0.00000 0.00141 0.00141 5.52881 R11 4.50831 -0.00002 0.00000 -0.00016 -0.00016 4.50815 R12 4.17373 0.00000 0.00000 0.00119 0.00119 4.17491 R13 2.02919 -0.00002 0.00000 -0.00007 -0.00007 2.02911 R14 2.02363 -0.00003 0.00000 -0.00010 -0.00010 2.02353 R15 4.50690 0.00000 0.00000 0.00092 0.00092 4.50782 R16 5.53282 0.00000 0.00000 -0.00170 -0.00170 5.53112 R17 2.58897 0.00000 0.00000 0.00000 0.00000 2.58896 R18 2.03014 -0.00001 0.00000 -0.00003 -0.00003 2.03011 R19 2.02373 -0.00009 0.00000 -0.00028 -0.00028 2.02345 R20 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 A1 2.12039 0.00000 0.00000 -0.00024 -0.00024 2.12015 A2 2.07541 -0.00002 0.00000 0.00003 0.00003 2.07544 A3 2.06418 0.00002 0.00000 0.00009 0.00009 2.06427 A4 1.77338 -0.00001 0.00000 0.00001 0.00001 1.77338 A5 2.09339 0.00000 0.00000 0.00008 0.00008 2.09346 A6 2.10983 -0.00004 0.00000 -0.00095 -0.00095 2.10887 A7 1.80545 0.00000 0.00000 -0.00038 -0.00038 1.80506 A8 2.00047 0.00004 0.00000 0.00082 0.00082 2.00129 A9 1.90471 0.00002 0.00000 0.00027 0.00027 1.90498 A10 1.58899 -0.00002 0.00000 -0.00077 -0.00077 1.58823 A11 1.60065 0.00001 0.00000 0.00064 0.00064 1.60129 A12 1.05331 0.00001 0.00000 -0.00022 -0.00022 1.05309 A13 2.09002 0.00000 0.00000 0.00016 0.00016 2.09018 A14 2.09429 -0.00001 0.00000 -0.00013 -0.00013 2.09417 A15 2.01008 0.00000 0.00000 -0.00011 -0.00011 2.00997 A16 1.71207 0.00001 0.00000 0.00074 0.00074 1.71281 A17 1.30730 0.00001 0.00000 0.00018 0.00018 1.30748 A18 2.39706 -0.00001 0.00000 -0.00053 -0.00053 2.39653 A19 2.05196 0.00000 0.00000 0.00084 0.00084 2.05281 A20 0.78390 0.00001 0.00000 -0.00060 -0.00060 0.78329 A21 1.90507 -0.00001 0.00000 -0.00030 -0.00030 1.90478 A22 2.08997 0.00001 0.00000 0.00013 0.00013 2.09010 A23 2.09383 -0.00001 0.00000 0.00001 0.00001 2.09383 A24 1.58819 -0.00001 0.00000 0.00022 0.00022 1.58840 A25 1.60281 0.00000 0.00000 -0.00054 -0.00054 1.60226 A26 1.05323 -0.00001 0.00000 -0.00033 -0.00033 1.05290 A27 2.00983 0.00001 0.00000 0.00016 0.00016 2.00998 A28 1.30836 0.00001 0.00000 -0.00008 -0.00008 1.30828 A29 1.71511 0.00001 0.00000 -0.00085 -0.00085 1.71425 A30 2.05484 -0.00001 0.00000 -0.00081 -0.00081 2.05404 A31 2.39582 -0.00002 0.00000 0.00011 0.00011 2.39593 A32 0.78322 0.00001 0.00000 -0.00023 -0.00023 0.78300 A33 1.77344 -0.00002 0.00000 0.00003 0.00003 1.77347 A34 1.80461 0.00001 0.00000 0.00056 0.00056 1.80517 A35 2.09348 0.00003 0.00000 0.00021 0.00021 2.09369 A36 2.10896 -0.00003 0.00000 -0.00023 -0.00023 2.10873 A37 2.00121 -0.00001 0.00000 -0.00025 -0.00025 2.00096 A38 2.11987 0.00001 0.00000 0.00012 0.00012 2.11999 A39 2.06432 0.00001 0.00000 0.00002 0.00002 2.06434 A40 2.07564 -0.00002 0.00000 -0.00014 -0.00014 2.07550 A41 1.42063 0.00000 0.00000 -0.00038 -0.00038 1.42024 A42 1.41926 0.00003 0.00000 0.00057 0.00057 1.41983 D1 1.02552 0.00000 0.00000 0.00031 0.00031 1.02583 D2 2.99937 -0.00001 0.00000 -0.00013 -0.00013 2.99924 D3 -0.58238 -0.00001 0.00000 -0.00008 -0.00008 -0.58246 D4 -1.88227 0.00001 0.00000 0.00085 0.00085 -1.88142 D5 0.09158 0.00001 0.00000 0.00041 0.00041 0.09199 D6 2.79302 0.00001 0.00000 0.00046 0.00046 2.79348 D7 -0.00058 0.00001 0.00000 0.00032 0.00032 -0.00026 D8 -2.90913 0.00001 0.00000 0.00037 0.00037 -2.90876 D9 2.90866 -0.00001 0.00000 -0.00022 -0.00022 2.90844 D10 0.00011 -0.00001 0.00000 -0.00018 -0.00018 -0.00006 D11 -0.87968 -0.00001 0.00000 -0.00158 -0.00159 -0.88127 D12 -3.01098 -0.00001 0.00000 -0.00150 -0.00150 -3.01248 D13 1.26124 -0.00001 0.00000 -0.00138 -0.00138 1.25986 D14 -1.28792 0.00002 0.00000 -0.00019 -0.00019 -1.28811 D15 -3.06064 -0.00001 0.00000 -0.00151 -0.00151 -3.06216 D16 1.09124 -0.00001 0.00000 -0.00142 -0.00142 1.08981 D17 -0.91973 -0.00001 0.00000 -0.00131 -0.00131 -0.92103 D18 2.81431 0.00002 0.00000 -0.00012 -0.00012 2.81419 D19 1.32725 0.00000 0.00000 0.00062 0.00062 1.32788 D20 -2.23255 0.00000 0.00000 0.00053 0.00053 -2.23203 D21 -0.00258 0.00001 0.00000 0.00161 0.00161 -0.00098 D22 -1.79487 0.00002 0.00000 0.00147 0.00147 -1.79340 D23 1.80992 0.00000 0.00000 0.00072 0.00072 1.81065 D24 1.79049 -0.00001 0.00000 0.00090 0.00090 1.79139 D25 -0.00179 0.00001 0.00000 0.00076 0.00076 -0.00103 D26 -2.68019 -0.00001 0.00000 0.00002 0.00002 -2.68017 D27 -1.81237 -0.00001 0.00000 0.00069 0.00069 -1.81168 D28 2.67853 0.00000 0.00000 0.00055 0.00055 2.67908 D29 0.00014 -0.00002 0.00000 -0.00020 -0.00020 -0.00006 D30 1.66330 0.00004 0.00000 0.00058 0.00058 1.66387 D31 -3.10894 0.00001 0.00000 -0.00078 -0.00078 -3.10972 D32 0.69545 -0.00001 0.00000 -0.00112 -0.00112 0.69433 D33 2.14476 0.00001 0.00000 0.00033 0.00033 2.14509 D34 0.88453 -0.00001 0.00000 -0.00145 -0.00145 0.88309 D35 3.06528 0.00001 0.00000 -0.00097 -0.00097 3.06431 D36 3.01553 -0.00001 0.00000 -0.00129 -0.00129 3.01424 D37 -1.08691 0.00001 0.00000 -0.00081 -0.00081 -1.08771 D38 -1.25690 0.00000 0.00000 -0.00114 -0.00114 -1.25804 D39 0.92385 0.00002 0.00000 -0.00066 -0.00066 0.92319 D40 1.28849 -0.00003 0.00000 -0.00020 -0.00020 1.28829 D41 -2.81394 -0.00001 0.00000 0.00028 0.00028 -2.81367 D42 -1.66329 -0.00006 0.00000 -0.00075 -0.00075 -1.66404 D43 3.11165 -0.00004 0.00000 -0.00144 -0.00144 3.11021 D44 -0.68938 -0.00003 0.00000 -0.00258 -0.00258 -0.69196 D45 -2.14467 -0.00004 0.00000 -0.00068 -0.00068 -2.14534 D46 -1.02640 -0.00001 0.00000 0.00022 0.00022 -1.02618 D47 1.88068 -0.00001 0.00000 0.00019 0.00019 1.88087 D48 -2.99929 -0.00002 0.00000 -0.00060 -0.00060 -2.99989 D49 -0.09221 -0.00002 0.00000 -0.00062 -0.00062 -0.09284 D50 0.58236 0.00000 0.00000 0.00016 0.00016 0.58252 D51 -2.79374 0.00000 0.00000 0.00014 0.00014 -2.79361 D52 -1.32843 0.00001 0.00000 0.00014 0.00014 -1.32829 D53 2.23141 0.00002 0.00000 0.00075 0.00075 2.23216 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003151 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-3.525775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092968 -0.042833 0.264081 2 6 0 0.017661 0.126520 1.621489 3 6 0 2.144396 -0.012271 2.205545 4 6 0 2.691398 -1.146683 1.651599 5 6 0 1.140585 -2.203622 0.485955 6 6 0 0.647116 -1.193067 -0.296493 7 1 0 -0.077402 0.803712 -0.375313 8 1 0 -0.291313 1.071863 2.027661 9 1 0 1.878810 -0.001965 3.245892 10 1 0 2.850436 -2.014881 2.263076 11 1 0 0.881248 -1.186293 -1.345116 12 1 0 1.678323 -3.017217 0.035404 13 1 0 3.330119 -1.069436 0.795626 14 1 0 2.357642 0.947167 1.780563 15 1 0 0.694404 -2.432795 1.431968 16 1 0 -0.135766 -0.710606 2.271257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370003 0.000000 3 C 2.824637 2.209838 0.000000 4 C 3.145716 2.961558 1.375848 0.000000 5 C 2.411584 2.824882 2.960852 2.209268 0.000000 6 C 1.394404 2.411675 3.145841 2.824235 1.370021 7 H 1.074472 2.110650 3.501863 3.946983 3.356983 8 H 2.121422 1.074296 2.672015 3.736299 3.893069 9 H 3.475931 2.473675 1.073761 2.124252 3.606870 10 H 3.935553 3.608579 2.124205 1.073761 2.473331 11 H 2.125654 3.357083 3.947286 3.501216 2.110696 12 H 3.378255 3.893142 3.735832 2.671574 1.074289 13 H 3.437383 3.617283 2.124008 1.070805 2.485223 14 H 2.899753 2.484809 1.070797 2.124201 3.617279 15 H 2.727197 2.654052 2.925719 2.385437 1.070765 16 H 2.127673 1.070756 2.385608 2.926943 2.654330 6 7 8 9 10 6 C 0.000000 7 H 2.125622 0.000000 8 H 3.378202 2.427333 0.000000 9 H 3.935007 4.193925 2.710465 0.000000 10 H 3.475828 4.845389 4.410667 2.441682 0.000000 11 H 1.074465 2.412395 4.224902 4.845112 4.193245 12 H 2.121572 4.225016 4.956726 4.408987 2.709437 13 H 2.899399 4.060909 4.383816 3.041315 1.810351 14 H 3.438118 3.255430 2.663376 1.810338 3.041281 15 H 2.127613 3.786413 3.689053 3.256082 2.348162 16 H 2.727455 3.049737 1.805749 2.347466 3.258619 11 12 13 14 15 11 H 0.000000 12 H 2.427642 0.000000 13 H 3.254751 2.664624 0.000000 14 H 4.062174 4.384449 2.445914 0.000000 15 H 3.049733 1.805557 3.034909 3.783123 0.000000 16 H 3.786654 3.689229 3.783993 3.034152 2.087947 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.294466 -0.696214 -0.290653 2 6 0 0.429109 -1.412348 0.493704 3 6 0 -1.529510 -0.688832 -0.229984 4 6 0 -1.530177 0.687016 -0.230654 5 6 0 0.426662 1.412533 0.494103 6 6 0 1.293404 0.698190 -0.290390 7 1 0 1.830557 -1.204627 -1.070789 8 1 0 0.358850 -2.478263 0.379686 9 1 0 -2.036508 -1.221650 0.552334 10 1 0 -2.038518 1.220031 0.550658 11 1 0 1.828748 1.207768 -1.070269 12 1 0 0.354948 2.478461 0.381178 13 1 0 -1.424933 1.221499 -1.152540 14 1 0 -1.423820 -1.224415 -1.151171 15 1 0 0.122503 1.043534 1.452156 16 1 0 0.124461 -1.044411 1.452000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458631 3.6236532 2.3543451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5526203001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603208475 A.U. after 15 cycles Convg = 0.4384D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009941 0.000013074 -0.000005158 2 6 0.000019620 0.000049206 -0.000020070 3 6 -0.000064346 0.000047583 0.000021718 4 6 0.000016896 -0.000009425 -0.000007962 5 6 0.000009097 -0.000039612 -0.000021687 6 6 0.000014387 -0.000011375 -0.000003359 7 1 0.000013152 0.000003761 0.000000985 8 1 -0.000017539 -0.000021793 0.000026585 9 1 0.000026775 -0.000002459 0.000006741 10 1 -0.000010555 -0.000003903 -0.000000400 11 1 0.000006173 0.000004920 -0.000000241 12 1 0.000006573 -0.000000276 -0.000003901 13 1 -0.000014361 -0.000012485 -0.000014810 14 1 0.000007277 -0.000009278 -0.000013870 15 1 -0.000002493 0.000004514 0.000022401 16 1 -0.000000715 -0.000012453 0.000013028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064346 RMS 0.000019230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027855 RMS 0.000008339 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.07398 -0.00114 0.01068 0.01160 0.01204 Eigenvalues --- 0.01344 0.01736 0.01798 0.02139 0.02261 Eigenvalues --- 0.02327 0.02433 0.02687 0.02718 0.03212 Eigenvalues --- 0.03349 0.03982 0.04088 0.04982 0.05576 Eigenvalues --- 0.05921 0.06937 0.07074 0.08218 0.10660 Eigenvalues --- 0.12437 0.12769 0.15774 0.27622 0.28728 Eigenvalues --- 0.29266 0.29666 0.30049 0.30805 0.32003 Eigenvalues --- 0.35547 0.35663 0.40938 0.41003 0.47159 Eigenvalues --- 0.49985 0.563191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11547 0.12064 0.00061 0.48123 0.00170 R6 R7 R8 R9 R10 1 -0.02190 -0.18803 -0.00206 -0.00492 0.00875 R11 R12 R13 R14 R15 1 0.13789 0.52550 0.00058 -0.00232 0.12386 R16 R17 R18 R19 R20 1 0.02442 -0.13120 0.00042 -0.03322 -0.00087 A1 A2 A3 A4 A5 1 0.01659 0.01005 -0.02063 0.02111 0.01599 A6 A7 A8 A9 A10 1 0.02322 -0.02365 0.02314 -0.01274 -0.03998 A11 A12 A13 A14 A15 1 -0.07818 -0.05236 0.01834 0.04350 -0.00605 A16 A17 A18 A19 A20 1 -0.02181 -0.02801 -0.07776 -0.10603 -0.02777 A21 A22 A23 A24 A25 1 -0.01022 0.00475 0.03807 -0.02097 -0.07398 A26 A27 A28 A29 A30 1 -0.04703 0.00270 -0.00692 -0.02257 -0.10222 A31 A32 A33 A34 A35 1 -0.06983 -0.02936 0.01714 0.00906 0.02457 A36 A37 A38 A39 A40 1 0.01658 0.01908 0.01042 -0.01789 0.01187 A41 A42 D1 D2 D3 1 0.16136 0.13027 0.00038 -0.00652 0.16261 D4 D5 D6 D7 D8 1 -0.02662 -0.03352 0.13561 -0.00515 -0.02823 D9 D10 D11 D12 D13 1 0.02563 0.00255 0.02159 0.02156 0.03191 D14 D15 D16 D17 D18 1 0.02303 0.00454 0.00451 0.01487 0.00599 D19 D20 D21 D22 D23 1 -0.02444 0.13459 0.00193 0.03263 -0.07904 D24 D25 D26 D27 D28 1 -0.04761 -0.01692 -0.12858 0.08722 0.11791 D29 D30 D31 D32 D33 1 0.00624 -0.09073 -0.13399 0.04786 -0.09480 D34 D35 D36 D37 D38 1 -0.02166 0.01686 -0.02777 0.01075 -0.02851 D39 D40 D41 D42 D43 1 0.01001 -0.01713 0.02138 0.09516 0.11498 D44 D45 D46 D47 D48 1 -0.03686 0.10949 0.01867 0.03804 -0.01639 D49 D50 D51 D52 D53 1 0.00298 -0.17876 -0.15940 0.04172 -0.11391 RFO step: Lambda0=6.199749533D-09 Lambda=-1.13828997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02823104 RMS(Int)= 0.00058877 Iteration 2 RMS(Cart)= 0.00057448 RMS(Int)= 0.00026671 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58893 0.00001 0.00000 -0.00292 -0.00289 2.58604 R2 2.63504 0.00003 0.00000 0.00044 0.00066 2.63570 R3 2.03046 0.00000 0.00000 -0.00005 -0.00005 2.03041 R4 4.17599 -0.00001 0.00000 -0.01245 -0.01236 4.16363 R5 2.03013 0.00000 0.00000 -0.00011 -0.00011 2.03002 R6 2.02344 0.00002 0.00000 0.00551 0.00554 2.02898 R7 2.59998 0.00003 0.00000 -0.00201 -0.00155 2.59843 R8 2.02911 0.00000 0.00000 0.00010 0.00010 2.02921 R9 2.02351 0.00000 0.00000 0.00046 0.00046 2.02397 R10 5.52881 0.00002 0.00000 0.06265 0.06211 5.59092 R11 4.50815 0.00000 0.00000 0.00690 0.00719 4.51533 R12 4.17491 -0.00002 0.00000 0.01233 0.01249 4.18740 R13 2.02911 0.00000 0.00000 0.00092 0.00092 2.03003 R14 2.02353 0.00000 0.00000 0.00072 0.00072 2.02425 R15 4.50782 -0.00001 0.00000 0.00198 0.00222 4.51004 R16 5.53112 0.00001 0.00000 -0.05105 -0.05162 5.47950 R17 2.58896 0.00001 0.00000 -0.00199 -0.00180 2.58716 R18 2.03011 0.00001 0.00000 0.00035 0.00035 2.03046 R19 2.02345 0.00002 0.00000 0.00400 0.00413 2.02759 R20 2.03044 0.00000 0.00000 0.00029 0.00029 2.03074 A1 2.12015 0.00000 0.00000 0.00016 0.00007 2.12022 A2 2.07544 0.00000 0.00000 -0.00056 -0.00051 2.07494 A3 2.06427 0.00000 0.00000 -0.00022 -0.00021 2.06407 A4 1.77338 -0.00001 0.00000 -0.01147 -0.01185 1.76154 A5 2.09346 0.00001 0.00000 0.00382 0.00395 2.09741 A6 2.10887 0.00000 0.00000 0.01058 0.01089 2.11977 A7 1.80506 0.00000 0.00000 0.00636 0.00663 1.81170 A8 2.00129 -0.00001 0.00000 -0.01564 -0.01602 1.98527 A9 1.90498 0.00000 0.00000 -0.00738 -0.00816 1.89682 A10 1.58823 0.00001 0.00000 -0.00126 -0.00107 1.58716 A11 1.60129 0.00000 0.00000 0.01923 0.01995 1.62124 A12 1.05309 0.00001 0.00000 -0.00759 -0.00729 1.04580 A13 2.09018 -0.00001 0.00000 -0.00049 -0.00030 2.08987 A14 2.09417 0.00000 0.00000 -0.00853 -0.00887 2.08530 A15 2.00997 0.00001 0.00000 0.00512 0.00519 2.01516 A16 1.71281 0.00000 0.00000 0.04161 0.04154 1.75435 A17 1.30748 0.00001 0.00000 0.01510 0.01544 1.32292 A18 2.39653 0.00000 0.00000 -0.03027 -0.03071 2.36582 A19 2.05281 0.00000 0.00000 0.02578 0.02585 2.07866 A20 0.78329 0.00001 0.00000 -0.00583 -0.00534 0.77795 A21 1.90478 0.00001 0.00000 0.00842 0.00762 1.91240 A22 2.09010 0.00000 0.00000 -0.00139 -0.00125 2.08885 A23 2.09383 0.00000 0.00000 0.00813 0.00782 2.10165 A24 1.58840 -0.00001 0.00000 0.00396 0.00420 1.59260 A25 1.60226 -0.00001 0.00000 -0.02662 -0.02591 1.57635 A26 1.05290 0.00001 0.00000 0.01016 0.01049 1.06339 A27 2.00998 0.00000 0.00000 -0.00097 -0.00091 2.00908 A28 1.30828 -0.00001 0.00000 -0.01607 -0.01565 1.29263 A29 1.71425 0.00000 0.00000 -0.04204 -0.04223 1.67203 A30 2.05404 -0.00001 0.00000 -0.03201 -0.03200 2.02204 A31 2.39593 0.00000 0.00000 0.02538 0.02493 2.42086 A32 0.78300 0.00001 0.00000 0.00944 0.00993 0.79292 A33 1.77347 -0.00001 0.00000 -0.00336 -0.00372 1.76975 A34 1.80517 0.00000 0.00000 -0.00312 -0.00289 1.80228 A35 2.09369 0.00000 0.00000 -0.00430 -0.00430 2.08939 A36 2.10873 0.00000 0.00000 0.00216 0.00250 2.11123 A37 2.00096 0.00001 0.00000 0.00775 0.00735 2.00831 A38 2.11999 0.00000 0.00000 0.00165 0.00173 2.12172 A39 2.06434 0.00000 0.00000 -0.00229 -0.00235 2.06199 A40 2.07550 0.00000 0.00000 0.00044 0.00040 2.07590 A41 1.42024 0.00000 0.00000 -0.01734 -0.01756 1.40269 A42 1.41983 0.00000 0.00000 0.01030 0.01001 1.42984 D1 1.02583 0.00000 0.00000 0.01484 0.01461 1.04044 D2 2.99924 0.00001 0.00000 0.01638 0.01624 3.01548 D3 -0.58246 0.00001 0.00000 0.00926 0.00918 -0.57327 D4 -1.88142 0.00001 0.00000 0.01794 0.01781 -1.86361 D5 0.09199 0.00001 0.00000 0.01947 0.01944 0.11143 D6 2.79348 0.00001 0.00000 0.01236 0.01239 2.80587 D7 -0.00026 0.00000 0.00000 0.00990 0.00988 0.00963 D8 -2.90876 0.00000 0.00000 0.01083 0.01091 -2.89785 D9 2.90844 0.00000 0.00000 0.00678 0.00666 2.91510 D10 -0.00006 0.00000 0.00000 0.00771 0.00769 0.00763 D11 -0.88127 0.00000 0.00000 -0.06085 -0.06056 -0.94183 D12 -3.01248 0.00000 0.00000 -0.05803 -0.05788 -3.07036 D13 1.25986 0.00000 0.00000 -0.06375 -0.06378 1.19608 D14 -1.28811 0.00000 0.00000 -0.00880 -0.00859 -1.29669 D15 -3.06216 -0.00001 0.00000 -0.06276 -0.06252 -3.12468 D16 1.08981 -0.00001 0.00000 -0.05994 -0.05984 1.02997 D17 -0.92103 -0.00002 0.00000 -0.06566 -0.06574 -0.98678 D18 2.81419 -0.00001 0.00000 -0.01071 -0.01055 2.80364 D19 1.32788 -0.00002 0.00000 -0.00404 -0.00414 1.32374 D20 -2.23203 -0.00001 0.00000 -0.00658 -0.00653 -2.23856 D21 -0.00098 0.00000 0.00000 0.06384 0.06386 0.06289 D22 -1.79340 0.00000 0.00000 0.05397 0.05414 -1.73925 D23 1.81065 -0.00001 0.00000 0.04014 0.04031 1.85095 D24 1.79139 0.00001 0.00000 0.05713 0.05699 1.84838 D25 -0.00103 0.00001 0.00000 0.04726 0.04727 0.04624 D26 -2.68017 0.00000 0.00000 0.03343 0.03343 -2.64674 D27 -1.81168 0.00000 0.00000 0.04892 0.04876 -1.76292 D28 2.67908 0.00000 0.00000 0.03905 0.03904 2.71812 D29 -0.00006 0.00000 0.00000 0.02522 0.02520 0.02515 D30 1.66387 0.00001 0.00000 0.01319 0.01317 1.67704 D31 -3.10972 0.00002 0.00000 -0.01374 -0.01404 -3.12376 D32 0.69433 0.00000 0.00000 -0.05684 -0.05607 0.63826 D33 2.14509 0.00001 0.00000 0.01877 0.01872 2.16382 D34 0.88309 0.00000 0.00000 -0.05436 -0.05456 0.82853 D35 3.06431 0.00000 0.00000 -0.06190 -0.06211 3.00220 D36 3.01424 0.00000 0.00000 -0.05220 -0.05227 2.96198 D37 -1.08771 0.00000 0.00000 -0.05974 -0.05982 -1.14753 D38 -1.25804 0.00000 0.00000 -0.05391 -0.05384 -1.31188 D39 0.92319 0.00000 0.00000 -0.06145 -0.06139 0.86180 D40 1.28829 0.00000 0.00000 -0.00072 -0.00082 1.28747 D41 -2.81367 0.00000 0.00000 -0.00826 -0.00838 -2.82204 D42 -1.66404 -0.00001 0.00000 0.01792 0.01790 -1.64614 D43 3.11021 0.00000 0.00000 -0.01291 -0.01256 3.09765 D44 -0.69196 -0.00001 0.00000 -0.05570 -0.05635 -0.74831 D45 -2.14534 -0.00001 0.00000 0.02145 0.02139 -2.12395 D46 -1.02618 0.00000 0.00000 0.00477 0.00498 -1.02121 D47 1.88087 0.00000 0.00000 0.00349 0.00359 1.88446 D48 -2.99989 0.00001 0.00000 0.01308 0.01318 -2.98671 D49 -0.09284 0.00000 0.00000 0.01180 0.01179 -0.08104 D50 0.58252 -0.00001 0.00000 -0.00348 -0.00338 0.57915 D51 -2.79361 -0.00001 0.00000 -0.00476 -0.00477 -2.79838 D52 -1.32829 0.00002 0.00000 0.01076 0.01082 -1.31748 D53 2.23216 0.00000 0.00000 -0.00218 -0.00230 2.22986 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.126856 0.001800 NO RMS Displacement 0.028250 0.001200 NO Predicted change in Energy=-5.702988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092354 -0.042609 0.275316 2 6 0 0.017006 0.111200 1.633030 3 6 0 2.147685 0.006434 2.184165 4 6 0 2.678857 -1.153305 1.670780 5 6 0 1.142343 -2.205587 0.469974 6 6 0 0.652780 -1.183699 -0.298414 7 1 0 -0.080337 0.810894 -0.354086 8 1 0 -0.310895 1.043817 2.053385 9 1 0 1.898792 0.062280 3.227240 10 1 0 2.801497 -2.009728 2.307574 11 1 0 0.894835 -1.158103 -1.345104 12 1 0 1.694496 -3.002661 0.007056 13 1 0 3.330079 -1.121790 0.820865 14 1 0 2.371300 0.942134 1.713433 15 1 0 0.692964 -2.451594 1.412718 16 1 0 -0.123130 -0.730090 2.285260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368475 0.000000 3 C 2.805441 2.203297 0.000000 4 C 3.141809 2.947176 1.375028 0.000000 5 C 2.412228 2.826055 2.973584 2.215876 0.000000 6 C 1.394751 2.410695 3.132788 2.825533 1.369068 7 H 1.074447 2.108952 3.471881 3.946050 3.357555 8 H 2.122371 1.074240 2.671682 3.729926 3.895859 9 H 3.462381 2.466783 1.073812 2.123374 3.649377 10 H 3.916515 3.564650 2.123113 1.074247 2.483531 11 H 2.124633 3.354251 3.921928 3.504042 2.110211 12 H 3.376497 3.892801 3.741636 2.675269 1.074474 13 H 3.456171 3.627165 2.128269 1.071186 2.466563 14 H 2.869058 2.497922 1.071039 2.118319 3.600649 15 H 2.730866 2.659580 2.958588 2.386612 1.072953 16 H 2.135167 1.073690 2.389412 2.899625 2.659658 6 7 8 9 10 6 C 0.000000 7 H 2.125785 0.000000 8 H 3.379564 2.429676 0.000000 9 H 3.941478 4.159721 2.687762 0.000000 10 H 3.477137 4.831698 4.367577 2.440057 0.000000 11 H 1.074619 2.410399 4.225158 4.837726 4.207455 12 H 2.118279 4.221808 4.958129 4.450302 2.739297 13 H 2.902507 4.092275 4.411989 3.039941 1.810562 14 H 3.394113 3.209733 2.705564 1.813565 3.041638 15 H 2.130058 3.789910 3.692707 3.326570 2.332792 16 H 2.735538 3.056569 1.798824 2.367138 3.192400 11 12 13 14 15 11 H 0.000000 12 H 2.422847 0.000000 13 H 3.259318 2.622040 0.000000 14 H 3.993193 4.350999 2.444527 0.000000 15 H 3.052778 1.811803 3.012149 3.797976 0.000000 16 H 3.794601 3.695749 3.771278 3.057041 2.095451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.273710 -0.724391 -0.284927 2 6 0 0.395941 -1.412086 0.508371 3 6 0 -1.530942 -0.664802 -0.255309 4 6 0 -1.520802 0.709334 -0.206834 5 6 0 0.463131 1.413075 0.485167 6 6 0 1.302911 0.669970 -0.300270 7 1 0 1.794275 -1.252752 -1.062283 8 1 0 0.310226 -2.479234 0.419833 9 1 0 -2.063334 -1.220336 0.493699 10 1 0 -2.009761 1.216634 0.604075 11 1 0 1.839425 1.157018 -1.093834 12 1 0 0.408665 2.477401 0.348285 13 1 0 -1.417439 1.282940 -1.105572 14 1 0 -1.411263 -1.159850 -1.197503 15 1 0 0.157892 1.062910 1.452349 16 1 0 0.087619 -1.031331 1.463763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4375628 3.6370878 2.3621395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6674114265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603030474 A.U. after 12 cycles Convg = 0.5809D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596745 -0.000649462 -0.000948285 2 6 -0.001267505 -0.000551104 0.003589601 3 6 0.001309067 -0.000622699 -0.000303440 4 6 0.000984514 -0.001531846 0.000038544 5 6 -0.000462882 0.000308077 0.000879301 6 6 -0.000346499 0.000313251 -0.000147933 7 1 -0.000255443 -0.000045002 0.000045392 8 1 0.000692611 0.000965316 -0.000797894 9 1 -0.000674513 0.000178618 -0.000306635 10 1 0.000607964 0.000421428 -0.000000597 11 1 -0.000028698 -0.000211181 0.000047708 12 1 -0.000474138 -0.000429970 0.000722952 13 1 -0.000155206 0.000667607 0.000564367 14 1 -0.000562345 0.000432773 0.000801609 15 1 0.000601423 0.000122654 -0.001754821 16 1 0.000628393 0.000631540 -0.002429867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003589601 RMS 0.000908525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001700761 RMS 0.000382421 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.07205 0.00205 0.00876 0.01090 0.01207 Eigenvalues --- 0.01321 0.01698 0.01792 0.02164 0.02246 Eigenvalues --- 0.02299 0.02405 0.02685 0.02998 0.03194 Eigenvalues --- 0.03418 0.04013 0.04114 0.05131 0.05814 Eigenvalues --- 0.05859 0.07012 0.07173 0.08260 0.10635 Eigenvalues --- 0.12431 0.12768 0.15791 0.27623 0.28730 Eigenvalues --- 0.29665 0.29923 0.30090 0.30885 0.32379 Eigenvalues --- 0.35547 0.35665 0.40947 0.41003 0.47376 Eigenvalues --- 0.50201 0.564181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11580 0.11861 0.00059 0.48720 0.00138 R6 R7 R8 R9 R10 1 -0.01856 -0.18924 -0.00154 -0.00473 0.01819 R11 R12 R13 R14 R15 1 0.13198 0.51295 0.00104 -0.00136 0.12284 R16 R17 R18 R19 R20 1 0.01590 -0.13090 0.00078 -0.03012 -0.00082 A1 A2 A3 A4 A5 1 0.02055 0.00835 -0.02226 0.01809 0.01535 A6 A7 A8 A9 A10 1 0.03546 -0.02084 0.01495 -0.01903 -0.03517 A11 A12 A13 A14 A15 1 -0.07803 -0.05261 0.01892 0.04218 -0.00313 A16 A17 A18 A19 A20 1 -0.01691 -0.02808 -0.07693 -0.10432 -0.02413 A21 A22 A23 A24 A25 1 -0.00287 0.00725 0.04086 -0.02394 -0.07993 A26 A27 A28 A29 A30 1 -0.04054 -0.00397 -0.00899 -0.02430 -0.10801 A31 A32 A33 A34 A35 1 -0.07026 -0.02457 0.01301 0.00586 0.02040 A36 A37 A38 A39 A40 1 0.01464 0.02471 0.00866 -0.01812 0.01328 A41 A42 D1 D2 D3 1 0.15615 0.13043 0.00071 -0.00525 0.17090 D4 D5 D6 D7 D8 1 -0.02861 -0.03457 0.14159 -0.00427 -0.02461 D9 D10 D11 D12 D13 1 0.02885 0.00851 0.01750 0.01581 0.02449 D14 D15 D16 D17 D18 1 0.02227 0.00113 -0.00056 0.00812 0.00589 D19 D20 D21 D22 D23 1 -0.03808 0.12731 0.00196 0.03030 -0.08055 D24 D25 D26 D27 D28 1 -0.04541 -0.01708 -0.12793 0.09146 0.11979 D29 D30 D31 D32 D33 1 0.00894 -0.09009 -0.13399 0.04144 -0.08824 D34 D35 D36 D37 D38 1 -0.02493 0.00552 -0.02813 0.00232 -0.03463 D39 D40 D41 D42 D43 1 -0.00418 -0.01509 0.01536 0.10625 0.12502 D44 D45 D46 D47 D48 1 -0.03422 0.12347 0.01558 0.03198 -0.01011 D49 D50 D51 D52 D53 1 0.00629 -0.17835 -0.16195 0.04066 -0.11938 RFO step: Lambda0=4.530687873D-06 Lambda=-3.37531668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02403854 RMS(Int)= 0.00042704 Iteration 2 RMS(Cart)= 0.00041495 RMS(Int)= 0.00019222 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58604 0.00080 0.00000 0.00304 0.00307 2.58911 R2 2.63570 -0.00004 0.00000 -0.00076 -0.00060 2.63510 R3 2.03041 -0.00002 0.00000 0.00004 0.00004 2.03045 R4 4.16363 0.00060 0.00000 0.00970 0.00975 4.17338 R5 2.03002 0.00031 0.00000 0.00011 0.00011 2.03013 R6 2.02898 -0.00136 0.00000 -0.00558 -0.00556 2.02342 R7 2.59843 0.00055 0.00000 0.00133 0.00166 2.60008 R8 2.02921 -0.00013 0.00000 -0.00013 -0.00013 2.02908 R9 2.02397 -0.00009 0.00000 -0.00043 -0.00043 2.02354 R10 5.59092 -0.00014 0.00000 -0.05105 -0.05142 5.53950 R11 4.51533 -0.00041 0.00000 -0.00774 -0.00752 4.50782 R12 4.18740 0.00090 0.00000 -0.00965 -0.00953 4.17786 R13 2.03003 -0.00027 0.00000 -0.00086 -0.00086 2.02917 R14 2.02425 -0.00052 0.00000 -0.00074 -0.00074 2.02350 R15 4.51004 0.00011 0.00000 -0.00077 -0.00061 4.50944 R16 5.47950 0.00009 0.00000 0.04324 0.04282 5.52232 R17 2.58716 0.00035 0.00000 0.00168 0.00183 2.58899 R18 2.03046 -0.00024 0.00000 -0.00036 -0.00036 2.03010 R19 2.02759 -0.00170 0.00000 -0.00417 -0.00409 2.02350 R20 2.03074 -0.00006 0.00000 -0.00026 -0.00026 2.03048 A1 2.12022 -0.00029 0.00000 -0.00019 -0.00026 2.11995 A2 2.07494 0.00009 0.00000 0.00050 0.00054 2.07548 A3 2.06407 0.00018 0.00000 0.00020 0.00021 2.06428 A4 1.76154 0.00041 0.00000 0.01124 0.01097 1.77251 A5 2.09741 -0.00020 0.00000 -0.00366 -0.00355 2.09386 A6 2.11977 -0.00072 0.00000 -0.01169 -0.01145 2.10832 A7 1.81170 -0.00015 0.00000 -0.00672 -0.00652 1.80518 A8 1.98527 0.00090 0.00000 0.01634 0.01606 2.00133 A9 1.89682 0.00025 0.00000 0.00843 0.00788 1.90470 A10 1.58716 -0.00046 0.00000 -0.00019 -0.00006 1.58710 A11 1.62124 -0.00010 0.00000 -0.01814 -0.01763 1.60361 A12 1.04580 -0.00005 0.00000 0.00641 0.00661 1.05241 A13 2.08987 0.00008 0.00000 0.00055 0.00068 2.09056 A14 2.08530 0.00038 0.00000 0.00854 0.00830 2.09360 A15 2.01516 -0.00036 0.00000 -0.00545 -0.00541 2.00975 A16 1.75435 0.00008 0.00000 -0.03483 -0.03488 1.71947 A17 1.32292 0.00001 0.00000 -0.01332 -0.01310 1.30981 A18 2.36582 -0.00007 0.00000 0.02638 0.02605 2.39187 A19 2.07866 -0.00036 0.00000 -0.02252 -0.02247 2.05619 A20 0.77795 -0.00006 0.00000 0.00397 0.00432 0.78227 A21 1.91240 -0.00053 0.00000 -0.00659 -0.00716 1.90524 A22 2.08885 0.00011 0.00000 0.00085 0.00096 2.08981 A23 2.10165 -0.00027 0.00000 -0.00712 -0.00736 2.09429 A24 1.59260 0.00018 0.00000 -0.00254 -0.00236 1.59024 A25 1.57635 0.00056 0.00000 0.02222 0.02273 1.59909 A26 1.06339 -0.00048 0.00000 -0.00973 -0.00949 1.05390 A27 2.00908 0.00010 0.00000 0.00110 0.00112 2.01020 A28 1.29263 0.00043 0.00000 0.01386 0.01416 1.30679 A29 1.67203 0.00034 0.00000 0.03661 0.03646 1.70849 A30 2.02204 0.00015 0.00000 0.02763 0.02766 2.04969 A31 2.42086 -0.00017 0.00000 -0.02082 -0.02116 2.39970 A32 0.79292 -0.00011 0.00000 -0.00878 -0.00842 0.78450 A33 1.76975 0.00058 0.00000 0.00436 0.00412 1.77387 A34 1.80228 -0.00014 0.00000 0.00246 0.00261 1.80489 A35 2.08939 0.00017 0.00000 0.00377 0.00377 2.09316 A36 2.11123 -0.00004 0.00000 -0.00237 -0.00213 2.10910 A37 2.00831 -0.00033 0.00000 -0.00669 -0.00697 2.00134 A38 2.12172 0.00001 0.00000 -0.00119 -0.00114 2.12058 A39 2.06199 0.00017 0.00000 0.00208 0.00205 2.06404 A40 2.07590 -0.00017 0.00000 -0.00068 -0.00070 2.07520 A41 1.40269 0.00035 0.00000 0.01446 0.01431 1.41699 A42 1.42984 0.00081 0.00000 -0.00704 -0.00725 1.42258 D1 1.04044 -0.00029 0.00000 -0.01328 -0.01345 1.02699 D2 3.01548 -0.00028 0.00000 -0.01528 -0.01538 3.00010 D3 -0.57327 -0.00013 0.00000 -0.00860 -0.00864 -0.58192 D4 -1.86361 -0.00021 0.00000 -0.01581 -0.01590 -1.87951 D5 0.11143 -0.00020 0.00000 -0.01780 -0.01783 0.09360 D6 2.80587 -0.00005 0.00000 -0.01113 -0.01110 2.79477 D7 0.00963 0.00009 0.00000 -0.00793 -0.00794 0.00169 D8 -2.89785 0.00006 0.00000 -0.00893 -0.00887 -2.90671 D9 2.91510 -0.00001 0.00000 -0.00537 -0.00545 2.90965 D10 0.00763 -0.00004 0.00000 -0.00637 -0.00639 0.00124 D11 -0.94183 -0.00001 0.00000 0.05127 0.05148 -0.89035 D12 -3.07036 0.00004 0.00000 0.04881 0.04893 -3.02143 D13 1.19608 0.00044 0.00000 0.05505 0.05502 1.25110 D14 -1.29669 0.00041 0.00000 0.00786 0.00802 -1.28868 D15 -3.12468 0.00010 0.00000 0.05316 0.05334 -3.07134 D16 1.02997 0.00015 0.00000 0.05070 0.05078 1.08076 D17 -0.98678 0.00055 0.00000 0.05695 0.05688 -0.92990 D18 2.80364 0.00052 0.00000 0.00975 0.00987 2.81351 D19 1.32374 0.00046 0.00000 0.00483 0.00474 1.32848 D20 -2.23856 0.00038 0.00000 0.00689 0.00692 -2.23164 D21 0.06289 0.00007 0.00000 -0.05366 -0.05364 0.00925 D22 -1.73925 0.00015 0.00000 -0.04649 -0.04638 -1.78563 D23 1.85095 0.00028 0.00000 -0.03365 -0.03353 1.81742 D24 1.84838 -0.00029 0.00000 -0.04809 -0.04817 1.80021 D25 0.04624 -0.00022 0.00000 -0.04092 -0.04091 0.00533 D26 -2.64674 -0.00009 0.00000 -0.02808 -0.02807 -2.67480 D27 -1.76292 -0.00016 0.00000 -0.04088 -0.04099 -1.80391 D28 2.71812 -0.00008 0.00000 -0.03371 -0.03372 2.68440 D29 0.02515 0.00005 0.00000 -0.02087 -0.02088 0.00427 D30 1.67704 0.00009 0.00000 -0.01146 -0.01147 1.66558 D31 -3.12376 -0.00050 0.00000 0.01066 0.01044 -3.11332 D32 0.63826 0.00028 0.00000 0.04702 0.04755 0.68581 D33 2.16382 -0.00036 0.00000 -0.01686 -0.01688 2.14693 D34 0.82853 -0.00010 0.00000 0.04534 0.04517 0.87370 D35 3.00220 0.00028 0.00000 0.05236 0.05219 3.05439 D36 2.96198 -0.00004 0.00000 0.04351 0.04345 3.00542 D37 -1.14753 0.00034 0.00000 0.05053 0.05046 -1.09707 D38 -1.31188 0.00007 0.00000 0.04516 0.04520 -1.26668 D39 0.86180 0.00045 0.00000 0.05218 0.05222 0.91402 D40 1.28747 -0.00034 0.00000 -0.00017 -0.00023 1.28723 D41 -2.82204 0.00004 0.00000 0.00685 0.00679 -2.81526 D42 -1.64614 -0.00051 0.00000 -0.01647 -0.01647 -1.66261 D43 3.09765 -0.00047 0.00000 0.00809 0.00835 3.10600 D44 -0.74831 0.00010 0.00000 0.04801 0.04750 -0.70081 D45 -2.12395 -0.00027 0.00000 -0.01960 -0.01963 -2.14358 D46 -1.02121 0.00000 0.00000 -0.00382 -0.00367 -1.02488 D47 1.88446 0.00007 0.00000 -0.00245 -0.00238 1.88208 D48 -2.98671 -0.00032 0.00000 -0.01164 -0.01157 -2.99828 D49 -0.08104 -0.00024 0.00000 -0.01027 -0.01028 -0.09132 D50 0.57915 0.00031 0.00000 0.00428 0.00435 0.58349 D51 -2.79838 0.00038 0.00000 0.00564 0.00564 -2.79274 D52 -1.31748 -0.00048 0.00000 -0.01012 -0.01008 -1.32755 D53 2.22986 0.00001 0.00000 0.00275 0.00265 2.23251 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.108485 0.001800 NO RMS Displacement 0.024028 0.001200 NO Predicted change in Energy=-1.774734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092031 -0.042708 0.265615 2 6 0 0.017972 0.124713 1.623427 3 6 0 2.144928 -0.009684 2.202468 4 6 0 2.690163 -1.148274 1.655255 5 6 0 1.140968 -2.203782 0.483218 6 6 0 0.647186 -1.191553 -0.296888 7 1 0 -0.079488 0.804600 -0.372453 8 1 0 -0.292557 1.068683 2.031601 9 1 0 1.880938 0.008219 3.243098 10 1 0 2.843992 -2.014279 2.271212 11 1 0 0.881924 -1.182259 -1.345375 12 1 0 1.680530 -3.014947 0.030480 13 1 0 3.331535 -1.077323 0.800735 14 1 0 2.359333 0.946544 1.770841 15 1 0 0.694301 -2.436435 1.428177 16 1 0 -0.133130 -0.713919 2.271780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370098 0.000000 3 C 2.822565 2.208459 0.000000 4 C 3.147009 2.960087 1.375904 0.000000 5 C 2.412024 2.825436 2.962739 2.210831 0.000000 6 C 1.394436 2.411654 3.144332 2.826038 1.370034 7 H 1.074468 2.110754 3.498757 3.949213 3.357388 8 H 2.121746 1.074297 2.670843 3.735392 3.893779 9 H 3.473929 2.471345 1.073742 2.124515 3.613508 10 H 3.934819 3.602957 2.124105 1.073793 2.476514 11 H 2.125511 3.356840 3.944274 3.503522 2.110536 12 H 3.378287 3.893462 3.736951 2.672774 1.074284 13 H 3.442552 3.619587 2.124322 1.070792 2.483608 14 H 2.895683 2.485781 1.070814 2.123928 3.614822 15 H 2.728408 2.656130 2.931376 2.386292 1.070788 16 H 2.127421 1.070746 2.385435 2.922286 2.653672 6 7 8 9 10 6 C 0.000000 7 H 2.125651 0.000000 8 H 3.378408 2.427882 0.000000 9 H 3.936127 4.189236 2.704883 0.000000 10 H 3.478214 4.845801 4.404544 2.441830 0.000000 11 H 1.074483 2.412157 4.224939 4.844517 4.197817 12 H 2.121258 4.224803 4.957176 4.415949 2.715853 13 H 2.902336 4.068548 4.387985 3.041014 1.810494 14 H 3.431968 3.249878 2.667477 1.810208 3.041667 15 H 2.127863 3.787523 3.691052 3.267779 2.347359 16 H 2.726735 3.049712 1.805761 2.349769 3.248722 11 12 13 14 15 11 H 0.000000 12 H 2.426828 0.000000 13 H 3.258434 2.659605 0.000000 14 H 4.052819 4.379845 2.445878 0.000000 15 H 3.049713 1.805791 3.032469 3.786066 0.000000 16 H 3.785959 3.688837 3.781526 3.036519 2.088868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.292845 -0.699535 -0.289304 2 6 0 0.425062 -1.412113 0.495778 3 6 0 -1.529141 -0.686623 -0.233637 4 6 0 -1.530452 0.689264 -0.226921 5 6 0 0.430802 1.413315 0.492109 6 6 0 1.294838 0.694897 -0.291671 7 1 0 1.827931 -1.210597 -1.068394 8 1 0 0.352697 -2.478198 0.384701 9 1 0 -2.038663 -1.224207 0.543739 10 1 0 -2.037066 1.217576 0.558738 11 1 0 1.830489 1.201554 -1.073266 12 1 0 0.361090 2.478961 0.375385 13 1 0 -1.427020 1.229152 -1.145844 14 1 0 -1.420713 -1.216689 -1.157712 15 1 0 0.127152 1.048039 1.451774 16 1 0 0.120382 -1.040818 1.452756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448840 3.6239041 2.3542093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5455707512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603206577 A.U. after 11 cycles Convg = 0.8208D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026327 0.000006703 0.000039289 2 6 -0.000000873 -0.000022232 -0.000103576 3 6 0.000009182 -0.000014064 0.000010488 4 6 -0.000022336 0.000012193 -0.000040595 5 6 -0.000000211 0.000064100 -0.000018623 6 6 0.000028624 -0.000023772 -0.000002062 7 1 0.000001223 -0.000001272 -0.000000614 8 1 -0.000001050 -0.000006779 -0.000004795 9 1 -0.000033257 -0.000057692 0.000004696 10 1 0.000032979 0.000011488 -0.000024564 11 1 -0.000008231 0.000002657 -0.000003131 12 1 -0.000022444 -0.000042689 0.000044373 13 1 -0.000022428 0.000015983 -0.000002045 14 1 0.000014055 0.000008566 0.000018508 15 1 0.000012805 0.000040010 0.000020694 16 1 -0.000014364 0.000006800 0.000061956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103576 RMS 0.000029022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040108 RMS 0.000013042 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.07177 0.00211 0.01066 0.01161 0.01222 Eigenvalues --- 0.01264 0.01722 0.01794 0.02179 0.02240 Eigenvalues --- 0.02312 0.02430 0.02699 0.03051 0.03183 Eigenvalues --- 0.03422 0.03999 0.04176 0.05148 0.05824 Eigenvalues --- 0.05899 0.07033 0.07225 0.08281 0.10698 Eigenvalues --- 0.12436 0.12810 0.15805 0.27625 0.28742 Eigenvalues --- 0.29678 0.29958 0.30247 0.30939 0.32670 Eigenvalues --- 0.35547 0.35665 0.40949 0.41004 0.47555 Eigenvalues --- 0.50244 0.565471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11530 0.11786 0.00077 0.48607 0.00171 R6 R7 R8 R9 R10 1 -0.01915 -0.18564 -0.00203 -0.00504 0.03500 R11 R12 R13 R14 R15 1 0.13708 0.51789 0.00115 -0.00142 0.12823 R16 R17 R18 R19 R20 1 0.03025 -0.12841 0.00074 -0.03072 -0.00072 A1 A2 A3 A4 A5 1 0.02261 0.00718 -0.02382 0.01700 0.01342 A6 A7 A8 A9 A10 1 0.03546 -0.01815 0.01469 -0.01566 -0.03798 A11 A12 A13 A14 A15 1 -0.07672 -0.04855 0.02009 0.04064 -0.00487 A16 A17 A18 A19 A20 1 -0.01543 -0.03064 -0.07919 -0.10486 -0.01793 A21 A22 A23 A24 A25 1 -0.00308 0.00647 0.04039 -0.02180 -0.08189 A26 A27 A28 A29 A30 1 -0.03637 -0.00127 -0.01017 -0.02187 -0.11102 A31 A32 A33 A34 A35 1 -0.06722 -0.01716 0.01310 0.00614 0.01846 A36 A37 A38 A39 A40 1 0.01867 0.02441 0.01333 -0.02092 0.01097 A41 A42 D1 D2 D3 1 0.15256 0.12765 -0.00242 -0.00662 0.16346 D4 D5 D6 D7 D8 1 -0.02857 -0.03276 0.13731 -0.00326 -0.02121 D9 D10 D11 D12 D13 1 0.02671 0.00876 0.02250 0.02035 0.02946 D14 D15 D16 D17 D18 1 0.02812 0.00779 0.00564 0.01476 0.01341 D19 D20 D21 D22 D23 1 -0.03372 0.12723 0.00506 0.03122 -0.07988 D24 D25 D26 D27 D28 1 -0.04307 -0.01692 -0.12802 0.09189 0.11804 D29 D30 D31 D32 D33 1 0.00694 -0.09228 -0.13673 0.03364 -0.09244 D34 D35 D36 D37 D38 1 -0.02876 -0.00001 -0.03168 -0.00294 -0.03669 D39 D40 D41 D42 D43 1 -0.00794 -0.02130 0.00744 0.10896 0.12790 D44 D45 D46 D47 D48 1 -0.02599 0.12588 0.02013 0.03406 -0.00551 D49 D50 D51 D52 D53 1 0.00841 -0.17280 -0.15887 0.04215 -0.11555 RFO step: Lambda0=5.554268157D-11 Lambda=-4.50867372D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00429119 RMS(Int)= 0.00001313 Iteration 2 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58911 -0.00004 0.00000 -0.00027 -0.00027 2.58884 R2 2.63510 -0.00001 0.00000 0.00001 0.00001 2.63512 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 4.17338 0.00000 0.00000 0.00265 0.00266 4.17604 R5 2.03013 -0.00001 0.00000 -0.00001 -0.00001 2.03012 R6 2.02342 0.00002 0.00000 0.00021 0.00021 2.02363 R7 2.60008 -0.00002 0.00000 -0.00008 -0.00007 2.60001 R8 2.02908 0.00001 0.00000 0.00007 0.00007 2.02915 R9 2.02354 0.00000 0.00000 -0.00002 -0.00002 2.02352 R10 5.53950 -0.00003 0.00000 -0.01065 -0.01066 5.52883 R11 4.50782 0.00001 0.00000 0.00021 0.00021 4.50803 R12 4.17786 -0.00001 0.00000 -0.00283 -0.00283 4.17504 R13 2.02917 -0.00002 0.00000 -0.00015 -0.00015 2.02902 R14 2.02350 -0.00001 0.00000 -0.00007 -0.00007 2.02344 R15 4.50944 -0.00001 0.00000 -0.00208 -0.00208 4.50736 R16 5.52232 0.00000 0.00000 0.00832 0.00831 5.53063 R17 2.58899 -0.00003 0.00000 -0.00009 -0.00009 2.58890 R18 2.03010 0.00000 0.00000 0.00002 0.00002 2.03012 R19 2.02350 0.00000 0.00000 0.00002 0.00002 2.02352 R20 2.03048 0.00000 0.00000 -0.00002 -0.00002 2.03045 A1 2.11995 0.00000 0.00000 0.00022 0.00022 2.12017 A2 2.07548 0.00000 0.00000 -0.00003 -0.00003 2.07545 A3 2.06428 0.00000 0.00000 -0.00004 -0.00005 2.06424 A4 1.77251 0.00000 0.00000 0.00076 0.00075 1.77325 A5 2.09386 0.00000 0.00000 -0.00024 -0.00024 2.09362 A6 2.10832 0.00002 0.00000 0.00102 0.00103 2.10934 A7 1.80518 0.00000 0.00000 -0.00001 -0.00001 1.80517 A8 2.00133 -0.00002 0.00000 -0.00059 -0.00060 2.00073 A9 1.90470 -0.00001 0.00000 0.00001 -0.00001 1.90468 A10 1.58710 0.00001 0.00000 0.00154 0.00154 1.58865 A11 1.60361 0.00000 0.00000 -0.00196 -0.00194 1.60167 A12 1.05241 -0.00001 0.00000 0.00056 0.00057 1.05298 A13 2.09056 -0.00001 0.00000 -0.00059 -0.00058 2.08997 A14 2.09360 0.00000 0.00000 0.00025 0.00024 2.09385 A15 2.00975 0.00001 0.00000 0.00056 0.00057 2.01032 A16 1.71947 -0.00002 0.00000 -0.00652 -0.00652 1.71295 A17 1.30981 -0.00001 0.00000 -0.00212 -0.00211 1.30771 A18 2.39187 0.00001 0.00000 0.00465 0.00464 2.39651 A19 2.05619 0.00000 0.00000 -0.00295 -0.00295 2.05324 A20 0.78227 0.00000 0.00000 0.00100 0.00101 0.78328 A21 1.90524 0.00000 0.00000 -0.00016 -0.00018 1.90506 A22 2.08981 -0.00001 0.00000 0.00042 0.00042 2.09022 A23 2.09429 0.00001 0.00000 -0.00013 -0.00014 2.09415 A24 1.59024 0.00000 0.00000 -0.00220 -0.00220 1.58805 A25 1.59909 0.00000 0.00000 0.00256 0.00257 1.60166 A26 1.05390 0.00000 0.00000 -0.00080 -0.00080 1.05310 A27 2.01020 0.00000 0.00000 -0.00040 -0.00040 2.00981 A28 1.30679 0.00000 0.00000 0.00116 0.00117 1.30796 A29 1.70849 0.00000 0.00000 0.00553 0.00553 1.71402 A30 2.04969 0.00001 0.00000 0.00380 0.00380 2.05349 A31 2.39970 0.00000 0.00000 -0.00386 -0.00387 2.39583 A32 0.78450 -0.00001 0.00000 -0.00144 -0.00143 0.78307 A33 1.77387 -0.00001 0.00000 -0.00066 -0.00067 1.77320 A34 1.80489 0.00001 0.00000 0.00042 0.00043 1.80533 A35 2.09316 0.00001 0.00000 0.00070 0.00071 2.09386 A36 2.10910 0.00000 0.00000 -0.00035 -0.00034 2.10876 A37 2.00134 -0.00001 0.00000 -0.00039 -0.00040 2.00093 A38 2.12058 -0.00001 0.00000 -0.00060 -0.00060 2.11998 A39 2.06404 0.00000 0.00000 0.00025 0.00025 2.06429 A40 2.07520 0.00001 0.00000 0.00038 0.00038 2.07558 A41 1.41699 0.00001 0.00000 0.00356 0.00356 1.42055 A42 1.42258 -0.00002 0.00000 -0.00277 -0.00278 1.41980 D1 1.02699 0.00001 0.00000 -0.00081 -0.00081 1.02618 D2 3.00010 0.00001 0.00000 -0.00040 -0.00040 2.99970 D3 -0.58192 0.00001 0.00000 -0.00007 -0.00007 -0.58199 D4 -1.87951 0.00000 0.00000 -0.00150 -0.00150 -1.88101 D5 0.09360 0.00000 0.00000 -0.00109 -0.00109 0.09251 D6 2.79477 0.00000 0.00000 -0.00076 -0.00076 2.79401 D7 0.00169 -0.00001 0.00000 -0.00202 -0.00202 -0.00033 D8 -2.90671 -0.00002 0.00000 -0.00224 -0.00224 -2.90895 D9 2.90965 0.00000 0.00000 -0.00133 -0.00133 2.90831 D10 0.00124 0.00000 0.00000 -0.00155 -0.00155 -0.00031 D11 -0.89035 0.00001 0.00000 0.00887 0.00887 -0.88148 D12 -3.02143 0.00002 0.00000 0.00885 0.00886 -3.01258 D13 1.25110 0.00001 0.00000 0.00829 0.00829 1.25938 D14 -1.28868 -0.00001 0.00000 0.00040 0.00040 -1.28827 D15 -3.07134 0.00001 0.00000 0.00881 0.00881 -3.06253 D16 1.08076 0.00002 0.00000 0.00880 0.00880 1.08956 D17 -0.92990 0.00001 0.00000 0.00823 0.00823 -0.92167 D18 2.81351 -0.00001 0.00000 0.00034 0.00035 2.81386 D19 1.32848 0.00000 0.00000 -0.00094 -0.00094 1.32754 D20 -2.23164 0.00000 0.00000 -0.00057 -0.00057 -2.23220 D21 0.00925 -0.00002 0.00000 -0.01015 -0.01015 -0.00091 D22 -1.78563 -0.00002 0.00000 -0.00750 -0.00749 -1.79312 D23 1.81742 -0.00001 0.00000 -0.00711 -0.00711 1.81031 D24 1.80021 -0.00002 0.00000 -0.00851 -0.00852 1.79169 D25 0.00533 -0.00002 0.00000 -0.00586 -0.00585 -0.00052 D26 -2.67480 -0.00001 0.00000 -0.00547 -0.00547 -2.68027 D27 -1.80391 -0.00002 0.00000 -0.00781 -0.00782 -1.81173 D28 2.68440 -0.00001 0.00000 -0.00516 -0.00516 2.67924 D29 0.00427 -0.00001 0.00000 -0.00477 -0.00477 -0.00051 D30 1.66558 -0.00001 0.00000 -0.00173 -0.00173 1.66385 D31 -3.11332 0.00002 0.00000 0.00397 0.00396 -3.10935 D32 0.68581 0.00001 0.00000 0.00786 0.00788 0.69369 D33 2.14693 0.00000 0.00000 -0.00166 -0.00166 2.14527 D34 0.87370 0.00003 0.00000 0.00942 0.00942 0.88311 D35 3.05439 0.00003 0.00000 0.01009 0.01009 3.06448 D36 3.00542 0.00002 0.00000 0.00890 0.00890 3.01432 D37 -1.09707 0.00003 0.00000 0.00957 0.00957 -1.08750 D38 -1.26668 0.00001 0.00000 0.00850 0.00850 -1.25817 D39 0.91402 0.00002 0.00000 0.00917 0.00917 0.92319 D40 1.28723 0.00001 0.00000 0.00122 0.00121 1.28845 D41 -2.81526 0.00002 0.00000 0.00189 0.00188 -2.81337 D42 -1.66261 0.00001 0.00000 -0.00108 -0.00108 -1.66369 D43 3.10600 0.00002 0.00000 0.00481 0.00482 3.11081 D44 -0.70081 0.00001 0.00000 0.00846 0.00845 -0.69236 D45 -2.14358 0.00001 0.00000 -0.00133 -0.00133 -2.14492 D46 -1.02488 0.00000 0.00000 -0.00131 -0.00130 -1.02618 D47 1.88208 0.00000 0.00000 -0.00110 -0.00110 1.88098 D48 -2.99828 -0.00001 0.00000 -0.00170 -0.00169 -2.99998 D49 -0.09132 -0.00001 0.00000 -0.00149 -0.00149 -0.09281 D50 0.58349 -0.00001 0.00000 -0.00151 -0.00150 0.58199 D51 -2.79274 0.00000 0.00000 -0.00130 -0.00130 -2.79403 D52 -1.32755 0.00000 0.00000 -0.00031 -0.00031 -1.32787 D53 2.23251 0.00000 0.00000 -0.00039 -0.00039 2.23211 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.018961 0.001800 NO RMS Displacement 0.004291 0.001200 NO Predicted change in Energy=-2.254865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093153 -0.042823 0.264078 2 6 0 0.017566 0.126369 1.621445 3 6 0 2.144326 -0.012018 2.205601 4 6 0 2.691189 -1.146491 1.651601 5 6 0 1.140565 -2.203723 0.485848 6 6 0 0.647312 -1.193071 -0.296554 7 1 0 -0.076927 0.803823 -0.375252 8 1 0 -0.291786 1.071502 2.027809 9 1 0 1.879122 -0.001815 3.246065 10 1 0 2.850044 -2.014803 2.262880 11 1 0 0.881482 -1.186191 -1.345174 12 1 0 1.678268 -3.017435 0.035450 13 1 0 3.329583 -1.069673 0.795404 14 1 0 2.357877 0.947262 1.780405 15 1 0 0.694524 -2.432672 1.432022 16 1 0 -0.135673 -0.710647 2.271567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369957 0.000000 3 C 2.824495 2.209864 0.000000 4 C 3.145330 2.961308 1.375865 0.000000 5 C 2.411585 2.824895 2.961192 2.209333 0.000000 6 C 1.394443 2.411685 3.145905 2.823989 1.369989 7 H 1.074467 2.110609 3.501480 3.946432 3.356950 8 H 2.121472 1.074293 2.672128 3.736197 3.893118 9 H 3.476149 2.474108 1.073780 2.124159 3.607307 10 H 3.935017 3.608183 2.124256 1.073714 2.473024 11 H 2.125664 3.357081 3.947336 3.501040 2.110720 12 H 3.378339 3.893175 3.736214 2.671775 1.074295 13 H 3.436744 3.616948 2.124176 1.070758 2.484692 14 H 2.899740 2.485194 1.070801 2.124028 3.617517 15 H 2.727108 2.653835 2.925733 2.385193 1.070801 16 H 2.127995 1.070858 2.385546 2.926682 2.654590 6 7 8 9 10 6 C 0.000000 7 H 2.125630 0.000000 8 H 3.378292 2.427451 0.000000 9 H 3.935302 4.193938 2.710904 0.000000 10 H 3.475338 4.844745 4.410400 2.441611 0.000000 11 H 1.074470 2.412354 4.225014 4.845360 4.192837 12 H 2.121650 4.225091 4.956814 4.409349 2.709201 13 H 2.898651 4.060139 4.383807 3.041365 1.810170 14 H 3.438142 3.255104 2.664087 1.810556 3.041191 15 H 2.127631 3.786327 3.688767 3.256238 2.347595 16 H 2.727828 3.050037 1.805504 2.347656 3.258128 11 12 13 14 15 11 H 0.000000 12 H 2.427848 0.000000 13 H 3.254051 2.664235 0.000000 14 H 4.062094 4.384696 2.445908 0.000000 15 H 3.049834 1.805578 3.034235 3.783129 0.000000 16 H 3.787026 3.689427 3.783643 3.034418 2.087925 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.293743 0.697215 -0.290717 2 6 0 -0.428008 1.412594 0.493833 3 6 0 1.530085 0.687798 -0.230072 4 6 0 1.529462 -0.688067 -0.230652 5 6 0 -0.427909 -1.412301 0.494149 6 6 0 -1.293879 -0.697228 -0.290476 7 1 0 -1.829166 1.206063 -1.071023 8 1 0 -0.357016 2.478504 0.380247 9 1 0 2.037904 1.220010 0.552152 10 1 0 2.037103 -1.221600 0.550695 11 1 0 -1.829633 -1.206291 -1.070418 12 1 0 -0.357014 -2.478310 0.381411 13 1 0 1.423347 -1.222783 -1.152249 14 1 0 1.424899 1.223125 -1.151471 15 1 0 -0.123203 -1.043354 1.452088 16 1 0 -0.123266 1.044570 1.452180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456015 3.6239006 2.3544896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5541098254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603208461 A.U. after 15 cycles Convg = 0.4345D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020621 -0.000015694 -0.000003992 2 6 -0.000013888 0.000032376 0.000094576 3 6 0.000036211 -0.000042316 -0.000021295 4 6 0.000017460 -0.000005489 0.000020280 5 6 -0.000033728 -0.000037205 0.000010214 6 6 0.000003127 -0.000012303 -0.000002201 7 1 -0.000004292 0.000003377 0.000003573 8 1 0.000004316 0.000010108 -0.000004348 9 1 0.000005506 0.000025413 -0.000017141 10 1 0.000000837 -0.000019257 0.000040491 11 1 0.000011991 -0.000001413 0.000005156 12 1 0.000008139 0.000013412 -0.000010341 13 1 0.000017164 0.000031024 -0.000024061 14 1 -0.000032229 0.000006980 0.000012429 15 1 -0.000008184 0.000003354 -0.000017041 16 1 0.000008193 0.000007634 -0.000086297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094576 RMS 0.000026091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038749 RMS 0.000011062 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.07213 0.00227 0.01063 0.01105 0.01190 Eigenvalues --- 0.01252 0.01732 0.01800 0.02213 0.02250 Eigenvalues --- 0.02425 0.02528 0.02724 0.03107 0.03212 Eigenvalues --- 0.03427 0.04015 0.04393 0.05162 0.05828 Eigenvalues --- 0.05980 0.07048 0.07340 0.08321 0.10650 Eigenvalues --- 0.12437 0.12806 0.15816 0.27628 0.28888 Eigenvalues --- 0.29688 0.29995 0.30311 0.30961 0.33076 Eigenvalues --- 0.35547 0.35665 0.40950 0.41004 0.47669 Eigenvalues --- 0.50202 0.565671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11555 0.11927 0.00069 0.48030 0.00174 R6 R7 R8 R9 R10 1 -0.02012 -0.18393 -0.00268 -0.00548 0.01901 R11 R12 R13 R14 R15 1 0.14080 0.52085 0.00324 0.00043 0.12427 R16 R17 R18 R19 R20 1 0.03177 -0.12842 0.00059 -0.03148 -0.00103 A1 A2 A3 A4 A5 1 0.02043 0.00748 -0.02204 0.01328 0.01458 A6 A7 A8 A9 A10 1 0.03387 -0.01873 0.01483 -0.01392 -0.04075 A11 A12 A13 A14 A15 1 -0.07556 -0.05200 0.02064 0.03920 -0.00408 A16 A17 A18 A19 A20 1 -0.01672 -0.03016 -0.08157 -0.10347 -0.02351 A21 A22 A23 A24 A25 1 -0.00730 0.00620 0.03881 -0.02213 -0.08059 A26 A27 A28 A29 A30 1 -0.04113 0.00241 -0.00863 -0.02437 -0.10854 A31 A32 A33 A34 A35 1 -0.06949 -0.02463 0.01059 0.00795 0.02175 A36 A37 A38 A39 A40 1 0.01687 0.02439 0.01068 -0.01915 0.01234 A41 A42 D1 D2 D3 1 0.15840 0.12655 0.00417 -0.00285 0.16678 D4 D5 D6 D7 D8 1 -0.02188 -0.02890 0.14073 -0.00396 -0.02447 D9 D10 D11 D12 D13 1 0.02571 0.00520 0.01627 0.01435 0.02275 D14 D15 D16 D17 D18 1 0.02209 0.00214 0.00021 0.00862 0.00795 D19 D20 D21 D22 D23 1 -0.03370 0.12707 0.00668 0.03618 -0.08028 D24 D25 D26 D27 D28 1 -0.04349 -0.01399 -0.13044 0.09159 0.12110 D29 D30 D31 D32 D33 1 0.00464 -0.08672 -0.13375 0.04039 -0.08797 D34 D35 D36 D37 D38 1 -0.02391 0.00816 -0.02824 0.00383 -0.02947 D39 D40 D41 D42 D43 1 0.00260 -0.01578 0.01629 0.10322 0.12227 D44 D45 D46 D47 D48 1 -0.03283 0.11997 0.01515 0.03170 -0.01252 D49 D50 D51 D52 D53 1 0.00404 -0.18367 -0.16711 0.04821 -0.11388 RFO step: Lambda0=5.253363383D-09 Lambda=-2.25041832D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042148 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58884 0.00001 0.00000 0.00010 0.00010 2.58895 R2 2.63512 0.00002 0.00000 0.00000 0.00000 2.63511 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 4.17604 0.00001 0.00000 -0.00061 -0.00061 4.17543 R5 2.03012 0.00001 0.00000 -0.00001 -0.00001 2.03011 R6 2.02363 -0.00004 0.00000 -0.00015 -0.00015 2.02348 R7 2.60001 -0.00001 0.00000 0.00004 0.00004 2.60004 R8 2.02915 -0.00002 0.00000 -0.00004 -0.00004 2.02911 R9 2.02352 -0.00001 0.00000 -0.00001 -0.00001 2.02351 R10 5.52883 0.00000 0.00000 0.00112 0.00112 5.52995 R11 4.50803 -0.00001 0.00000 -0.00006 -0.00006 4.50796 R12 4.17504 0.00002 0.00000 0.00051 0.00051 4.17555 R13 2.02902 0.00004 0.00000 0.00011 0.00011 2.02914 R14 2.02344 0.00003 0.00000 0.00010 0.00010 2.02354 R15 4.50736 0.00002 0.00000 0.00070 0.00070 4.50806 R16 5.53063 0.00000 0.00000 -0.00077 -0.00077 5.52986 R17 2.58890 -0.00001 0.00000 0.00005 0.00005 2.58895 R18 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03012 R19 2.02352 -0.00002 0.00000 -0.00003 -0.00003 2.02349 R20 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.12017 0.00000 0.00000 -0.00010 -0.00010 2.12008 A2 2.07545 -0.00001 0.00000 0.00002 0.00002 2.07547 A3 2.06424 0.00001 0.00000 0.00004 0.00004 2.06427 A4 1.77325 0.00000 0.00000 -0.00004 -0.00004 1.77322 A5 2.09362 0.00000 0.00000 0.00011 0.00011 2.09373 A6 2.10934 -0.00003 0.00000 -0.00058 -0.00058 2.10876 A7 1.80517 0.00000 0.00000 0.00001 0.00001 1.80518 A8 2.00073 0.00002 0.00000 0.00034 0.00034 2.00107 A9 1.90468 0.00002 0.00000 0.00020 0.00020 1.90488 A10 1.58865 -0.00001 0.00000 -0.00013 -0.00013 1.58851 A11 1.60167 -0.00001 0.00000 -0.00010 -0.00010 1.60157 A12 1.05298 0.00000 0.00000 -0.00001 -0.00001 1.05297 A13 2.08997 0.00001 0.00000 0.00013 0.00013 2.09011 A14 2.09385 0.00001 0.00000 0.00014 0.00014 2.09398 A15 2.01032 -0.00001 0.00000 -0.00028 -0.00028 2.01003 A16 1.71295 0.00001 0.00000 0.00070 0.00070 1.71365 A17 1.30771 0.00001 0.00000 0.00043 0.00043 1.30813 A18 2.39651 -0.00001 0.00000 -0.00050 -0.00050 2.39602 A19 2.05324 -0.00002 0.00000 0.00001 0.00001 2.05325 A20 0.78328 0.00000 0.00000 -0.00024 -0.00024 0.78304 A21 1.90506 -0.00001 0.00000 -0.00018 -0.00018 1.90488 A22 2.09022 0.00000 0.00000 -0.00011 -0.00011 2.09012 A23 2.09415 -0.00002 0.00000 -0.00019 -0.00019 2.09396 A24 1.58805 0.00001 0.00000 0.00047 0.00047 1.58851 A25 1.60166 0.00001 0.00000 -0.00010 -0.00010 1.60157 A26 1.05310 -0.00001 0.00000 -0.00015 -0.00015 1.05295 A27 2.00981 0.00001 0.00000 0.00024 0.00024 2.01004 A28 1.30796 0.00001 0.00000 0.00017 0.00017 1.30813 A29 1.71402 0.00001 0.00000 -0.00032 -0.00032 1.71370 A30 2.05349 0.00001 0.00000 -0.00024 -0.00024 2.05325 A31 2.39583 -0.00001 0.00000 0.00011 0.00011 2.39594 A32 0.78307 0.00000 0.00000 -0.00001 -0.00001 0.78305 A33 1.77320 0.00000 0.00000 -0.00002 -0.00002 1.77318 A34 1.80533 0.00000 0.00000 -0.00018 -0.00018 1.80515 A35 2.09386 0.00000 0.00000 -0.00019 -0.00019 2.09368 A36 2.10876 0.00000 0.00000 0.00007 0.00007 2.10883 A37 2.00093 0.00001 0.00000 0.00016 0.00016 2.00110 A38 2.11998 0.00000 0.00000 0.00010 0.00010 2.12008 A39 2.06429 0.00000 0.00000 -0.00002 -0.00002 2.06427 A40 2.07558 -0.00001 0.00000 -0.00011 -0.00011 2.07547 A41 1.42055 0.00000 0.00000 -0.00044 -0.00044 1.42011 A42 1.41980 0.00002 0.00000 0.00030 0.00030 1.42010 D1 1.02618 -0.00001 0.00000 0.00003 0.00003 1.02620 D2 2.99970 -0.00001 0.00000 0.00007 0.00007 2.99977 D3 -0.58199 0.00000 0.00000 -0.00016 -0.00016 -0.58215 D4 -1.88101 0.00000 0.00000 0.00020 0.00020 -1.88081 D5 0.09251 0.00000 0.00000 0.00024 0.00024 0.09276 D6 2.79401 0.00000 0.00000 0.00001 0.00001 2.79402 D7 -0.00033 0.00001 0.00000 0.00032 0.00032 -0.00001 D8 -2.90895 0.00001 0.00000 0.00046 0.00046 -2.90850 D9 2.90831 0.00000 0.00000 0.00015 0.00015 2.90846 D10 -0.00031 0.00000 0.00000 0.00028 0.00028 -0.00003 D11 -0.88148 0.00000 0.00000 -0.00080 -0.00080 -0.88228 D12 -3.01258 -0.00001 0.00000 -0.00094 -0.00094 -3.01351 D13 1.25938 0.00001 0.00000 -0.00064 -0.00064 1.25874 D14 -1.28827 0.00001 0.00000 -0.00006 -0.00006 -1.28833 D15 -3.06253 -0.00001 0.00000 -0.00092 -0.00092 -3.06345 D16 1.08956 -0.00001 0.00000 -0.00105 -0.00105 1.08850 D17 -0.92167 0.00000 0.00000 -0.00076 -0.00076 -0.92243 D18 2.81386 0.00001 0.00000 -0.00017 -0.00017 2.81369 D19 1.32754 0.00000 0.00000 0.00031 0.00031 1.32785 D20 -2.23220 0.00000 0.00000 0.00005 0.00005 -2.23216 D21 -0.00091 0.00001 0.00000 0.00087 0.00087 -0.00004 D22 -1.79312 0.00001 0.00000 0.00045 0.00045 -1.79267 D23 1.81031 0.00001 0.00000 0.00053 0.00053 1.81085 D24 1.79169 0.00000 0.00000 0.00090 0.00090 1.79259 D25 -0.00052 0.00000 0.00000 0.00048 0.00048 -0.00004 D26 -2.68027 0.00000 0.00000 0.00056 0.00056 -2.67971 D27 -1.81173 0.00000 0.00000 0.00079 0.00079 -1.81093 D28 2.67924 0.00000 0.00000 0.00038 0.00038 2.67962 D29 -0.00051 0.00000 0.00000 0.00046 0.00046 -0.00005 D30 1.66385 0.00001 0.00000 0.00019 0.00019 1.66404 D31 -3.10935 -0.00001 0.00000 -0.00037 -0.00037 -3.10972 D32 0.69369 0.00001 0.00000 -0.00030 -0.00030 0.69339 D33 2.14527 -0.00001 0.00000 0.00000 0.00000 2.14527 D34 0.88311 -0.00001 0.00000 -0.00078 -0.00078 0.88233 D35 3.06448 -0.00001 0.00000 -0.00107 -0.00107 3.06341 D36 3.01432 -0.00001 0.00000 -0.00074 -0.00074 3.01358 D37 -1.08750 -0.00001 0.00000 -0.00103 -0.00103 -1.08853 D38 -1.25817 0.00001 0.00000 -0.00049 -0.00049 -1.25866 D39 0.92319 0.00001 0.00000 -0.00078 -0.00078 0.92241 D40 1.28845 -0.00001 0.00000 -0.00012 -0.00012 1.28832 D41 -2.81337 -0.00001 0.00000 -0.00041 -0.00041 -2.81378 D42 -1.66369 -0.00002 0.00000 -0.00044 -0.00044 -1.66413 D43 3.11081 -0.00003 0.00000 -0.00114 -0.00114 3.10967 D44 -0.69236 0.00000 0.00000 -0.00106 -0.00106 -0.69342 D45 -2.14492 -0.00002 0.00000 -0.00047 -0.00047 -2.14538 D46 -1.02618 0.00000 0.00000 0.00001 0.00001 -1.02617 D47 1.88098 0.00000 0.00000 -0.00012 -0.00012 1.88086 D48 -2.99998 0.00000 0.00000 0.00033 0.00033 -2.99965 D49 -0.09281 0.00000 0.00000 0.00021 0.00021 -0.09261 D50 0.58199 0.00000 0.00000 0.00017 0.00017 0.58216 D51 -2.79403 0.00000 0.00000 0.00005 0.00005 -2.79399 D52 -1.32787 0.00000 0.00000 0.00006 0.00006 -1.32781 D53 2.23211 0.00000 0.00000 -0.00001 -0.00001 2.23211 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.098928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093058 -0.042757 0.264228 2 6 0 0.017717 0.126283 1.621682 3 6 0 2.144322 -0.011881 2.205237 4 6 0 2.691177 -1.146721 1.651932 5 6 0 1.140436 -2.203803 0.485686 6 6 0 0.647250 -1.192931 -0.296519 7 1 0 -0.077073 0.803965 -0.374992 8 1 0 -0.291704 1.071268 2.028323 9 1 0 1.879293 -0.000819 3.245713 10 1 0 2.849786 -2.014720 2.263824 11 1 0 0.881647 -1.185836 -1.345085 12 1 0 1.678384 -3.017179 0.034982 13 1 0 3.329809 -1.070213 0.795819 14 1 0 2.357692 0.947182 1.779471 15 1 0 0.694285 -2.433124 1.431700 16 1 0 -0.135455 -0.711120 2.271191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 C 2.824208 2.209542 0.000000 4 C 3.145581 2.961223 1.375885 0.000000 5 C 2.411673 2.824940 2.961278 2.209604 0.000000 6 C 1.394441 2.411666 3.145614 2.824223 1.370015 7 H 1.074469 2.110674 3.501111 3.946746 3.357047 8 H 2.121586 1.074289 2.671842 3.736139 3.893180 9 H 3.475866 2.473681 1.073757 2.124238 3.607880 10 H 3.935298 3.607888 2.124259 1.073774 2.473743 11 H 2.125651 3.357044 3.946809 3.501149 2.110676 12 H 3.378313 3.893172 3.736164 2.671870 1.074292 13 H 3.437268 3.617127 2.124124 1.070810 2.484867 14 H 2.899052 2.484805 1.070797 2.124125 3.617222 15 H 2.727328 2.654129 2.926325 2.385563 1.070785 16 H 2.127634 1.070779 2.385512 2.926274 2.654059 6 7 8 9 10 6 C 0.000000 7 H 2.125652 0.000000 8 H 3.378332 2.427641 0.000000 9 H 3.935285 4.193394 2.710099 0.000000 10 H 3.475897 4.845084 4.409960 2.441672 0.000000 11 H 1.074469 2.412371 4.225063 4.845100 4.193429 12 H 2.121559 4.225027 4.956820 4.409942 2.710137 13 H 2.899031 4.060811 4.384104 3.041313 1.810402 14 H 3.437357 3.254274 2.663950 1.810369 3.041318 15 H 2.127682 3.786538 3.689024 3.257452 2.348122 16 H 2.727252 3.049783 1.805632 2.348070 3.257467 11 12 13 14 15 11 H 0.000000 12 H 2.427590 0.000000 13 H 3.254279 2.663973 0.000000 14 H 4.060951 4.384160 2.445907 0.000000 15 H 3.049815 1.805656 3.034445 3.783428 0.000000 16 H 3.786463 3.688977 3.783348 3.034392 2.087704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.293735 0.697328 -0.290611 2 6 0 -0.427805 1.412495 0.494013 3 6 0 1.529813 0.687829 -0.230322 4 6 0 1.529696 -0.688056 -0.230361 5 6 0 -0.428076 -1.412445 0.494028 6 6 0 -1.293870 -0.697113 -0.290600 7 1 0 -1.829125 1.206339 -1.070836 8 1 0 -0.356719 2.478434 0.380797 9 1 0 2.037757 1.220648 0.551375 10 1 0 2.037585 -1.221024 0.551294 11 1 0 -1.829382 -1.206032 -1.070801 12 1 0 -0.357156 -2.478386 0.380702 13 1 0 1.423842 -1.223026 -1.151901 14 1 0 1.424100 1.222881 -1.151815 15 1 0 -0.123599 -1.043882 1.452170 16 1 0 -0.123443 1.043822 1.452141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455081 3.6239530 2.3545037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5534548573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603208567 A.U. after 9 cycles Convg = 0.4047D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000273 0.000007618 0.000004949 2 6 -0.000004509 0.000003210 -0.000004510 3 6 0.000004369 -0.000005089 -0.000004835 4 6 0.000006421 0.000000990 -0.000002036 5 6 0.000008580 0.000001880 -0.000010935 6 6 0.000003420 -0.000006709 0.000006162 7 1 -0.000001992 -0.000000281 -0.000000500 8 1 0.000001594 0.000001121 0.000000866 9 1 0.000000520 -0.000000579 0.000004832 10 1 -0.000002060 0.000007523 -0.000004818 11 1 0.000001273 -0.000000228 0.000000010 12 1 -0.000003059 -0.000003507 0.000004683 13 1 -0.000007026 -0.000001779 0.000007592 14 1 -0.000000936 -0.000000962 -0.000002608 15 1 -0.000002821 0.000000576 -0.000002507 16 1 -0.000003500 -0.000003786 0.000003656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010935 RMS 0.000004270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010387 RMS 0.000002079 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.07165 0.00183 0.01079 0.01176 0.01204 Eigenvalues --- 0.01256 0.01713 0.01803 0.02231 0.02242 Eigenvalues --- 0.02427 0.02570 0.02742 0.03111 0.03221 Eigenvalues --- 0.03418 0.04000 0.04387 0.05158 0.05826 Eigenvalues --- 0.05996 0.07054 0.07370 0.08335 0.10643 Eigenvalues --- 0.12437 0.12806 0.15834 0.27628 0.28947 Eigenvalues --- 0.29694 0.30008 0.30364 0.30981 0.33263 Eigenvalues --- 0.35547 0.35666 0.40950 0.41005 0.47805 Eigenvalues --- 0.50200 0.565961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11577 0.11920 0.00070 0.47863 0.00171 R6 R7 R8 R9 R10 1 -0.02113 -0.18303 -0.00268 -0.00542 0.02279 R11 R12 R13 R14 R15 1 0.13681 0.52233 0.00319 0.00033 0.12655 R16 R17 R18 R19 R20 1 0.02941 -0.12779 0.00052 -0.03170 -0.00103 A1 A2 A3 A4 A5 1 0.02109 0.00693 -0.02230 0.01291 0.01420 A6 A7 A8 A9 A10 1 0.03347 -0.01794 0.01598 -0.01297 -0.04209 A11 A12 A13 A14 A15 1 -0.07569 -0.05123 0.02154 0.03904 -0.00467 A16 A17 A18 A19 A20 1 -0.01557 -0.03083 -0.08222 -0.10328 -0.02283 A21 A22 A23 A24 A25 1 -0.00764 0.00678 0.03754 -0.02104 -0.08085 A26 A27 A28 A29 A30 1 -0.04036 0.00297 -0.00779 -0.02360 -0.10910 A31 A32 A33 A34 A35 1 -0.06983 -0.02337 0.00990 0.00899 0.02184 A36 A37 A38 A39 A40 1 0.01676 0.02405 0.01145 -0.01954 0.01182 A41 A42 D1 D2 D3 1 0.15730 0.12824 0.00374 -0.00273 0.16798 D4 D5 D6 D7 D8 1 -0.02154 -0.02801 0.14271 -0.00326 -0.02305 D9 D10 D11 D12 D13 1 0.02561 0.00582 0.01563 0.01307 0.02211 D14 D15 D16 D17 D18 1 0.02289 0.00174 -0.00082 0.00822 0.00900 D19 D20 D21 D22 D23 1 -0.03465 0.12684 0.00799 0.03607 -0.08015 D24 D25 D26 D27 D28 1 -0.04279 -0.01470 -0.13092 0.09250 0.12059 D29 D30 D31 D32 D33 1 0.00437 -0.08654 -0.13571 0.03848 -0.08786 D34 D35 D36 D37 D38 1 -0.02595 0.00634 -0.02928 0.00301 -0.02995 D39 D40 D41 D42 D43 1 0.00234 -0.01700 0.01529 0.10350 0.12157 D44 D45 D46 D47 D48 1 -0.03135 0.12062 0.01552 0.03137 -0.01298 D49 D50 D51 D52 D53 1 0.00287 -0.18310 -0.16726 0.04898 -0.11227 RFO step: Lambda0=7.534674273D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005632 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 2.63511 0.00001 0.00000 0.00001 0.00001 2.63512 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 4.17543 0.00000 0.00000 0.00003 0.00003 4.17545 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02348 0.00000 0.00000 0.00002 0.00002 2.02349 R7 2.60004 -0.00001 0.00000 -0.00001 -0.00001 2.60003 R8 2.02911 0.00000 0.00000 0.00002 0.00002 2.02912 R9 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R10 5.52995 0.00000 0.00000 0.00010 0.00010 5.53006 R11 4.50796 0.00000 0.00000 0.00011 0.00011 4.50807 R12 4.17555 0.00000 0.00000 -0.00007 -0.00007 4.17548 R13 2.02914 -0.00001 0.00000 -0.00003 -0.00003 2.02910 R14 2.02354 -0.00001 0.00000 -0.00004 -0.00004 2.02350 R15 4.50806 0.00000 0.00000 0.00003 0.00003 4.50809 R16 5.52986 0.00000 0.00000 0.00002 0.00002 5.52988 R17 2.58895 0.00000 0.00000 -0.00001 -0.00001 2.58894 R18 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R19 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R20 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A2 2.07547 0.00000 0.00000 0.00000 0.00000 2.07548 A3 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A4 1.77322 0.00000 0.00000 -0.00005 -0.00005 1.77317 A5 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A6 2.10876 0.00000 0.00000 0.00002 0.00002 2.10878 A7 1.80518 0.00000 0.00000 -0.00001 -0.00001 1.80517 A8 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A9 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A10 1.58851 0.00000 0.00000 0.00001 0.00001 1.58852 A11 1.60157 0.00000 0.00000 0.00000 0.00000 1.60156 A12 1.05297 0.00000 0.00000 -0.00002 -0.00002 1.05295 A13 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A14 2.09398 0.00000 0.00000 -0.00002 -0.00002 2.09397 A15 2.01003 0.00000 0.00000 0.00001 0.00001 2.01005 A16 1.71365 0.00000 0.00000 0.00010 0.00010 1.71374 A17 1.30813 0.00000 0.00000 0.00005 0.00005 1.30818 A18 2.39602 0.00000 0.00000 -0.00010 -0.00010 2.39592 A19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05326 A20 0.78304 0.00000 0.00000 -0.00001 -0.00001 0.78303 A21 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A22 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09011 A23 2.09396 0.00000 0.00000 0.00002 0.00002 2.09398 A24 1.58851 0.00000 0.00000 0.00004 0.00004 1.58855 A25 1.60157 0.00000 0.00000 -0.00006 -0.00006 1.60151 A26 1.05295 0.00000 0.00000 0.00002 0.00002 1.05297 A27 2.01004 0.00000 0.00000 -0.00001 -0.00001 2.01004 A28 1.30813 0.00000 0.00000 0.00002 0.00002 1.30815 A29 1.71370 0.00000 0.00000 -0.00006 -0.00006 1.71365 A30 2.05325 0.00000 0.00000 -0.00007 -0.00007 2.05318 A31 2.39594 0.00000 0.00000 0.00004 0.00004 2.39598 A32 0.78305 0.00000 0.00000 0.00000 0.00000 0.78306 A33 1.77318 0.00000 0.00000 0.00000 0.00000 1.77318 A34 1.80515 0.00000 0.00000 0.00003 0.00003 1.80518 A35 2.09368 0.00000 0.00000 0.00005 0.00005 2.09373 A36 2.10883 0.00000 0.00000 -0.00004 -0.00004 2.10879 A37 2.00110 0.00000 0.00000 -0.00004 -0.00004 2.00105 A38 2.12008 0.00000 0.00000 0.00001 0.00001 2.12009 A39 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06427 A40 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A41 1.42011 0.00000 0.00000 -0.00007 -0.00007 1.42003 A42 1.42010 0.00000 0.00000 0.00000 0.00000 1.42010 D1 1.02620 0.00000 0.00000 0.00001 0.00001 1.02621 D2 2.99977 0.00000 0.00000 -0.00005 -0.00005 2.99973 D3 -0.58215 0.00000 0.00000 -0.00002 -0.00002 -0.58217 D4 -1.88081 0.00000 0.00000 -0.00002 -0.00002 -1.88083 D5 0.09276 0.00000 0.00000 -0.00007 -0.00007 0.09269 D6 2.79402 0.00000 0.00000 -0.00005 -0.00005 2.79398 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 -2.90850 0.00000 0.00000 0.00002 0.00002 -2.90848 D9 2.90846 0.00000 0.00000 0.00005 0.00005 2.90851 D10 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D11 -0.88228 0.00000 0.00000 -0.00011 -0.00011 -0.88239 D12 -3.01351 0.00000 0.00000 -0.00012 -0.00012 -3.01363 D13 1.25874 0.00000 0.00000 -0.00013 -0.00013 1.25861 D14 -1.28833 0.00000 0.00000 -0.00001 -0.00001 -1.28834 D15 -3.06345 0.00000 0.00000 -0.00008 -0.00008 -3.06353 D16 1.08850 0.00000 0.00000 -0.00009 -0.00009 1.08842 D17 -0.92243 0.00000 0.00000 -0.00010 -0.00010 -0.92253 D18 2.81369 0.00000 0.00000 0.00002 0.00002 2.81371 D19 1.32785 0.00000 0.00000 -0.00002 -0.00002 1.32783 D20 -2.23216 0.00000 0.00000 0.00001 0.00001 -2.23215 D21 -0.00004 0.00000 0.00000 0.00013 0.00013 0.00009 D22 -1.79267 0.00000 0.00000 0.00007 0.00007 -1.79260 D23 1.81085 0.00000 0.00000 0.00007 0.00007 1.81092 D24 1.79259 0.00000 0.00000 0.00014 0.00014 1.79273 D25 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D26 -2.67971 0.00000 0.00000 0.00008 0.00008 -2.67963 D27 -1.81093 0.00000 0.00000 0.00013 0.00013 -1.81080 D28 2.67962 0.00000 0.00000 0.00008 0.00008 2.67970 D29 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D30 1.66404 0.00000 0.00000 0.00009 0.00009 1.66413 D31 -3.10972 0.00000 0.00000 0.00004 0.00004 -3.10968 D32 0.69339 0.00000 0.00000 -0.00001 -0.00001 0.69338 D33 2.14527 0.00000 0.00000 0.00010 0.00010 2.14537 D34 0.88233 0.00000 0.00000 -0.00010 -0.00010 0.88223 D35 3.06341 0.00000 0.00000 -0.00003 -0.00003 3.06338 D36 3.01358 0.00000 0.00000 -0.00009 -0.00009 3.01349 D37 -1.08853 0.00000 0.00000 -0.00003 -0.00003 -1.08855 D38 -1.25866 0.00000 0.00000 -0.00010 -0.00010 -1.25876 D39 0.92241 0.00000 0.00000 -0.00003 -0.00003 0.92238 D40 1.28832 0.00000 0.00000 0.00000 0.00000 1.28832 D41 -2.81378 0.00000 0.00000 0.00006 0.00006 -2.81372 D42 -1.66413 0.00000 0.00000 0.00003 0.00003 -1.66410 D43 3.10967 0.00000 0.00000 -0.00006 -0.00006 3.10962 D44 -0.69342 0.00000 0.00000 -0.00012 -0.00012 -0.69353 D45 -2.14538 0.00000 0.00000 0.00005 0.00005 -2.14534 D46 -1.02617 0.00000 0.00000 -0.00001 -0.00001 -1.02619 D47 1.88086 0.00000 0.00000 -0.00001 -0.00001 1.88085 D48 -2.99965 0.00000 0.00000 -0.00008 -0.00008 -2.99972 D49 -0.09261 0.00000 0.00000 -0.00008 -0.00008 -0.09269 D50 0.58216 0.00000 0.00000 0.00004 0.00004 0.58220 D51 -2.79399 0.00000 0.00000 0.00004 0.00004 -2.79395 D52 -1.32781 0.00000 0.00000 -0.00003 -0.00003 -1.32783 D53 2.23211 0.00000 0.00000 0.00006 0.00006 2.23217 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.101846D-09 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(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2095 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0708 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3759 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0738 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0708 -DE/DX = 0.0 ! ! R10 R(3,15) 2.9263 -DE/DX = 0.0 ! ! R11 R(3,16) 2.3855 -DE/DX = 0.0 ! ! R12 R(4,5) 2.2096 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0738 -DE/DX = 0.0 ! ! R14 R(4,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(4,15) 2.3856 -DE/DX = 0.0 ! ! R16 R(4,16) 2.9263 -DE/DX = 0.0 ! ! R17 R(5,6) 1.37 -DE/DX = 0.0 ! ! R18 R(5,12) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,15) 1.0708 -DE/DX = 0.0 ! ! R20 R(6,11) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4714 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9158 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.2741 -DE/DX = 0.0 ! ! A4 A(1,2,3) 101.5979 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.962 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.8231 -DE/DX = 0.0 ! ! A7 A(3,2,8) 103.4294 -DE/DX = 0.0 ! ! A8 A(8,2,16) 114.6528 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.1417 -DE/DX = 0.0 ! ! A10 A(2,3,9) 91.0152 -DE/DX = 0.0 ! ! A11 A(2,3,14) 91.763 -DE/DX = 0.0 ! ! A12 A(2,3,15) 60.3309 -DE/DX = 0.0 ! ! A13 A(4,3,9) 119.7542 -DE/DX = 0.0 ! ! A14 A(4,3,14) 119.9765 -DE/DX = 0.0 ! ! A15 A(9,3,14) 115.1663 -DE/DX = 0.0 ! ! A16 A(9,3,15) 98.1847 -DE/DX = 0.0 ! ! A17 A(9,3,16) 74.9504 -DE/DX = 0.0 ! ! A18 A(14,3,15) 137.2816 -DE/DX = 0.0 ! ! A19 A(14,3,16) 117.6427 -DE/DX = 0.0 ! ! A20 A(15,3,16) 44.8651 -DE/DX = 0.0 ! ! A21 A(3,4,5) 109.1416 -DE/DX = 0.0 ! ! A22 A(3,4,10) 119.7548 -DE/DX = 0.0 ! ! A23 A(3,4,13) 119.9753 -DE/DX = 0.0 ! ! A24 A(5,4,10) 91.0151 -DE/DX = 0.0 ! ! A25 A(5,4,13) 91.7629 -DE/DX = 0.0 ! ! A26 A(5,4,16) 60.3295 -DE/DX = 0.0 ! ! A27 A(10,4,13) 115.167 -DE/DX = 0.0 ! ! A28 A(10,4,15) 74.9506 -DE/DX = 0.0 ! ! A29 A(10,4,16) 98.188 -DE/DX = 0.0 ! ! A30 A(13,4,15) 117.6424 -DE/DX = 0.0 ! ! A31 A(13,4,16) 137.2774 -DE/DX = 0.0 ! ! A32 A(15,4,16) 44.8656 -DE/DX = 0.0 ! ! A33 A(4,5,6) 101.5956 -DE/DX = 0.0 ! ! A34 A(4,5,12) 103.4274 -DE/DX = 0.0 ! ! A35 A(6,5,12) 119.959 -DE/DX = 0.0 ! ! A36 A(6,5,15) 120.827 -DE/DX = 0.0 ! ! A37 A(12,5,15) 114.6544 -DE/DX = 0.0 ! ! A38 A(1,6,5) 121.4717 -DE/DX = 0.0 ! ! A39 A(1,6,11) 118.2741 -DE/DX = 0.0 ! ! A40 A(5,6,11) 118.9157 -DE/DX = 0.0 ! ! A41 A(3,15,5) 81.3661 -DE/DX = 0.0 ! ! A42 A(2,16,4) 81.3658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.7971 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.8743 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.3548 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -107.7624 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 5.3147 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 160.0857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) -166.6446 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 166.6426 -DE/DX = 0.0 ! ! D10 D(7,1,6,11) -0.0018 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.5508 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -172.6616 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 72.1206 -DE/DX = 0.0 ! ! D14 D(1,2,3,15) -73.8158 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -175.5225 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 62.3667 -DE/DX = 0.0 ! ! D17 D(8,2,3,14) -52.8511 -DE/DX = 0.0 ! ! D18 D(8,2,3,15) 161.2125 -DE/DX = 0.0 ! ! D19 D(1,2,16,4) 76.0801 -DE/DX = 0.0 ! ! D20 D(8,2,16,4) -127.8931 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0022 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -102.7123 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) 103.7539 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 102.7079 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.0023 -DE/DX = 0.0 ! ! D26 D(9,3,4,13) -153.5361 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) -103.7589 -DE/DX = 0.0 ! ! D28 D(14,3,4,10) 153.531 -DE/DX = 0.0 ! ! D29 D(14,3,4,13) -0.0028 -DE/DX = 0.0 ! ! D30 D(2,3,15,5) 95.3425 -DE/DX = 0.0 ! ! D31 D(9,3,15,5) -178.174 -DE/DX = 0.0 ! ! D32 D(14,3,15,5) 39.7284 -DE/DX = 0.0 ! ! D33 D(16,3,15,5) 122.9151 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.5539 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 175.5205 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 172.6653 -DE/DX = 0.0 ! ! D37 D(10,4,5,12) -62.3681 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -72.1161 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 52.8504 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) 73.8156 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) -161.2179 -DE/DX = 0.0 ! ! D42 D(5,4,16,2) -95.3475 -DE/DX = 0.0 ! ! D43 D(10,4,16,2) 178.1712 -DE/DX = 0.0 ! ! D44 D(13,4,16,2) -39.7299 -DE/DX = 0.0 ! ! D45 D(15,4,16,2) -122.9214 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -58.7955 -DE/DX = 0.0 ! ! D47 D(4,5,6,11) 107.7655 -DE/DX = 0.0 ! ! D48 D(12,5,6,1) -171.867 -DE/DX = 0.0 ! ! D49 D(12,5,6,11) -5.306 -DE/DX = 0.0 ! ! D50 D(15,5,6,1) 33.3554 -DE/DX = 0.0 ! ! D51 D(15,5,6,11) -160.0836 -DE/DX = 0.0 ! ! D52 D(6,5,15,3) -76.0777 -DE/DX = 0.0 ! ! D53 D(12,5,15,3) 127.8903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093058 -0.042757 0.264228 2 6 0 0.017717 0.126283 1.621682 3 6 0 2.144322 -0.011881 2.205237 4 6 0 2.691177 -1.146721 1.651932 5 6 0 1.140436 -2.203803 0.485686 6 6 0 0.647250 -1.192931 -0.296519 7 1 0 -0.077073 0.803965 -0.374992 8 1 0 -0.291704 1.071268 2.028323 9 1 0 1.879293 -0.000819 3.245713 10 1 0 2.849786 -2.014720 2.263824 11 1 0 0.881647 -1.185836 -1.345085 12 1 0 1.678384 -3.017179 0.034982 13 1 0 3.329809 -1.070213 0.795819 14 1 0 2.357692 0.947182 1.779471 15 1 0 0.694285 -2.433124 1.431700 16 1 0 -0.135455 -0.711120 2.271191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 C 2.824208 2.209542 0.000000 4 C 3.145581 2.961223 1.375885 0.000000 5 C 2.411673 2.824940 2.961278 2.209604 0.000000 6 C 1.394441 2.411666 3.145614 2.824223 1.370015 7 H 1.074469 2.110674 3.501111 3.946746 3.357047 8 H 2.121586 1.074289 2.671842 3.736139 3.893180 9 H 3.475866 2.473681 1.073757 2.124238 3.607880 10 H 3.935298 3.607888 2.124259 1.073774 2.473743 11 H 2.125651 3.357044 3.946809 3.501149 2.110676 12 H 3.378313 3.893172 3.736164 2.671870 1.074292 13 H 3.437268 3.617127 2.124124 1.070810 2.484867 14 H 2.899052 2.484805 1.070797 2.124125 3.617222 15 H 2.727328 2.654129 2.926325 2.385563 1.070785 16 H 2.127634 1.070779 2.385512 2.926274 2.654059 6 7 8 9 10 6 C 0.000000 7 H 2.125652 0.000000 8 H 3.378332 2.427641 0.000000 9 H 3.935285 4.193394 2.710099 0.000000 10 H 3.475897 4.845084 4.409960 2.441672 0.000000 11 H 1.074469 2.412371 4.225063 4.845100 4.193429 12 H 2.121559 4.225027 4.956820 4.409942 2.710137 13 H 2.899031 4.060811 4.384104 3.041313 1.810402 14 H 3.437357 3.254274 2.663950 1.810369 3.041318 15 H 2.127682 3.786538 3.689024 3.257452 2.348122 16 H 2.727252 3.049783 1.805632 2.348070 3.257467 11 12 13 14 15 11 H 0.000000 12 H 2.427590 0.000000 13 H 3.254279 2.663973 0.000000 14 H 4.060951 4.384160 2.445907 0.000000 15 H 3.049815 1.805656 3.034445 3.783428 0.000000 16 H 3.786463 3.688977 3.783348 3.034392 2.087704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.293735 0.697328 -0.290611 2 6 0 -0.427805 1.412495 0.494013 3 6 0 1.529813 0.687829 -0.230322 4 6 0 1.529696 -0.688056 -0.230361 5 6 0 -0.428076 -1.412445 0.494028 6 6 0 -1.293870 -0.697113 -0.290600 7 1 0 -1.829125 1.206339 -1.070836 8 1 0 -0.356719 2.478434 0.380797 9 1 0 2.037757 1.220648 0.551375 10 1 0 2.037585 -1.221024 0.551294 11 1 0 -1.829382 -1.206032 -1.070801 12 1 0 -0.357156 -2.478386 0.380702 13 1 0 1.423842 -1.223026 -1.151901 14 1 0 1.424100 1.222881 -1.151815 15 1 0 -0.123599 -1.043882 1.452170 16 1 0 -0.123443 1.043822 1.452141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455081 3.6239530 2.3545037 ********************************************************************** 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 -- 0.39624 0.43800 0.44671 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00718 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 1.32446 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 -- 1.78623 1.88037 1.92906 2.21315 2.29887 Alpha virt. eigenvalues -- 2.77293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237741 0.464834 -0.028683 -0.023491 -0.101937 0.426731 2 C 0.464834 5.307994 0.057153 -0.016157 -0.029684 -0.101937 3 C -0.028683 0.057153 5.343563 0.439458 -0.016153 -0.023487 4 C -0.023491 -0.016157 0.439458 5.343545 0.057161 -0.028679 5 C -0.101937 -0.029684 -0.016153 0.057161 5.307972 0.464837 6 C 0.426731 -0.101937 -0.023487 -0.028679 0.464837 5.237734 7 H 0.406085 -0.038992 0.000679 -0.000030 0.002420 -0.038915 8 H -0.046104 0.391034 -0.005134 0.000407 0.000194 0.003348 9 H 0.000491 -0.010774 0.392403 -0.049502 0.001089 0.000116 10 H 0.000116 0.001089 -0.049501 0.392403 -0.010772 0.000491 11 H -0.038916 0.002420 -0.000030 0.000679 -0.038992 0.406086 12 H 0.003348 0.000194 0.000407 -0.005133 0.391034 -0.046111 13 H 0.000717 0.000841 -0.046147 0.396622 -0.010057 -0.003433 14 H -0.003434 -0.010060 0.396624 -0.046144 0.000841 0.000717 15 H 0.000360 -0.000046 -0.004677 -0.018153 0.400320 -0.053643 16 H -0.053651 0.400322 -0.018157 -0.004678 -0.000046 0.000360 7 8 9 10 11 12 1 C 0.406085 -0.046104 0.000491 0.000116 -0.038916 0.003348 2 C -0.038992 0.391034 -0.010774 0.001089 0.002420 0.000194 3 C 0.000679 -0.005134 0.392403 -0.049501 -0.000030 0.000407 4 C -0.000030 0.000407 -0.049502 0.392403 0.000679 -0.005133 5 C 0.002420 0.000194 0.001089 -0.010772 -0.038992 0.391034 6 C -0.038915 0.003348 0.000116 0.000491 0.406086 -0.046111 7 H 0.451169 -0.002546 -0.000006 0.000001 -0.001633 -0.000044 8 H -0.002546 0.470318 -0.000034 -0.000009 -0.000044 -0.000001 9 H -0.000006 -0.000034 0.478597 -0.002414 0.000001 -0.000009 10 H 0.000001 -0.000009 -0.002414 0.478597 -0.000006 -0.000034 11 H -0.001633 -0.000044 0.000001 -0.000006 0.451165 -0.002546 12 H -0.000044 -0.000001 -0.000009 -0.000034 -0.002546 0.470323 13 H 0.000006 -0.000011 0.002164 -0.024575 0.000067 -0.000223 14 H 0.000067 -0.000223 -0.024576 0.002164 0.000006 -0.000011 15 H 0.000042 -0.000035 0.000160 -0.001611 0.001903 -0.024170 16 H 0.001903 -0.024172 -0.001612 0.000160 0.000042 -0.000035 13 14 15 16 1 C 0.000717 -0.003434 0.000360 -0.053651 2 C 0.000841 -0.010060 -0.000046 0.400322 3 C -0.046147 0.396624 -0.004677 -0.018157 4 C 0.396622 -0.046144 -0.018153 -0.004678 5 C -0.010057 0.000841 0.400320 -0.000046 6 C -0.003433 0.000717 -0.053643 0.000360 7 H 0.000006 0.000067 0.000042 0.001903 8 H -0.000011 -0.000223 -0.000035 -0.024172 9 H 0.002164 -0.024576 0.000160 -0.001612 10 H -0.024575 0.002164 -0.001611 0.000160 11 H 0.000067 0.000006 0.001903 0.000042 12 H -0.000223 -0.000011 -0.024170 -0.000035 13 H 0.461731 -0.002517 0.000590 0.000012 14 H -0.002517 0.461724 0.000012 0.000590 15 H 0.000590 0.000012 0.464856 0.004265 16 H 0.000012 0.000590 0.004265 0.464868 Mulliken atomic charges: 1 1 C -0.244209 2 C -0.418231 3 C -0.438319 4 C -0.438309 5 C -0.418226 6 C -0.244214 7 H 0.219796 8 H 0.213009 9 H 0.213907 10 H 0.213903 11 H 0.219799 12 H 0.213008 13 H 0.224213 14 H 0.224220 15 H 0.229828 16 H 0.229827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024413 2 C 0.024605 3 C -0.000193 4 C -0.000193 5 C 0.024609 6 C -0.024415 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= 0.0000 Z= 0.0644 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4377 YY= -35.8793 ZZ= -37.4488 XY= 0.0006 XZ= 3.1316 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8491 YY= 2.7093 ZZ= 1.1398 XY= 0.0006 XZ= 3.1316 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5912 YYY= 0.0001 ZZZ= 0.4229 XYY= 1.5836 XXY= 0.0000 XXZ= -2.4927 XZZ= 1.1434 YZZ= 0.0000 YYZ= -1.1559 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1824 YYYY= -301.8620 ZZZZ= -99.5484 XXXY= 0.0034 XXXZ= 20.6199 YYYX= 0.0025 YYYZ= -0.0003 ZZZX= 4.3659 ZZZY= -0.0006 XXYY= -119.1893 XXZZ= -80.2041 YYZZ= -69.6683 XXYZ= -0.0008 YYXZ= 5.4948 ZZXY= 0.0001 N-N= 2.275534548573D+02 E-N=-9.934073076155D+02 KE= 2.311841297243D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,5,B14,4,A13,3,D12,0 H,2,B15,1,A14,6,D13,0 Variables: B1=1.37001168 B2=2.2095416 B3=1.3758845 B4=2.20960416 B5=1.39444122 B6=1.0744695 B7=1.07428877 B8=1.07375677 B9=1.07377402 B10=1.07446917 B11=1.07429165 B12=1.07081023 B13=1.07079662 B14=1.07078531 B15=1.07077856 A1=101.59786951 A2=109.14166227 A3=109.14155045 A4=121.47135039 A5=118.27405658 A6=119.96200123 A7=91.01517209 A8=119.75483735 A9=118.27405781 A10=103.427407 A11=119.97530369 A12=91.76295607 A13=85.90371111 A14=120.82307452 D1=-50.55078044 D2=-0.00215262 D3=58.79708043 D4=166.6425661 D5=171.87426162 D6=-172.66157378 D7=-102.71231769 D8=-166.64461219 D9=175.52046204 D10=103.75385366 D11=72.12057325 D12=-70.09446649 D13=-33.3547995 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s,noeigen,modredundant) freq hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,0.0930582251,-0.0427568693,0.264228486|C,0.0177170859,0. 1262827326,1.6216824724|C,2.1443221215,-0.0118813498,2.2052369256|C,2. 6911771311,-1.1467212404,1.6519321383|C,1.1404359982,-2.2038032761,0.4 856860014|C,0.6472500569,-1.1929308652,-0.296518803|H,-0.0770730843,0. 8039648015,-0.3749917069|H,-0.291704495,1.071268316,2.028323464|H,1.87 92931597,-0.0008186386,3.2457131901|H,2.8497861516,-2.0147201062,2.263 8241203|H,0.8816471956,-1.1858359951,-1.3450852684|H,1.6783842309,-3.0 171790851,0.034982059|H,3.3298088878,-1.0702125233,0.795818568|H,2.357 6921733,0.947181566,1.7794706154|H,0.6942853782,-2.4331236321,1.431700 2625|H,-0.1354549797,-0.7111203447,2.2711908419||Version=IA32W-G03RevE .01|State=1-A|HF=-231.6032086|RMSD=4.047e-009|RMSF=4.270e-006|Thermal= 0.|Dipole=0.151979,-0.0085325,0.167716|PG=C01 [X(C6H10)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 14:24:15 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: //icfs16.cc.ic.ac.uk/jwp108/YR 3 Module 3/Dielsalder 2/2 ts/tsberny_nomodredundant_a.chk Charge = 0 Multiplicity = 1 C,0,0.0930582251,-0.0427568693,0.264228486 C,0,0.0177170859,0.1262827326,1.6216824724 C,0,2.1443221215,-0.0118813498,2.2052369256 C,0,2.6911771311,-1.1467212404,1.6519321383 C,0,1.1404359982,-2.2038032761,0.4856860014 C,0,0.6472500569,-1.1929308652,-0.296518803 H,0,-0.0770730843,0.8039648015,-0.3749917069 H,0,-0.291704495,1.071268316,2.028323464 H,0,1.8792931597,-0.0008186386,3.2457131901 H,0,2.8497861516,-2.0147201062,2.2638241203 H,0,0.8816471956,-1.1858359951,-1.3450852684 H,0,1.6783842309,-3.0171790851,0.034982059 H,0,3.3298088878,-1.0702125233,0.795818568 H,0,2.3576921733,0.947181566,1.7794706154 H,0,0.6942853782,-2.4331236321,1.4317002625 H,0,-0.1354549797,-0.7111203447,2.2711908419 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(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2095 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0708 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3759 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0738 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.9263 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.3855 calculate D2E/DX2 analytically ! ! R12 R(4,5) 2.2096 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0738 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(4,15) 2.3856 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.9263 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.37 calculate D2E/DX2 analytically ! ! R18 R(5,12) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(5,15) 1.0708 calculate D2E/DX2 analytically ! ! R20 R(6,11) 1.0745 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4714 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9158 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.2741 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 101.5979 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.962 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.8231 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 103.4294 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 114.6528 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.1417 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 91.0152 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 91.763 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 60.3309 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 119.7542 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 119.9765 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 115.1663 calculate D2E/DX2 analytically ! ! A16 A(9,3,15) 98.1847 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 74.9504 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 137.2816 calculate D2E/DX2 analytically ! ! A19 A(14,3,16) 117.6427 calculate D2E/DX2 analytically ! ! A20 A(15,3,16) 44.8651 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 109.1416 calculate D2E/DX2 analytically ! ! A22 A(3,4,10) 119.7548 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 119.9753 calculate D2E/DX2 analytically ! ! A24 A(5,4,10) 91.0151 calculate D2E/DX2 analytically ! ! A25 A(5,4,13) 91.7629 calculate D2E/DX2 analytically ! ! A26 A(5,4,16) 60.3295 calculate D2E/DX2 analytically ! ! A27 A(10,4,13) 115.167 calculate D2E/DX2 analytically ! ! A28 A(10,4,15) 74.9506 calculate D2E/DX2 analytically ! ! A29 A(10,4,16) 98.188 calculate D2E/DX2 analytically ! ! A30 A(13,4,15) 117.6424 calculate D2E/DX2 analytically ! ! A31 A(13,4,16) 137.2774 calculate D2E/DX2 analytically ! ! A32 A(15,4,16) 44.8656 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 101.5956 calculate D2E/DX2 analytically ! ! A34 A(4,5,12) 103.4274 calculate D2E/DX2 analytically ! ! A35 A(6,5,12) 119.959 calculate D2E/DX2 analytically ! ! A36 A(6,5,15) 120.827 calculate D2E/DX2 analytically ! ! A37 A(12,5,15) 114.6544 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 121.4717 calculate D2E/DX2 analytically ! ! A39 A(1,6,11) 118.2741 calculate D2E/DX2 analytically ! ! A40 A(5,6,11) 118.9157 calculate D2E/DX2 analytically ! ! A41 A(3,15,5) 81.3661 calculate D2E/DX2 analytically ! ! A42 A(2,16,4) 81.3658 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 58.7971 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.8743 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -33.3548 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -107.7624 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 5.3147 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 160.0857 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) -166.6446 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 166.6426 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,11) -0.0018 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.5508 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -172.6616 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 72.1206 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,15) -73.8158 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -175.5225 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 62.3667 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,14) -52.8511 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,15) 161.2125 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,4) 76.0801 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,4) -127.8931 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0022 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -102.7123 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) 103.7539 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 102.7079 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.0023 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,13) -153.5361 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,5) -103.7589 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,10) 153.531 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,13) -0.0028 calculate D2E/DX2 analytically ! ! D30 D(2,3,15,5) 95.3425 calculate D2E/DX2 analytically ! ! D31 D(9,3,15,5) -178.174 calculate D2E/DX2 analytically ! ! D32 D(14,3,15,5) 39.7284 calculate D2E/DX2 analytically ! ! D33 D(16,3,15,5) 122.9151 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 50.5539 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) 175.5205 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 172.6653 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,12) -62.3681 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -72.1161 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,12) 52.8504 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) 73.8156 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,12) -161.2179 calculate D2E/DX2 analytically ! ! D42 D(5,4,16,2) -95.3475 calculate D2E/DX2 analytically ! ! D43 D(10,4,16,2) 178.1712 calculate D2E/DX2 analytically ! ! D44 D(13,4,16,2) -39.7299 calculate D2E/DX2 analytically ! ! D45 D(15,4,16,2) -122.9214 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -58.7955 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,11) 107.7655 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,1) -171.867 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,11) -5.306 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,1) 33.3554 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,11) -160.0836 calculate D2E/DX2 analytically ! ! D52 D(6,5,15,3) -76.0777 calculate D2E/DX2 analytically ! ! D53 D(12,5,15,3) 127.8903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093058 -0.042757 0.264228 2 6 0 0.017717 0.126283 1.621682 3 6 0 2.144322 -0.011881 2.205237 4 6 0 2.691177 -1.146721 1.651932 5 6 0 1.140436 -2.203803 0.485686 6 6 0 0.647250 -1.192931 -0.296519 7 1 0 -0.077073 0.803965 -0.374992 8 1 0 -0.291704 1.071268 2.028323 9 1 0 1.879293 -0.000819 3.245713 10 1 0 2.849786 -2.014720 2.263824 11 1 0 0.881647 -1.185836 -1.345085 12 1 0 1.678384 -3.017179 0.034982 13 1 0 3.329809 -1.070213 0.795819 14 1 0 2.357692 0.947182 1.779471 15 1 0 0.694285 -2.433124 1.431700 16 1 0 -0.135455 -0.711120 2.271191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 C 2.824208 2.209542 0.000000 4 C 3.145581 2.961223 1.375885 0.000000 5 C 2.411673 2.824940 2.961278 2.209604 0.000000 6 C 1.394441 2.411666 3.145614 2.824223 1.370015 7 H 1.074469 2.110674 3.501111 3.946746 3.357047 8 H 2.121586 1.074289 2.671842 3.736139 3.893180 9 H 3.475866 2.473681 1.073757 2.124238 3.607880 10 H 3.935298 3.607888 2.124259 1.073774 2.473743 11 H 2.125651 3.357044 3.946809 3.501149 2.110676 12 H 3.378313 3.893172 3.736164 2.671870 1.074292 13 H 3.437268 3.617127 2.124124 1.070810 2.484867 14 H 2.899052 2.484805 1.070797 2.124125 3.617222 15 H 2.727328 2.654129 2.926325 2.385563 1.070785 16 H 2.127634 1.070779 2.385512 2.926274 2.654059 6 7 8 9 10 6 C 0.000000 7 H 2.125652 0.000000 8 H 3.378332 2.427641 0.000000 9 H 3.935285 4.193394 2.710099 0.000000 10 H 3.475897 4.845084 4.409960 2.441672 0.000000 11 H 1.074469 2.412371 4.225063 4.845100 4.193429 12 H 2.121559 4.225027 4.956820 4.409942 2.710137 13 H 2.899031 4.060811 4.384104 3.041313 1.810402 14 H 3.437357 3.254274 2.663950 1.810369 3.041318 15 H 2.127682 3.786538 3.689024 3.257452 2.348122 16 H 2.727252 3.049783 1.805632 2.348070 3.257467 11 12 13 14 15 11 H 0.000000 12 H 2.427590 0.000000 13 H 3.254279 2.663973 0.000000 14 H 4.060951 4.384160 2.445907 0.000000 15 H 3.049815 1.805656 3.034445 3.783428 0.000000 16 H 3.786463 3.688977 3.783348 3.034392 2.087704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.293735 0.697328 -0.290611 2 6 0 -0.427805 1.412495 0.494013 3 6 0 1.529813 0.687829 -0.230322 4 6 0 1.529696 -0.688056 -0.230361 5 6 0 -0.428076 -1.412445 0.494028 6 6 0 -1.293870 -0.697113 -0.290600 7 1 0 -1.829125 1.206339 -1.070836 8 1 0 -0.356719 2.478434 0.380797 9 1 0 2.037757 1.220648 0.551375 10 1 0 2.037585 -1.221024 0.551294 11 1 0 -1.829382 -1.206032 -1.070801 12 1 0 -0.357156 -2.478386 0.380702 13 1 0 1.423842 -1.223026 -1.151901 14 1 0 1.424100 1.222881 -1.151815 15 1 0 -0.123599 -1.043882 1.452170 16 1 0 -0.123443 1.043822 1.452141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455081 3.6239530 2.3545037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5534548573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: //icfs16.cc.ic.ac.uk/jwp108/YR 3 Module 3/Dielsalder 2/2 ts/tsberny_nomodredunda nt_a.chk 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603208567 A.U. after 1 cycles Convg = 0.5324D-09 -V/T = 2.0018 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 25 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 317 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. ********************************************************************** 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 -- 0.39624 0.43800 0.44671 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00718 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 1.32446 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 -- 1.78623 1.88037 1.92906 2.21315 2.29887 Alpha virt. eigenvalues -- 2.77293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237741 0.464834 -0.028683 -0.023491 -0.101937 0.426731 2 C 0.464834 5.307994 0.057153 -0.016157 -0.029684 -0.101937 3 C -0.028683 0.057153 5.343563 0.439458 -0.016153 -0.023487 4 C -0.023491 -0.016157 0.439458 5.343545 0.057161 -0.028679 5 C -0.101937 -0.029684 -0.016153 0.057161 5.307972 0.464837 6 C 0.426731 -0.101937 -0.023487 -0.028679 0.464837 5.237734 7 H 0.406085 -0.038992 0.000679 -0.000030 0.002420 -0.038915 8 H -0.046104 0.391034 -0.005134 0.000407 0.000194 0.003348 9 H 0.000491 -0.010774 0.392403 -0.049502 0.001089 0.000116 10 H 0.000116 0.001089 -0.049501 0.392403 -0.010772 0.000491 11 H -0.038916 0.002420 -0.000030 0.000679 -0.038992 0.406086 12 H 0.003348 0.000194 0.000407 -0.005133 0.391034 -0.046111 13 H 0.000717 0.000841 -0.046147 0.396622 -0.010057 -0.003433 14 H -0.003434 -0.010060 0.396624 -0.046144 0.000841 0.000717 15 H 0.000360 -0.000046 -0.004677 -0.018153 0.400320 -0.053643 16 H -0.053651 0.400322 -0.018157 -0.004678 -0.000046 0.000360 7 8 9 10 11 12 1 C 0.406085 -0.046104 0.000491 0.000116 -0.038916 0.003348 2 C -0.038992 0.391034 -0.010774 0.001089 0.002420 0.000194 3 C 0.000679 -0.005134 0.392403 -0.049501 -0.000030 0.000407 4 C -0.000030 0.000407 -0.049502 0.392403 0.000679 -0.005133 5 C 0.002420 0.000194 0.001089 -0.010772 -0.038992 0.391034 6 C -0.038915 0.003348 0.000116 0.000491 0.406086 -0.046111 7 H 0.451169 -0.002546 -0.000006 0.000001 -0.001633 -0.000044 8 H -0.002546 0.470318 -0.000034 -0.000009 -0.000044 -0.000001 9 H -0.000006 -0.000034 0.478597 -0.002414 0.000001 -0.000009 10 H 0.000001 -0.000009 -0.002414 0.478597 -0.000006 -0.000034 11 H -0.001633 -0.000044 0.000001 -0.000006 0.451165 -0.002546 12 H -0.000044 -0.000001 -0.000009 -0.000034 -0.002546 0.470323 13 H 0.000006 -0.000011 0.002164 -0.024575 0.000067 -0.000223 14 H 0.000067 -0.000223 -0.024576 0.002164 0.000006 -0.000011 15 H 0.000042 -0.000035 0.000160 -0.001611 0.001903 -0.024170 16 H 0.001903 -0.024172 -0.001612 0.000160 0.000042 -0.000035 13 14 15 16 1 C 0.000717 -0.003434 0.000360 -0.053651 2 C 0.000841 -0.010060 -0.000046 0.400322 3 C -0.046147 0.396624 -0.004677 -0.018157 4 C 0.396622 -0.046144 -0.018153 -0.004678 5 C -0.010057 0.000841 0.400320 -0.000046 6 C -0.003433 0.000717 -0.053643 0.000360 7 H 0.000006 0.000067 0.000042 0.001903 8 H -0.000011 -0.000223 -0.000035 -0.024172 9 H 0.002164 -0.024576 0.000160 -0.001612 10 H -0.024575 0.002164 -0.001611 0.000160 11 H 0.000067 0.000006 0.001903 0.000042 12 H -0.000223 -0.000011 -0.024170 -0.000035 13 H 0.461731 -0.002517 0.000590 0.000012 14 H -0.002517 0.461724 0.000012 0.000590 15 H 0.000590 0.000012 0.464856 0.004265 16 H 0.000012 0.000590 0.004265 0.464868 Mulliken atomic charges: 1 1 C -0.244209 2 C -0.418231 3 C -0.438319 4 C -0.438309 5 C -0.418226 6 C -0.244214 7 H 0.219796 8 H 0.213009 9 H 0.213907 10 H 0.213903 11 H 0.219799 12 H 0.213008 13 H 0.224213 14 H 0.224220 15 H 0.229828 16 H 0.229827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024413 2 C 0.024605 3 C -0.000193 4 C -0.000193 5 C 0.024609 6 C -0.024415 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.109172 2 C 0.065736 3 C -0.048048 4 C -0.048041 5 C 0.065727 6 C -0.109153 7 H 0.029490 8 H 0.016409 9 H 0.023906 10 H 0.023905 11 H 0.029491 12 H 0.016402 13 H 0.009105 14 H 0.009113 15 H 0.012570 16 H 0.012559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079682 2 C 0.094705 3 C -0.015030 4 C -0.015031 5 C 0.094700 6 C -0.079662 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= 0.0000 Z= 0.0644 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4377 YY= -35.8793 ZZ= -37.4488 XY= 0.0006 XZ= 3.1316 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8491 YY= 2.7093 ZZ= 1.1398 XY= 0.0006 XZ= 3.1316 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5912 YYY= 0.0001 ZZZ= 0.4229 XYY= 1.5836 XXY= 0.0000 XXZ= -2.4927 XZZ= 1.1434 YZZ= 0.0000 YYZ= -1.1559 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1824 YYYY= -301.8620 ZZZZ= -99.5484 XXXY= 0.0034 XXXZ= 20.6199 YYYX= 0.0025 YYYZ= -0.0003 ZZZX= 4.3659 ZZZY= -0.0006 XXYY= -119.1893 XXZZ= -80.2041 YYZZ= -69.6683 XXYZ= -0.0008 YYXZ= 5.4948 ZZXY= 0.0001 N-N= 2.275534548573D+02 E-N=-9.934073076263D+02 KE= 2.311841297234D+02 Exact polarizability: 65.866 0.001 73.837 7.845 -0.001 45.330 Approx polarizability: 63.462 0.001 72.912 9.114 -0.001 42.210 Full mass-weighted force constant matrix: Low frequencies --- -818.3430 -0.8082 -0.0009 -0.0006 -0.0004 0.9199 Low frequencies --- 1.3501 166.5727 284.3694 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8823541 2.3426109 1.2186963 Diagonal vibrational hyperpolarizability: 62.9722774 0.0007671 4.2584418 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 -- -818.3430 166.5727 284.3694 Red. masses -- 7.0073 2.0105 4.4035 Frc consts -- 2.7649 0.0329 0.2098 IR Inten -- 9.3054 0.6929 1.1449 Raman Activ -- 185.9233 0.1520 5.9189 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 6 -0.32 0.14 0.11 0.07 -0.02 0.17 -0.06 0.19 0.07 4 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 0.06 0.19 -0.07 5 6 0.33 0.09 -0.08 0.05 0.04 0.06 -0.24 -0.15 0.09 6 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 -0.12 -0.05 0.06 7 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 0.23 -0.02 -0.11 8 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 0.35 -0.16 -0.11 9 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 -0.03 0.13 0.11 10 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 0.03 0.13 -0.11 11 1 -0.12 0.00 0.09 0.00 -0.09 0.10 -0.23 -0.02 0.11 12 1 0.11 0.06 -0.02 0.05 0.03 0.14 -0.35 -0.16 0.11 13 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 -0.04 0.26 -0.09 14 1 0.20 -0.02 -0.05 0.21 0.23 0.30 0.04 0.26 0.09 15 1 -0.24 -0.08 0.18 0.10 0.12 0.02 -0.06 -0.12 0.02 16 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 0.06 -0.12 -0.02 4 5 6 A A A Frequencies -- 324.4578 426.9329 476.3931 Red. masses -- 2.7561 2.5597 2.6362 Frc consts -- 0.1709 0.2749 0.3525 IR Inten -- 0.5652 0.2497 2.9912 Raman Activ -- 10.2463 8.2718 7.0873 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 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 0.22 0.08 -0.06 4 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 -0.22 0.08 0.06 5 6 -0.04 0.04 0.16 -0.01 -0.22 -0.03 -0.04 -0.03 0.03 6 6 0.16 0.00 -0.09 0.10 0.00 0.06 0.05 -0.05 -0.07 7 1 0.37 0.03 -0.22 0.16 -0.12 -0.07 -0.21 -0.02 0.21 8 1 -0.03 -0.03 0.28 -0.04 0.20 -0.33 -0.14 -0.01 0.05 9 1 0.00 0.00 -0.15 -0.05 -0.01 -0.01 0.29 0.01 -0.05 10 1 0.00 0.00 -0.15 -0.05 0.01 -0.01 -0.29 0.01 0.05 11 1 0.37 -0.03 -0.22 0.16 0.12 -0.07 0.21 -0.02 -0.21 12 1 -0.03 0.03 0.28 -0.04 -0.20 -0.33 0.14 -0.01 -0.05 13 1 -0.26 0.00 -0.05 -0.09 0.01 0.01 -0.33 0.07 0.09 14 1 -0.26 0.00 -0.05 -0.09 -0.01 0.01 0.33 0.07 -0.09 15 1 -0.14 0.14 0.15 0.00 -0.47 0.06 -0.30 -0.05 0.13 16 1 -0.14 -0.14 0.15 0.00 0.47 0.06 0.30 -0.05 -0.13 7 8 9 A A A Frequencies -- 567.4746 668.8384 730.7077 Red. masses -- 2.6457 2.0082 1.1030 Frc consts -- 0.5020 0.5293 0.3470 IR Inten -- 0.5513 0.2281 4.0974 Raman Activ -- 6.5059 1.1965 15.1436 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 -0.11 0.10 -0.02 0.00 -0.02 2 6 0.09 0.02 -0.09 0.02 0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 -0.04 0.06 0.00 0.00 0.00 0.03 0.01 0.05 4 6 0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 0.05 5 6 -0.09 0.02 0.09 -0.02 0.07 -0.07 0.00 0.00 -0.01 6 6 0.13 0.00 -0.14 -0.11 -0.11 -0.10 -0.02 0.00 -0.02 7 1 -0.37 0.05 0.34 0.24 -0.02 0.07 -0.04 0.00 -0.01 8 1 -0.01 0.03 -0.15 -0.11 0.04 -0.33 0.00 0.00 -0.06 9 1 -0.14 -0.05 0.08 0.03 0.01 -0.03 0.45 0.09 -0.27 10 1 0.14 -0.05 -0.08 -0.03 0.01 0.03 0.45 -0.09 -0.27 11 1 0.37 0.05 -0.34 -0.24 -0.02 -0.07 -0.04 0.00 -0.01 12 1 0.01 0.03 0.15 0.11 0.04 0.33 0.00 0.00 -0.06 13 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 0.09 0.05 14 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 -0.09 0.05 15 1 -0.28 0.14 0.10 -0.06 0.47 -0.22 -0.05 -0.05 0.02 16 1 0.28 0.14 -0.10 0.06 0.47 0.22 -0.05 0.05 0.02 10 11 12 A A A Frequencies -- 789.5425 867.8528 896.3947 Red. masses -- 1.2067 1.2975 1.4426 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8265 0.7201 1.1288 Raman Activ -- 9.6587 107.6823 4.5575 Depolar (P) -- 0.6670 0.2147 0.7500 Depolar (U) -- 0.8003 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 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 4 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 5 6 0.01 0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 6 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 7 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 -0.09 0.01 0.12 8 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 9 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 -0.11 -0.02 0.05 10 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 0.11 -0.02 -0.05 11 1 0.37 0.04 -0.29 0.04 0.04 -0.07 0.09 0.01 -0.12 12 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 13 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 -0.01 0.02 -0.03 14 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.01 0.02 0.03 15 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 16 1 -0.14 0.09 0.11 -0.32 0.17 0.21 0.29 -0.13 -0.18 13 14 15 A A A Frequencies -- 966.5598 1045.2586 1090.3419 Red. masses -- 1.0262 1.7381 1.2143 Frc consts -- 0.5649 1.1188 0.8506 IR Inten -- 0.4607 16.8370 18.8100 Raman Activ -- 7.3601 11.3113 6.4955 Depolar (P) -- 0.6252 0.0495 0.1018 Depolar (U) -- 0.7694 0.0944 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 6 0.01 0.01 0.02 -0.01 0.01 0.01 0.01 0.00 -0.02 4 6 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 -0.02 5 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 0.06 6 6 0.00 0.01 0.00 -0.07 -0.10 -0.01 0.02 -0.03 -0.06 7 1 0.02 -0.01 -0.01 0.07 0.01 -0.18 -0.35 0.14 0.26 8 1 -0.06 0.01 0.02 0.33 0.15 0.42 0.38 -0.03 -0.18 9 1 -0.18 0.43 -0.15 0.10 -0.01 -0.05 -0.07 0.03 0.02 10 1 -0.18 -0.43 -0.15 0.10 0.01 -0.05 -0.07 -0.03 0.02 11 1 0.02 0.01 -0.01 0.07 -0.01 -0.18 -0.35 -0.14 0.26 12 1 -0.06 -0.01 0.02 0.33 -0.15 0.42 0.38 0.03 -0.18 13 1 0.09 0.42 -0.25 0.10 0.04 -0.04 0.00 0.00 -0.01 14 1 0.09 -0.42 -0.25 0.10 -0.04 -0.04 0.00 0.00 -0.01 15 1 -0.04 -0.01 0.02 -0.10 0.27 -0.10 -0.23 -0.10 0.17 16 1 -0.04 0.01 0.02 -0.10 -0.27 -0.10 -0.23 0.10 0.17 16 17 18 A A A Frequencies -- 1097.9695 1115.9888 1145.9393 Red. masses -- 1.1650 1.1513 1.2007 Frc consts -- 0.8275 0.8448 0.9290 IR Inten -- 15.9806 0.6174 12.5452 Raman Activ -- 1.8860 0.4119 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 6 0.05 -0.01 -0.04 0.04 0.00 0.05 0.02 -0.01 0.02 4 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 -0.02 -0.01 -0.02 5 6 0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 0.02 0.02 6 6 -0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 7 1 0.03 0.04 0.02 -0.20 0.02 0.14 0.43 -0.09 -0.34 8 1 0.27 -0.04 -0.16 0.09 -0.02 -0.08 -0.12 0.04 0.14 9 1 -0.44 0.08 0.21 0.28 0.07 -0.16 0.08 0.02 -0.04 10 1 0.44 0.08 -0.21 -0.28 0.07 0.16 -0.08 0.02 0.04 11 1 -0.03 0.04 -0.02 0.20 0.02 -0.14 -0.43 -0.09 0.34 12 1 -0.27 -0.04 0.16 -0.09 -0.02 0.08 0.12 0.04 -0.14 13 1 0.13 0.11 -0.06 0.54 0.00 -0.12 0.25 0.01 -0.07 14 1 -0.13 0.11 0.06 -0.54 0.00 0.12 -0.25 0.01 0.07 15 1 -0.30 -0.07 0.13 -0.06 0.00 0.02 -0.20 -0.09 0.13 16 1 0.30 -0.07 -0.13 0.06 0.00 -0.02 0.20 -0.09 -0.13 19 20 21 A A A Frequencies -- 1176.3045 1176.5740 1213.3458 Red. masses -- 1.3123 1.1824 1.4727 Frc consts -- 1.0699 0.9644 1.2774 IR Inten -- 0.1820 59.7017 1.0164 Raman Activ -- 0.7585 1.2901 12.8737 Depolar (P) -- 0.7500 0.5373 0.1319 Depolar (U) -- 0.8571 0.6991 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 6 -0.08 0.02 0.03 0.05 0.01 -0.02 0.02 0.01 -0.01 4 6 0.08 0.02 -0.03 0.05 -0.01 -0.02 0.02 -0.01 -0.01 5 6 0.06 0.02 -0.04 0.05 -0.01 -0.04 0.07 -0.01 0.04 6 6 -0.01 -0.01 0.02 0.00 0.01 0.03 -0.07 -0.08 -0.05 7 1 0.03 -0.03 -0.04 -0.05 -0.14 -0.02 0.17 0.46 0.02 8 1 0.28 -0.02 -0.10 -0.13 0.04 0.17 -0.28 0.04 -0.01 9 1 0.32 -0.11 -0.13 -0.27 0.10 0.11 -0.14 0.06 0.06 10 1 -0.32 -0.10 0.13 -0.28 -0.11 0.12 -0.14 -0.06 0.06 11 1 -0.02 -0.03 0.04 -0.05 0.14 -0.02 0.17 -0.46 0.02 12 1 -0.28 -0.02 0.10 -0.13 -0.04 0.17 -0.28 -0.04 -0.01 13 1 -0.26 -0.07 0.07 -0.31 -0.14 0.10 -0.12 -0.06 0.05 14 1 0.26 -0.07 -0.07 -0.31 0.14 0.10 -0.12 0.06 0.05 15 1 -0.39 -0.09 0.16 -0.43 0.03 0.11 0.17 -0.26 0.11 16 1 0.39 -0.09 -0.16 -0.43 -0.03 0.11 0.17 0.26 0.11 22 23 24 A A A Frequencies -- 1230.9300 1349.8369 1387.0689 Red. masses -- 1.5184 1.8536 1.5030 Frc consts -- 1.3555 1.9898 1.7038 IR Inten -- 0.4113 0.6844 0.0016 Raman Activ -- 5.5564 41.4268 1.6379 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 6 0.01 0.00 -0.01 0.02 0.18 0.00 0.03 0.00 0.10 4 6 -0.01 0.00 0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 5 6 -0.04 0.12 -0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 6 6 -0.01 -0.08 -0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 7 1 -0.15 -0.34 -0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 8 1 0.39 0.13 0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 9 1 -0.04 0.01 0.02 -0.11 0.35 -0.02 -0.08 0.34 -0.07 10 1 0.04 0.01 -0.02 -0.11 -0.35 -0.02 0.09 0.34 0.07 11 1 0.15 -0.34 0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 12 1 -0.39 0.13 -0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 13 1 0.02 0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.13 14 1 -0.02 0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.13 15 1 0.21 -0.18 0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 16 1 -0.21 -0.18 -0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 25 26 27 A A A Frequencies -- 1401.3955 1438.6583 1597.4639 Red. masses -- 1.4780 1.5599 1.2300 Frc consts -- 1.7102 1.9022 1.8493 IR Inten -- 0.0237 0.4900 2.9590 Raman Activ -- 4.8381 5.4979 5.3710 Depolar (P) -- 0.7500 0.3041 0.7500 Depolar (U) -- 0.8571 0.4664 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 0.06 0.04 0.07 0.05 0.06 0.06 2 6 0.05 -0.01 0.07 -0.06 -0.01 -0.07 0.01 0.00 0.02 3 6 0.03 0.00 0.08 -0.01 0.09 0.01 0.00 0.00 0.00 4 6 -0.03 0.00 -0.08 -0.01 -0.09 0.01 0.00 0.00 0.00 5 6 -0.05 -0.01 -0.07 -0.06 0.01 -0.07 -0.01 0.00 -0.02 6 6 0.04 0.01 0.07 0.06 -0.04 0.07 -0.05 0.06 -0.06 7 1 -0.16 -0.27 -0.17 0.21 0.44 0.23 -0.13 -0.37 -0.10 8 1 -0.06 0.00 0.01 0.02 -0.03 -0.08 -0.20 -0.04 -0.38 9 1 -0.17 0.33 -0.03 0.07 0.15 -0.08 0.01 0.00 -0.01 10 1 0.17 0.33 0.03 0.07 -0.15 -0.08 -0.01 0.00 0.01 11 1 0.16 -0.27 0.17 0.21 -0.44 0.23 0.13 -0.37 0.10 12 1 0.06 0.00 -0.01 0.02 0.03 -0.08 0.20 -0.04 0.38 13 1 -0.08 -0.30 0.10 0.09 -0.16 0.02 -0.01 0.01 0.00 14 1 0.08 -0.30 -0.10 0.09 0.16 0.02 0.01 0.01 0.00 15 1 -0.21 0.21 -0.11 -0.22 0.21 -0.11 0.10 -0.34 0.09 16 1 0.21 0.21 0.11 -0.22 -0.21 -0.11 -0.10 -0.34 -0.09 28 29 30 A A A Frequencies -- 1633.1444 1634.1491 1690.4521 Red. masses -- 1.1065 1.8250 1.2488 Frc consts -- 1.7388 2.8714 2.1025 IR Inten -- 2.7756 7.5473 3.6984 Raman Activ -- 4.4666 11.7910 12.2643 Depolar (P) -- 0.7500 0.4572 0.5176 Depolar (U) -- 0.8571 0.6275 0.6821 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 6 0.01 0.07 0.00 -0.02 -0.01 0.01 0.02 0.08 -0.01 4 6 -0.01 0.07 0.00 -0.02 0.01 0.01 0.02 -0.08 -0.01 5 6 0.00 0.00 0.00 0.03 0.04 0.02 0.02 -0.04 0.04 6 6 0.00 0.00 0.00 0.03 -0.18 0.02 -0.01 0.01 -0.01 7 1 0.00 -0.01 0.00 -0.20 -0.31 -0.16 0.01 0.02 -0.01 8 1 -0.01 0.00 0.00 -0.26 -0.06 -0.33 -0.13 0.00 -0.31 9 1 -0.01 -0.38 0.31 0.05 0.15 -0.14 -0.02 -0.25 0.25 10 1 0.01 -0.38 -0.30 0.05 -0.15 -0.14 -0.02 0.25 0.25 11 1 0.01 -0.01 0.00 -0.20 0.31 -0.16 0.01 -0.02 -0.01 12 1 0.01 0.00 0.00 -0.26 0.06 -0.33 -0.13 0.00 -0.31 13 1 0.19 -0.40 0.24 0.13 -0.15 0.07 -0.17 0.26 -0.18 14 1 -0.19 -0.40 -0.24 0.13 0.15 0.07 -0.17 -0.26 -0.18 15 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 -0.09 16 1 0.01 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 -0.09 31 32 33 A A A Frequencies -- 1724.8094 1736.3251 3315.6272 Red. masses -- 1.8402 2.0132 1.0594 Frc consts -- 3.2256 3.5761 6.8616 IR Inten -- 2.7509 2.7276 1.9334 Raman Activ -- 16.6309 9.1901 7.5519 Depolar (P) -- 0.7300 0.7500 0.7499 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 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 4 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 5 6 0.05 -0.07 0.05 -0.08 0.09 -0.09 -0.01 0.02 -0.01 6 6 -0.04 0.11 -0.03 0.09 -0.09 0.09 -0.01 -0.01 -0.02 7 1 0.07 0.12 0.04 0.10 0.36 0.05 -0.14 0.14 -0.21 8 1 -0.10 0.05 -0.26 -0.16 0.07 -0.34 -0.02 -0.29 0.04 9 1 -0.04 0.22 -0.21 -0.02 0.00 0.01 0.21 0.22 0.34 10 1 -0.04 -0.22 -0.21 0.02 0.00 -0.01 -0.21 0.23 -0.34 11 1 0.08 -0.12 0.04 -0.10 0.36 -0.05 0.15 0.14 0.21 12 1 -0.10 -0.05 -0.26 0.16 0.07 0.34 0.02 -0.30 -0.04 13 1 0.11 -0.23 0.19 0.01 0.00 0.00 0.04 0.14 0.25 14 1 0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 0.14 -0.25 15 1 -0.07 0.38 -0.09 0.07 -0.39 0.05 0.05 0.07 0.16 16 1 -0.07 -0.38 -0.09 -0.07 -0.39 -0.05 -0.05 0.07 -0.16 34 35 36 A A A Frequencies -- 3319.2496 3323.5649 3331.7360 Red. masses -- 1.0708 1.0626 1.0705 Frc consts -- 6.9506 6.9158 7.0012 IR Inten -- 0.8245 11.0823 32.0751 Raman Activ -- 73.3339 76.9599 8.0813 Depolar (P) -- 0.7500 0.5753 0.7490 Depolar (U) -- 0.8571 0.7304 0.8565 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 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 -0.02 0.00 -0.01 0.04 -0.02 0.01 -0.03 0.02 6 6 0.02 0.02 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 7 1 0.26 -0.24 0.38 0.13 -0.12 0.19 -0.18 0.17 -0.26 8 1 0.01 0.21 -0.03 0.04 0.54 -0.07 0.03 0.45 -0.06 9 1 0.16 0.17 0.26 -0.07 -0.07 -0.11 0.06 0.07 0.10 10 1 -0.16 0.17 -0.27 -0.06 0.07 -0.11 -0.07 0.07 -0.11 11 1 -0.26 -0.24 -0.38 0.13 0.12 0.19 0.18 0.17 0.26 12 1 -0.01 0.21 0.03 0.04 -0.54 -0.07 -0.03 0.46 0.06 13 1 0.03 0.11 0.20 0.01 0.05 0.08 0.01 0.05 0.10 14 1 -0.03 0.11 -0.20 0.01 -0.05 0.08 -0.01 0.05 -0.09 15 1 -0.02 -0.02 -0.05 0.10 0.13 0.29 -0.11 -0.13 -0.31 16 1 0.02 -0.02 0.05 0.10 -0.13 0.29 0.11 -0.13 0.31 37 38 39 A A A Frequencies -- 3334.7598 3348.1106 3395.4943 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9804 7.1997 7.5506 IR Inten -- 12.9156 14.2532 0.4436 Raman Activ -- 128.1236 227.3277 57.9882 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 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 4 6 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 5 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 6 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 7 1 0.06 -0.06 0.09 0.32 -0.30 0.46 0.02 -0.02 0.02 8 1 0.01 0.13 -0.02 -0.01 -0.19 0.02 -0.01 -0.14 0.01 9 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 -0.16 -0.17 -0.25 10 1 0.26 -0.27 0.41 -0.02 0.02 -0.04 0.16 -0.18 0.25 11 1 0.06 0.06 0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 12 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 13 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.49 14 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 0.29 -0.49 15 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 -0.06 -0.06 -0.16 16 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 0.06 -0.06 0.16 40 41 42 A A A Frequencies -- 3408.3539 3409.0058 3425.4669 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6131 7.7082 IR Inten -- 12.8833 4.7568 20.2711 Raman Activ -- 14.0945 80.8260 37.7668 Depolar (P) -- 0.7498 0.7161 0.6935 Depolar (U) -- 0.8570 0.8345 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.05 0.05 0.00 -0.01 0.01 3 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.02 -0.01 0.06 4 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.02 0.01 0.06 5 6 -0.01 -0.05 -0.05 0.01 0.05 0.04 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.04 0.03 -0.05 -0.05 0.05 -0.08 -0.01 0.01 -0.01 8 1 0.03 0.35 -0.03 0.03 0.38 -0.04 0.01 0.08 -0.01 9 1 -0.07 -0.07 -0.11 0.03 0.04 0.05 -0.18 -0.20 -0.28 10 1 0.07 -0.07 0.10 0.04 -0.04 0.05 -0.18 0.20 -0.28 11 1 0.04 0.04 0.06 -0.05 -0.05 -0.07 -0.01 -0.01 -0.01 12 1 -0.03 0.37 0.03 0.03 -0.36 -0.04 0.01 -0.08 -0.01 13 1 0.02 0.09 0.16 0.02 0.08 0.13 -0.06 -0.29 -0.48 14 1 -0.02 0.09 -0.16 0.02 -0.07 0.12 -0.06 0.29 -0.48 15 1 0.17 0.20 0.50 -0.17 -0.19 -0.49 -0.04 -0.05 -0.12 16 1 -0.16 0.19 -0.48 -0.17 0.20 -0.51 -0.04 0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 405.96962 498.00348 766.50599 X 0.99975 0.00002 0.02224 Y -0.00002 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 0.17392 0.11300 Rotational constants (GHZ): 4.44551 3.62395 2.35450 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.8 (Joules/Mol) 95.30014 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.66 409.14 466.82 614.26 685.42 (Kelvin) 816.47 962.31 1051.32 1135.97 1248.65 1289.71 1390.66 1503.89 1568.76 1579.73 1605.66 1648.75 1692.44 1692.83 1745.73 1771.03 1942.11 1995.68 2016.29 2069.91 2298.39 2349.73 2351.17 2432.18 2481.61 2498.18 4770.44 4775.65 4781.86 4793.62 4797.97 4817.18 4885.35 4903.86 4904.79 4928.48 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= -231.480278 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 9.198 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 0.285855D-56 -56.543854 -130.197035 Total V=0 0.204907D+14 13.311557 30.650993 Vib (Bot) 0.694035D-69 -69.158618 -159.243604 Vib (Bot) 1 0.121118D+01 0.083208 0.191594 Vib (Bot) 2 0.674531D+00 -0.170998 -0.393738 Vib (Bot) 3 0.577823D+00 -0.238205 -0.548488 Vib (Bot) 4 0.409092D+00 -0.388179 -0.893815 Vib (Bot) 5 0.352153D+00 -0.453269 -1.043691 Vib (Bot) 6 0.271887D+00 -0.565611 -1.302368 Vib (V=0) 0.497499D+01 0.696792 1.604424 Vib (V=0) 1 0.181033D+01 0.257757 0.593507 Vib (V=0) 2 0.133964D+01 0.126987 0.292399 Vib (V=0) 3 0.126412D+01 0.101788 0.234376 Vib (V=0) 4 0.114603D+01 0.059196 0.136305 Vib (V=0) 5 0.111156D+01 0.045935 0.105769 Vib (V=0) 6 0.106914D+01 0.029035 0.066857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140918D+06 5.148967 11.855935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000273 0.000007616 0.000004950 2 6 -0.000004508 0.000003210 -0.000004506 3 6 0.000004368 -0.000005089 -0.000004834 4 6 0.000006421 0.000000989 -0.000002037 5 6 0.000008581 0.000001881 -0.000010932 6 6 0.000003419 -0.000006710 0.000006161 7 1 -0.000001992 -0.000000279 -0.000000502 8 1 0.000001594 0.000001121 0.000000866 9 1 0.000000521 -0.000000578 0.000004831 10 1 -0.000002061 0.000007524 -0.000004818 11 1 0.000001273 -0.000000227 0.000000009 12 1 -0.000003059 -0.000003507 0.000004683 13 1 -0.000007026 -0.000001779 0.000007592 14 1 -0.000000937 -0.000000962 -0.000002608 15 1 -0.000002820 0.000000576 -0.000002508 16 1 -0.000003500 -0.000003786 0.000003655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010932 RMS 0.000004270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010388 RMS 0.000002079 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05675 0.00228 0.01046 0.01178 0.01179 Eigenvalues --- 0.01237 0.01661 0.01987 0.02017 0.02301 Eigenvalues --- 0.02586 0.02687 0.02725 0.03055 0.03066 Eigenvalues --- 0.03414 0.03695 0.04460 0.05115 0.05881 Eigenvalues --- 0.06172 0.06326 0.07365 0.08272 0.09467 Eigenvalues --- 0.14458 0.14569 0.17166 0.32689 0.33154 Eigenvalues --- 0.34685 0.39248 0.39336 0.39526 0.39679 Eigenvalues --- 0.39708 0.39780 0.40489 0.40599 0.45093 Eigenvalues --- 0.48523 0.485951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11154 0.13361 0.00023 0.49689 -0.00176 R6 R7 R8 R9 R10 1 -0.00925 -0.14354 -0.00091 -0.00135 0.04598 R11 R12 R13 R14 R15 1 0.13421 0.49688 -0.00091 -0.00135 0.13421 R16 R17 R18 R19 R20 1 0.04598 -0.11154 -0.00176 -0.00925 0.00023 A1 A2 A3 A4 A5 1 0.02574 0.00454 -0.02389 -0.00871 0.02402 A6 A7 A8 A9 A10 1 0.01428 0.00563 0.02936 -0.00653 -0.05868 A11 A12 A13 A14 A15 1 -0.06454 -0.03854 0.02525 0.02674 0.00398 A16 A17 A18 A19 A20 1 -0.03010 -0.04227 -0.06744 -0.08686 -0.02226 A21 A22 A23 A24 A25 1 -0.00653 0.02524 0.02674 -0.05868 -0.06453 A26 A27 A28 A29 A30 1 -0.03854 0.00398 -0.04227 -0.03011 -0.08686 A31 A32 A33 A34 A35 1 -0.06743 -0.02226 -0.00871 0.00564 0.02401 A36 A37 A38 A39 A40 1 0.01428 0.02935 0.02574 -0.02389 0.00454 A41 A42 D1 D2 D3 1 0.14756 0.14756 0.00022 0.01227 0.19682 D4 D5 D6 D7 D8 1 -0.02810 -0.01605 0.16849 0.00000 -0.03179 D9 D10 D11 D12 D13 1 0.03179 0.00000 0.02174 0.02060 0.02131 D14 D15 D16 D17 D18 1 0.02229 -0.00347 -0.00461 -0.00391 -0.00292 D19 D20 D21 D22 D23 1 -0.06859 0.10574 0.00000 0.06544 -0.07224 D24 D25 D26 D27 D28 1 -0.06543 0.00000 -0.13768 0.07226 0.13769 D29 D30 D31 D32 D33 1 0.00001 -0.08184 -0.13964 0.01985 -0.09207 D34 D35 D36 D37 D38 1 -0.02174 0.00347 -0.02060 0.00461 -0.02131 D39 D40 D41 D42 D43 1 0.00390 -0.02229 0.00292 0.08184 0.13965 D44 D45 D46 D47 D48 1 -0.01983 0.09208 -0.00023 0.02810 -0.01228 D49 D50 D51 D52 D53 1 0.01604 -0.19682 -0.16850 0.06859 -0.10573 Angle between quadratic step and forces= 64.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003471 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 2.63511 0.00001 0.00000 0.00001 0.00001 2.63512 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 4.17543 0.00000 0.00000 0.00004 0.00004 4.17547 R5 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R6 2.02348 0.00000 0.00000 0.00002 0.00002 2.02349 R7 2.60004 -0.00001 0.00000 -0.00001 -0.00001 2.60004 R8 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R9 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R10 5.52995 0.00000 0.00000 0.00001 0.00001 5.52996 R11 4.50796 0.00000 0.00000 0.00012 0.00012 4.50808 R12 4.17555 0.00000 0.00000 -0.00008 -0.00008 4.17547 R13 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R14 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 R15 4.50806 0.00000 0.00000 0.00002 0.00002 4.50808 R16 5.52986 0.00000 0.00000 0.00011 0.00011 5.52996 R17 2.58895 0.00000 0.00000 -0.00001 -0.00001 2.58895 R18 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R19 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R20 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.12008 0.00000 0.00000 0.00001 0.00001 2.12008 A2 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A3 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A4 1.77322 0.00000 0.00000 -0.00005 -0.00005 1.77317 A5 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A6 2.10876 0.00000 0.00000 0.00001 0.00001 2.10878 A7 1.80518 0.00000 0.00000 -0.00001 -0.00001 1.80517 A8 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A9 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A10 1.58851 0.00000 0.00000 0.00003 0.00003 1.58854 A11 1.60157 0.00000 0.00000 -0.00003 -0.00003 1.60154 A12 1.05297 0.00000 0.00000 -0.00002 -0.00002 1.05296 A13 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A14 2.09398 0.00000 0.00000 -0.00001 -0.00001 2.09397 A15 2.01003 0.00000 0.00000 0.00001 0.00001 2.01004 A16 1.71365 0.00000 0.00000 0.00005 0.00005 1.71370 A17 1.30813 0.00000 0.00000 0.00004 0.00004 1.30817 A18 2.39602 0.00000 0.00000 -0.00007 -0.00007 2.39595 A19 2.05325 0.00000 0.00000 -0.00003 -0.00003 2.05322 A20 0.78304 0.00000 0.00000 0.00000 0.00000 0.78304 A21 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A22 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09010 A23 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A24 1.58851 0.00000 0.00000 0.00003 0.00003 1.58854 A25 1.60157 0.00000 0.00000 -0.00003 -0.00003 1.60154 A26 1.05295 0.00000 0.00000 0.00001 0.00001 1.05296 A27 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A28 1.30813 0.00000 0.00000 0.00004 0.00004 1.30817 A29 1.71370 0.00000 0.00000 -0.00001 -0.00001 1.71370 A30 2.05325 0.00000 0.00000 -0.00003 -0.00003 2.05322 A31 2.39594 0.00000 0.00000 0.00000 0.00000 2.39595 A32 0.78305 0.00000 0.00000 -0.00001 -0.00001 0.78304 A33 1.77318 0.00000 0.00000 -0.00001 -0.00001 1.77317 A34 1.80515 0.00000 0.00000 0.00002 0.00002 1.80517 A35 2.09368 0.00000 0.00000 0.00005 0.00005 2.09373 A36 2.10883 0.00000 0.00000 -0.00005 -0.00005 2.10878 A37 2.00110 0.00000 0.00000 -0.00003 -0.00003 2.00107 A38 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A39 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A40 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A41 1.42011 0.00000 0.00000 -0.00004 -0.00004 1.42007 A42 1.42010 0.00000 0.00000 -0.00003 -0.00003 1.42007 D1 1.02620 0.00000 0.00000 0.00000 0.00000 1.02620 D2 2.99977 0.00000 0.00000 -0.00005 -0.00005 2.99972 D3 -0.58215 0.00000 0.00000 -0.00002 -0.00002 -0.58217 D4 -1.88081 0.00000 0.00000 -0.00002 -0.00002 -1.88083 D5 0.09276 0.00000 0.00000 -0.00007 -0.00007 0.09269 D6 2.79402 0.00000 0.00000 -0.00004 -0.00004 2.79398 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.90850 0.00000 0.00000 0.00001 0.00001 -2.90849 D9 2.90846 0.00000 0.00000 0.00003 0.00003 2.90849 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -0.88228 0.00000 0.00000 -0.00004 -0.00004 -0.88231 D12 -3.01351 0.00000 0.00000 -0.00005 -0.00005 -3.01356 D13 1.25874 0.00000 0.00000 -0.00006 -0.00006 1.25868 D14 -1.28833 0.00000 0.00000 0.00000 0.00000 -1.28833 D15 -3.06345 0.00000 0.00000 -0.00001 -0.00001 -3.06346 D16 1.08850 0.00000 0.00000 -0.00002 -0.00002 1.08848 D17 -0.92243 0.00000 0.00000 -0.00003 -0.00003 -0.92246 D18 2.81369 0.00000 0.00000 0.00002 0.00002 2.81371 D19 1.32785 0.00000 0.00000 -0.00002 -0.00002 1.32783 D20 -2.23216 0.00000 0.00000 0.00001 0.00001 -2.23215 D21 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D22 -1.79267 0.00000 0.00000 0.00000 0.00000 -1.79266 D23 1.81085 0.00000 0.00000 0.00001 0.00001 1.81086 D24 1.79259 0.00000 0.00000 0.00007 0.00007 1.79266 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 -2.67971 0.00000 0.00000 0.00005 0.00005 -2.67966 D27 -1.81093 0.00000 0.00000 0.00008 0.00008 -1.81086 D28 2.67962 0.00000 0.00000 0.00004 0.00004 2.67966 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 1.66404 0.00000 0.00000 0.00009 0.00009 1.66413 D31 -3.10972 0.00000 0.00000 0.00008 0.00008 -3.10964 D32 0.69339 0.00000 0.00000 0.00007 0.00007 0.69346 D33 2.14527 0.00000 0.00000 0.00009 0.00009 2.14536 D34 0.88233 0.00000 0.00000 -0.00002 -0.00002 0.88231 D35 3.06341 0.00000 0.00000 0.00005 0.00005 3.06346 D36 3.01358 0.00000 0.00000 -0.00002 -0.00002 3.01356 D37 -1.08853 0.00000 0.00000 0.00005 0.00005 -1.08848 D38 -1.25866 0.00000 0.00000 -0.00002 -0.00002 -1.25868 D39 0.92241 0.00000 0.00000 0.00005 0.00005 0.92246 D40 1.28832 0.00000 0.00000 0.00001 0.00001 1.28833 D41 -2.81378 0.00000 0.00000 0.00007 0.00007 -2.81371 D42 -1.66413 0.00000 0.00000 0.00000 0.00000 -1.66413 D43 3.10967 0.00000 0.00000 -0.00004 -0.00004 3.10964 D44 -0.69342 0.00000 0.00000 -0.00005 -0.00005 -0.69346 D45 -2.14538 0.00000 0.00000 0.00002 0.00002 -2.14536 D46 -1.02617 0.00000 0.00000 -0.00003 -0.00003 -1.02620 D47 1.88086 0.00000 0.00000 -0.00003 -0.00003 1.88083 D48 -2.99965 0.00000 0.00000 -0.00008 -0.00008 -2.99972 D49 -0.09261 0.00000 0.00000 -0.00008 -0.00008 -0.09269 D50 0.58216 0.00000 0.00000 0.00001 0.00001 0.58217 D51 -2.79399 0.00000 0.00000 0.00001 0.00001 -2.79398 D52 -1.32781 0.00000 0.00000 -0.00002 -0.00002 -1.32783 D53 2.23211 0.00000 0.00000 0.00004 0.00004 2.23215 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000152 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.950714D-09 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(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2095 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0708 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3759 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0738 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0708 -DE/DX = 0.0 ! ! R10 R(3,15) 2.9263 -DE/DX = 0.0 ! ! R11 R(3,16) 2.3855 -DE/DX = 0.0 ! ! R12 R(4,5) 2.2096 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0738 -DE/DX = 0.0 ! ! R14 R(4,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(4,15) 2.3856 -DE/DX = 0.0 ! ! R16 R(4,16) 2.9263 -DE/DX = 0.0 ! ! R17 R(5,6) 1.37 -DE/DX = 0.0 ! ! R18 R(5,12) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,15) 1.0708 -DE/DX = 0.0 ! ! R20 R(6,11) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4714 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9158 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.2741 -DE/DX = 0.0 ! ! A4 A(1,2,3) 101.5979 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.962 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.8231 -DE/DX = 0.0 ! ! A7 A(3,2,8) 103.4294 -DE/DX = 0.0 ! ! A8 A(8,2,16) 114.6528 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.1417 -DE/DX = 0.0 ! ! A10 A(2,3,9) 91.0152 -DE/DX = 0.0 ! ! A11 A(2,3,14) 91.763 -DE/DX = 0.0 ! ! A12 A(2,3,15) 60.3309 -DE/DX = 0.0 ! ! A13 A(4,3,9) 119.7542 -DE/DX = 0.0 ! ! A14 A(4,3,14) 119.9765 -DE/DX = 0.0 ! ! A15 A(9,3,14) 115.1663 -DE/DX = 0.0 ! ! A16 A(9,3,15) 98.1847 -DE/DX = 0.0 ! ! A17 A(9,3,16) 74.9504 -DE/DX = 0.0 ! ! A18 A(14,3,15) 137.2816 -DE/DX = 0.0 ! ! A19 A(14,3,16) 117.6427 -DE/DX = 0.0 ! ! A20 A(15,3,16) 44.8651 -DE/DX = 0.0 ! ! A21 A(3,4,5) 109.1416 -DE/DX = 0.0 ! ! A22 A(3,4,10) 119.7548 -DE/DX = 0.0 ! ! A23 A(3,4,13) 119.9753 -DE/DX = 0.0 ! ! A24 A(5,4,10) 91.0151 -DE/DX = 0.0 ! ! A25 A(5,4,13) 91.7629 -DE/DX = 0.0 ! ! A26 A(5,4,16) 60.3295 -DE/DX = 0.0 ! ! A27 A(10,4,13) 115.167 -DE/DX = 0.0 ! ! A28 A(10,4,15) 74.9506 -DE/DX = 0.0 ! ! A29 A(10,4,16) 98.188 -DE/DX = 0.0 ! ! A30 A(13,4,15) 117.6424 -DE/DX = 0.0 ! ! A31 A(13,4,16) 137.2774 -DE/DX = 0.0 ! ! A32 A(15,4,16) 44.8656 -DE/DX = 0.0 ! ! A33 A(4,5,6) 101.5956 -DE/DX = 0.0 ! ! A34 A(4,5,12) 103.4274 -DE/DX = 0.0 ! ! A35 A(6,5,12) 119.959 -DE/DX = 0.0 ! ! A36 A(6,5,15) 120.827 -DE/DX = 0.0 ! ! A37 A(12,5,15) 114.6544 -DE/DX = 0.0 ! ! A38 A(1,6,5) 121.4717 -DE/DX = 0.0 ! ! A39 A(1,6,11) 118.2741 -DE/DX = 0.0 ! ! A40 A(5,6,11) 118.9157 -DE/DX = 0.0 ! ! A41 A(3,15,5) 81.3661 -DE/DX = 0.0 ! ! A42 A(2,16,4) 81.3658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.7971 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.8743 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.3548 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -107.7624 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 5.3147 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 160.0857 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) -166.6446 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 166.6426 -DE/DX = 0.0 ! ! D10 D(7,1,6,11) -0.0018 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.5508 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -172.6616 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 72.1206 -DE/DX = 0.0 ! ! D14 D(1,2,3,15) -73.8158 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -175.5225 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 62.3667 -DE/DX = 0.0 ! ! D17 D(8,2,3,14) -52.8511 -DE/DX = 0.0 ! ! D18 D(8,2,3,15) 161.2125 -DE/DX = 0.0 ! ! D19 D(1,2,16,4) 76.0801 -DE/DX = 0.0 ! ! D20 D(8,2,16,4) -127.8931 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0022 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -102.7123 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) 103.7539 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 102.7079 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.0023 -DE/DX = 0.0 ! ! D26 D(9,3,4,13) -153.5361 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) -103.7589 -DE/DX = 0.0 ! ! D28 D(14,3,4,10) 153.531 -DE/DX = 0.0 ! ! D29 D(14,3,4,13) -0.0028 -DE/DX = 0.0 ! ! D30 D(2,3,15,5) 95.3425 -DE/DX = 0.0 ! ! D31 D(9,3,15,5) -178.174 -DE/DX = 0.0 ! ! D32 D(14,3,15,5) 39.7284 -DE/DX = 0.0 ! ! D33 D(16,3,15,5) 122.9151 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.5539 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 175.5205 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 172.6653 -DE/DX = 0.0 ! ! D37 D(10,4,5,12) -62.3681 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -72.1161 -DE/DX = 0.0 ! ! D39 D(13,4,5,12) 52.8504 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) 73.8156 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) -161.2179 -DE/DX = 0.0 ! ! D42 D(5,4,16,2) -95.3475 -DE/DX = 0.0 ! ! D43 D(10,4,16,2) 178.1712 -DE/DX = 0.0 ! ! D44 D(13,4,16,2) -39.7299 -DE/DX = 0.0 ! ! D45 D(15,4,16,2) -122.9214 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -58.7955 -DE/DX = 0.0 ! ! D47 D(4,5,6,11) 107.7655 -DE/DX = 0.0 ! ! D48 D(12,5,6,1) -171.867 -DE/DX = 0.0 ! ! D49 D(12,5,6,11) -5.306 -DE/DX = 0.0 ! ! D50 D(15,5,6,1) 33.3554 -DE/DX = 0.0 ! ! D51 D(15,5,6,11) -160.0836 -DE/DX = 0.0 ! ! D52 D(6,5,15,3) -76.0777 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 14:24:39 2011.