Entering Link 1 = C:\G09W\l1.exe PID= 3820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\DA\KM_TS2.chk --------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) --------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.14931 -0.60388 0.00018 C 2.00341 -0.15021 -0.00018 C 1.1329 2.25792 -0.00018 C -0.58985 0.88967 0.00091 H -0.5226 -1.15058 -0.90302 H -0.52263 -1.15157 0.90277 H -1.30475 1.01058 -0.90132 H -1.30316 1.01017 0.90446 H 0.75181 3.31217 -0.00015 H 2.38448 -1.20447 -0.00018 C 2.50202 0.58173 1.24279 H 3.08535 0.18079 2.04521 C 1.98483 2.01417 1.24247 H 2.17702 2.69607 2.04432 H 2.35289 0.3629 -0.87166 H 1.72926 2.08671 -0.87193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5572 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.604 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.8206 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.794 calculate D2E/DX2 analytically ! ! R8 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R9 R(2,11) 1.5262 calculate D2E/DX2 analytically ! ! R10 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R13 R(3,13) 1.5262 calculate D2E/DX2 analytically ! ! R14 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.1575 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.1575 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.7692 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.7519 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.523 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 115.2599 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.2902 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 111.9825 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 111.9875 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 119.7689 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 85.5475 calculate D2E/DX2 analytically ! ! A7 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A8 A(5,1,10) 102.2192 calculate D2E/DX2 analytically ! ! A9 A(5,1,15) 102.3422 calculate D2E/DX2 analytically ! ! A10 A(6,1,10) 102.2221 calculate D2E/DX2 analytically ! ! A11 A(6,1,15) 135.4404 calculate D2E/DX2 analytically ! ! A12 A(10,1,15) 38.3544 calculate D2E/DX2 analytically ! ! A13 A(1,2,11) 114.7361 calculate D2E/DX2 analytically ! ! A14 A(4,2,10) 131.7236 calculate D2E/DX2 analytically ! ! A15 A(4,2,11) 97.1471 calculate D2E/DX2 analytically ! ! A16 A(4,2,15) 97.1803 calculate D2E/DX2 analytically ! ! A17 A(10,2,11) 109.8744 calculate D2E/DX2 analytically ! ! A18 A(10,2,15) 109.8745 calculate D2E/DX2 analytically ! ! A19 A(11,2,15) 109.0639 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 109.717 calculate D2E/DX2 analytically ! ! A21 A(9,3,13) 109.8724 calculate D2E/DX2 analytically ! ! A22 A(9,3,16) 109.8752 calculate D2E/DX2 analytically ! ! A23 A(13,3,16) 109.0672 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 112.0231 calculate D2E/DX2 analytically ! ! A25 A(1,4,7) 105.9364 calculate D2E/DX2 analytically ! ! A26 A(1,4,8) 105.9366 calculate D2E/DX2 analytically ! ! A27 A(1,4,9) 134.5865 calculate D2E/DX2 analytically ! ! A28 A(1,4,16) 100.2907 calculate D2E/DX2 analytically ! ! A29 A(2,4,3) 60.3078 calculate D2E/DX2 analytically ! ! A30 A(2,4,7) 127.7229 calculate D2E/DX2 analytically ! ! A31 A(2,4,8) 127.6651 calculate D2E/DX2 analytically ! ! A32 A(2,4,9) 82.8712 calculate D2E/DX2 analytically ! ! A33 A(2,4,16) 51.6536 calculate D2E/DX2 analytically ! ! A34 A(3,4,7) 114.7272 calculate D2E/DX2 analytically ! ! A35 A(3,4,8) 114.7222 calculate D2E/DX2 analytically ! ! A36 A(7,4,8) 102.5321 calculate D2E/DX2 analytically ! ! A37 A(7,4,9) 101.9793 calculate D2E/DX2 analytically ! ! A38 A(7,4,16) 103.1691 calculate D2E/DX2 analytically ! ! A39 A(8,4,9) 101.9935 calculate D2E/DX2 analytically ! ! A40 A(8,4,16) 136.1912 calculate D2E/DX2 analytically ! ! A41 A(9,4,16) 37.9136 calculate D2E/DX2 analytically ! ! A42 A(2,11,12) 127.5283 calculate D2E/DX2 analytically ! ! A43 A(2,11,13) 109.8743 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 122.5297 calculate D2E/DX2 analytically ! ! A45 A(3,13,11) 109.8738 calculate D2E/DX2 analytically ! ! A46 A(3,13,14) 127.4912 calculate D2E/DX2 analytically ! ! A47 A(11,13,14) 122.5652 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,11) -179.3785 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -53.2173 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,3) -119.5454 calculate D2E/DX2 analytically ! ! D4 D(5,1,4,7) 6.2406 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 114.6747 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) -119.5297 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,16) -100.7762 calculate D2E/DX2 analytically ! ! D8 D(6,1,4,3) 119.6497 calculate D2E/DX2 analytically ! ! D9 D(6,1,4,7) -114.5643 calculate D2E/DX2 analytically ! ! D10 D(6,1,4,8) -6.1301 calculate D2E/DX2 analytically ! ! D11 D(6,1,4,9) 119.6654 calculate D2E/DX2 analytically ! ! D12 D(6,1,4,16) 138.419 calculate D2E/DX2 analytically ! ! D13 D(10,1,4,3) 0.0479 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,7) 125.8339 calculate D2E/DX2 analytically ! ! D15 D(10,1,4,8) -125.7319 calculate D2E/DX2 analytically ! ! D16 D(10,1,4,9) 0.0637 calculate D2E/DX2 analytically ! ! D17 D(10,1,4,16) 18.8172 calculate D2E/DX2 analytically ! ! D18 D(15,1,4,3) -18.0218 calculate D2E/DX2 analytically ! ! D19 D(15,1,4,7) 107.7642 calculate D2E/DX2 analytically ! ! D20 D(15,1,4,8) -143.8016 calculate D2E/DX2 analytically ! ! D21 D(15,1,4,9) -18.006 calculate D2E/DX2 analytically ! ! D22 D(15,1,4,16) 0.7475 calculate D2E/DX2 analytically ! ! D23 D(10,2,4,3) 179.9999 calculate D2E/DX2 analytically ! ! D24 D(10,2,4,7) -80.3462 calculate D2E/DX2 analytically ! ! D25 D(10,2,4,8) 80.3268 calculate D2E/DX2 analytically ! ! D26 D(10,2,4,9) 179.9992 calculate D2E/DX2 analytically ! ! D27 D(10,2,4,16) -156.1849 calculate D2E/DX2 analytically ! ! D28 D(11,2,4,3) 55.1891 calculate D2E/DX2 analytically ! ! D29 D(11,2,4,7) 154.843 calculate D2E/DX2 analytically ! ! D30 D(11,2,4,8) -44.484 calculate D2E/DX2 analytically ! ! D31 D(11,2,4,9) 55.1884 calculate D2E/DX2 analytically ! ! D32 D(11,2,4,16) 79.0043 calculate D2E/DX2 analytically ! ! D33 D(15,2,4,3) -55.1502 calculate D2E/DX2 analytically ! ! D34 D(15,2,4,7) 44.5037 calculate D2E/DX2 analytically ! ! D35 D(15,2,4,8) -154.8233 calculate D2E/DX2 analytically ! ! D36 D(15,2,4,9) -55.1509 calculate D2E/DX2 analytically ! ! D37 D(15,2,4,16) -31.335 calculate D2E/DX2 analytically ! ! D38 D(1,2,11,12) 106.2174 calculate D2E/DX2 analytically ! ! D39 D(1,2,11,13) -70.822 calculate D2E/DX2 analytically ! ! D40 D(4,2,11,12) 136.3509 calculate D2E/DX2 analytically ! ! D41 D(4,2,11,13) -40.6884 calculate D2E/DX2 analytically ! ! D42 D(10,2,11,12) -2.9863 calculate D2E/DX2 analytically ! ! D43 D(10,2,11,13) 179.9743 calculate D2E/DX2 analytically ! ! D44 D(15,2,11,12) -123.4765 calculate D2E/DX2 analytically ! ! D45 D(15,2,11,13) 59.4841 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) -59.9328 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,2) -59.9018 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,7) 179.246 calculate D2E/DX2 analytically ! ! D49 D(13,3,4,8) 60.8848 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,11) 60.6644 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,14) -116.3298 calculate D2E/DX2 analytically ! ! D52 D(9,3,13,11) 179.973 calculate D2E/DX2 analytically ! ! D53 D(9,3,13,14) 2.9788 calculate D2E/DX2 analytically ! ! D54 D(16,3,13,11) -59.5352 calculate D2E/DX2 analytically ! ! D55 D(16,3,13,14) 123.4706 calculate D2E/DX2 analytically ! ! D56 D(2,11,13,3) 0.0447 calculate D2E/DX2 analytically ! ! D57 D(2,11,13,14) 177.215 calculate D2E/DX2 analytically ! ! D58 D(12,11,13,3) -177.1706 calculate D2E/DX2 analytically ! ! D59 D(12,11,13,14) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.149307 -0.603884 0.000182 2 6 0 2.003409 -0.150214 -0.000182 3 6 0 1.132903 2.257917 -0.000182 4 6 0 -0.589853 0.889665 0.000913 5 1 0 -0.522599 -1.150581 -0.903021 6 1 0 -0.522631 -1.151568 0.902769 7 1 0 -1.304752 1.010580 -0.901321 8 1 0 -1.303156 1.010167 0.904460 9 1 0 0.751815 3.312172 -0.000150 10 1 0 2.384485 -1.204465 -0.000180 11 6 0 2.502025 0.581731 1.242793 12 1 0 3.085354 0.180795 2.045213 13 6 0 1.984834 2.014173 1.242466 14 1 0 2.177021 2.696074 2.044323 15 1 0 2.352891 0.362904 -0.871659 16 1 0 1.729263 2.086706 -0.871928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 3.135915 2.560640 0.000000 4 C 1.557168 2.793986 2.200000 0.000000 5 H 1.119821 2.862965 3.895338 2.232538 0.000000 6 H 1.119818 2.863373 3.896241 2.232598 1.805790 7 H 2.180425 3.619865 2.882718 1.157466 2.298344 8 H 2.180424 3.619147 2.882644 1.157461 2.923198 9 H 4.018397 3.681658 1.121018 2.769226 4.728157 10 H 2.603996 1.121010 3.681650 3.637591 3.044530 11 C 3.159007 1.526220 2.495813 3.346162 4.093137 12 H 3.906521 2.337480 3.508581 4.264834 4.845820 13 C 3.598895 2.495815 1.526228 3.071642 4.572308 14 H 4.525488 3.508775 2.337128 3.885129 5.547210 15 H 2.820599 1.070000 2.416385 3.114258 3.249625 16 H 3.395419 2.416383 1.070000 2.751918 3.943586 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 H 4.729106 3.215416 3.215656 0.000000 10 H 3.044574 4.396470 4.395641 4.802668 0.000000 11 C 3.502639 4.390067 3.844142 3.473248 2.179287 12 H 4.012222 5.351975 4.609576 4.408450 2.567839 13 C 4.052738 4.052702 3.454439 2.179273 3.473258 14 H 4.836902 4.862145 4.031526 2.567228 4.408769 15 H 3.702815 3.714662 4.115850 3.467154 1.793633 16 H 4.325157 3.219341 3.675602 1.793647 3.467141 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.522950 2.284036 0.000000 14 H 2.284409 2.674266 1.070000 0.000000 15 H 2.130970 3.012940 2.707708 3.738658 0.000000 16 H 2.708165 3.739143 2.131019 3.012696 1.833141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808192 -0.595622 -0.201035 2 6 0 -0.148493 -1.243107 0.568478 3 6 0 -0.607535 1.275244 0.504719 4 6 0 1.443032 0.918110 -0.207764 5 1 0 2.680230 -0.813494 0.466857 6 1 0 2.067112 -0.969007 -1.224527 7 1 0 2.268434 1.446884 0.407734 8 1 0 1.653728 1.291083 -1.283038 9 1 0 -0.808518 2.377745 0.476780 10 1 0 0.052487 -2.345600 0.596382 11 6 0 -1.326539 -0.953732 -0.357707 12 1 0 -1.876706 -1.654056 -0.950802 13 6 0 -1.599981 0.544002 -0.395118 14 1 0 -2.356602 0.975984 -1.016259 15 1 0 -0.382060 -0.890937 1.551495 16 1 0 -0.710161 0.912028 1.505939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510173 2.9250292 2.1099440 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9433353505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.432334513 A.U. after 15 cycles Convg = 0.9157D-08 -V/T = 2.0153 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 9.82D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.36D-02 5.59D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.90D-05 2.29D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 2.34D-07 1.02D-04. 15 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 2.08D-10 1.89D-06. Inverted reduced A of dimension 195 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.21014 -10.20995 -10.20709 -10.20512 -10.20383 Alpha occ. eigenvalues -- -10.20348 -0.77619 -0.71447 -0.68493 -0.61561 Alpha occ. eigenvalues -- -0.56339 -0.52476 -0.46828 -0.43102 -0.41005 Alpha occ. eigenvalues -- -0.37844 -0.36728 -0.35735 -0.33821 -0.32184 Alpha occ. eigenvalues -- -0.30772 -0.23631 -0.21647 Alpha virt. eigenvalues -- -0.02899 -0.01869 0.07360 0.10439 0.11818 Alpha virt. eigenvalues -- 0.12282 0.12699 0.15869 0.16539 0.18403 Alpha virt. eigenvalues -- 0.19396 0.22553 0.22958 0.25274 0.25367 Alpha virt. eigenvalues -- 0.30070 0.33155 0.47675 0.51445 0.54920 Alpha virt. eigenvalues -- 0.55001 0.57913 0.58720 0.60512 0.61090 Alpha virt. eigenvalues -- 0.64766 0.65799 0.68605 0.71871 0.72234 Alpha virt. eigenvalues -- 0.76846 0.79575 0.79938 0.83769 0.84804 Alpha virt. eigenvalues -- 0.85362 0.86601 0.88207 0.89657 0.91995 Alpha virt. eigenvalues -- 0.93500 0.93822 0.97674 0.99680 1.01858 Alpha virt. eigenvalues -- 1.02877 1.15199 1.18990 1.25648 1.33416 Alpha virt. eigenvalues -- 1.43093 1.45638 1.52359 1.54157 1.55279 Alpha virt. eigenvalues -- 1.70317 1.73435 1.77139 1.81043 1.83704 Alpha virt. eigenvalues -- 1.90595 1.95387 1.97391 2.05292 2.07062 Alpha virt. eigenvalues -- 2.07726 2.10341 2.13553 2.15122 2.17634 Alpha virt. eigenvalues -- 2.19235 2.23129 2.25161 2.34550 2.38112 Alpha virt. eigenvalues -- 2.40532 2.54346 2.57340 2.60227 2.71538 Alpha virt. eigenvalues -- 2.75840 4.02761 4.13123 4.22826 4.30565 Alpha virt. eigenvalues -- 4.40423 4.51917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.120918 0.218860 -0.016748 0.371786 0.362052 0.366403 2 C 0.218860 5.084517 -0.032866 -0.027590 -0.005808 -0.006817 3 C -0.016748 -0.032866 5.068754 0.235394 0.000880 0.000860 4 C 0.371786 -0.027590 0.235394 5.101423 -0.036562 -0.036313 5 H 0.362052 -0.005808 0.000880 -0.036562 0.587981 -0.048558 6 H 0.366403 -0.006817 0.000860 -0.036313 -0.048558 0.583546 7 H -0.044087 0.002213 -0.009302 0.350229 -0.009143 0.005563 8 H -0.044580 0.001949 -0.010119 0.357868 0.005606 -0.010021 9 H 0.000673 0.001276 0.349118 -0.011766 -0.000018 -0.000018 10 H -0.019072 0.348519 0.001344 0.001763 0.000245 0.000224 11 C -0.005909 0.442975 -0.052477 -0.017262 0.000273 -0.000817 12 H 0.000898 -0.043429 0.004397 -0.000126 -0.000008 0.000012 13 C -0.008494 -0.053491 0.435093 -0.007891 0.000095 0.000397 14 H -0.000071 0.004487 -0.043592 0.001083 0.000001 0.000006 15 H -0.008795 0.369313 0.000482 -0.004920 -0.000200 0.000371 16 H -0.002086 -0.000406 0.369599 -0.012760 0.000104 -0.000008 7 8 9 10 11 12 1 C -0.044087 -0.044580 0.000673 -0.019072 -0.005909 0.000898 2 C 0.002213 0.001949 0.001276 0.348519 0.442975 -0.043429 3 C -0.009302 -0.010119 0.349118 0.001344 -0.052477 0.004397 4 C 0.350229 0.357868 -0.011766 0.001763 -0.017262 -0.000126 5 H -0.009143 0.005606 -0.000018 0.000245 0.000273 -0.000008 6 H 0.005563 -0.010021 -0.000018 0.000224 -0.000817 0.000012 7 H 0.626300 -0.046415 0.000532 -0.000062 0.000289 0.000002 8 H -0.046415 0.617865 0.000420 -0.000068 0.001063 0.000020 9 H 0.000532 0.000420 0.607798 -0.000054 0.005809 -0.000091 10 H -0.000062 -0.000068 -0.000054 0.616123 -0.037352 -0.004567 11 C 0.000289 0.001063 0.005809 -0.037352 4.976715 0.365873 12 H 0.000002 0.000020 -0.000091 -0.004567 0.365873 0.571733 13 C 0.000270 -0.001359 -0.036875 0.006058 0.543514 -0.041587 14 H -0.000012 -0.000012 -0.003991 -0.000087 -0.040816 -0.003262 15 H 0.000218 0.000028 0.000341 -0.040050 -0.036167 0.004348 16 H -0.000153 0.000445 -0.039820 0.000250 -0.014738 -0.000066 13 14 15 16 1 C -0.008494 -0.000071 -0.008795 -0.002086 2 C -0.053491 0.004487 0.369313 -0.000406 3 C 0.435093 -0.043592 0.000482 0.369599 4 C -0.007891 0.001083 -0.004920 -0.012760 5 H 0.000095 0.000001 -0.000200 0.000104 6 H 0.000397 0.000006 0.000371 -0.000008 7 H 0.000270 -0.000012 0.000218 -0.000153 8 H -0.001359 -0.000012 0.000028 0.000445 9 H -0.036875 -0.003991 0.000341 -0.039820 10 H 0.006058 -0.000087 -0.040050 0.000250 11 C 0.543514 -0.040816 -0.036167 -0.014738 12 H -0.041587 -0.003262 0.004348 -0.000066 13 C 4.979729 0.364166 -0.015451 -0.037065 14 H 0.364166 0.571659 -0.000118 0.004148 15 H -0.015451 -0.000118 0.560747 0.003073 16 H -0.037065 0.004148 0.003073 0.562373 Mulliken atomic charges: 1 1 C -0.291746 2 C -0.303699 3 C -0.300818 4 C -0.264354 5 H 0.143061 6 H 0.145170 7 H 0.123556 8 H 0.127309 9 H 0.126668 10 H 0.126786 11 C -0.130974 12 H 0.145851 13 C -0.127110 14 H 0.146411 15 H 0.166780 16 H 0.167109 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003516 2 C -0.010133 3 C -0.007041 4 C -0.013489 11 C 0.014877 13 C 0.019301 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.909108 2 C -1.074204 3 C -1.028946 4 C -1.073035 5 H 0.566650 6 H 0.498215 7 H 0.525912 8 H 0.476090 9 H 0.503467 10 H 0.469712 11 C -0.478984 12 H 0.577465 13 C -0.457327 14 H 0.585163 15 H 0.416053 16 H 0.402876 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.155757 2 C -0.188439 3 C -0.122603 4 C -0.071032 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.098481 12 H 0.000000 13 C 0.127835 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 660.9007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1140 Y= -0.1273 Z= -0.0453 Tot= 0.1768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7324 YY= -38.6460 ZZ= -37.5263 XY= -0.4262 XZ= 0.3758 YZ= 0.3539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5691 YY= -1.3444 ZZ= -0.2247 XY= -0.4262 XZ= 0.3758 YZ= 0.3539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3221 YYY= -1.4999 ZZZ= 1.5909 XYY= -4.0371 XXY= 0.7514 XXZ= -5.4542 XZZ= -0.8973 YZZ= -0.3508 YYZ= -1.5959 XYZ= -0.4583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.7065 YYYY= -311.7856 ZZZZ= -112.0142 XXXY= -3.7996 XXXZ= 13.5901 YYYX= -0.9075 YYYZ= 2.5797 ZZZX= -4.1288 ZZZY= 0.2308 XXYY= -128.6747 XXZZ= -93.9794 YYZZ= -71.4944 XXYZ= 1.3128 YYXZ= 2.8821 ZZXY= -0.3002 N-N= 2.149433353505D+02 E-N=-9.708759912940D+02 KE= 2.309075283711D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 175.421 -5.362 131.199 -1.001 0.894 79.913 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015659903 0.052102745 -0.002056934 2 6 0.013821317 -0.066038279 0.065566846 3 6 -0.026434932 0.026808944 0.063080079 4 6 -0.024099589 -0.022715902 -0.003302482 5 1 0.022305573 0.008046840 0.007803949 6 1 0.023590453 0.007657292 -0.008157986 7 1 0.032058816 0.012294305 0.018549918 8 1 0.033546720 0.014464662 -0.018920654 9 1 -0.001469874 -0.018314690 -0.003302967 10 1 -0.003420453 0.015914034 -0.003318626 11 6 -0.069906530 0.096319477 -0.048390179 12 1 0.001824937 -0.009620910 0.007453891 13 6 0.011276220 -0.118296179 -0.047810767 14 1 -0.003823299 0.008822245 0.007201776 15 1 -0.016567645 0.001658460 -0.017777560 16 1 -0.008361616 -0.009103043 -0.016618303 ------------------------------------------------------------------- Cartesian Forces: Max 0.118296179 RMS 0.034669732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081314417 RMS 0.014526649 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02471 -0.00758 0.00018 0.00478 0.00734 Eigenvalues --- 0.00949 0.01051 0.01322 0.01481 0.01792 Eigenvalues --- 0.01950 0.02013 0.02677 0.02743 0.03195 Eigenvalues --- 0.03393 0.03805 0.03865 0.04145 0.05464 Eigenvalues --- 0.06517 0.07065 0.07405 0.09074 0.09682 Eigenvalues --- 0.10094 0.11692 0.14252 0.16970 0.20151 Eigenvalues --- 0.21316 0.22573 0.22758 0.23597 0.25590 Eigenvalues --- 0.26584 0.29171 0.29819 0.29929 0.30646 Eigenvalues --- 0.40065 0.40102 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R6 R18 1 0.49335 0.42454 0.34555 0.26143 0.26012 R5 R7 A14 D55 R13 1 0.21513 0.17474 -0.13242 0.13010 -0.11827 RFO step: Lambda0=3.278049079D-02 Lambda=-1.03732406D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.02377259 RMS(Int)= 0.00065319 Iteration 2 RMS(Cart)= 0.00052501 RMS(Int)= 0.00039561 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00039561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.03323 0.00000 -0.01589 -0.01542 4.14198 R2 2.94262 -0.02766 0.00000 -0.05315 -0.05321 2.88941 R3 2.11616 -0.01766 0.00000 -0.01203 -0.01203 2.10412 R4 2.11615 -0.01818 0.00000 -0.01223 -0.01223 2.10392 R5 4.92084 -0.00410 0.00000 0.00078 0.00079 4.92163 R6 5.33016 -0.01881 0.00000 -0.04262 -0.04256 5.28760 R7 5.27987 -0.00067 0.00000 0.02606 0.02536 5.30523 R8 2.11840 -0.01813 0.00000 -0.01305 -0.01307 2.10533 R9 2.88414 -0.04480 0.00000 -0.05251 -0.05283 2.83131 R10 2.02201 0.02271 0.00000 0.01180 0.01176 2.03377 R11 4.15740 -0.03195 0.00000 0.16162 0.16117 4.31857 R12 2.11842 -0.00720 0.00000 -0.01442 -0.01439 2.10403 R13 2.88415 -0.03591 0.00000 -0.06229 -0.06155 2.82260 R14 2.02201 0.01470 0.00000 0.00670 0.00710 2.02910 R15 2.18729 -0.03298 0.00000 -0.02665 -0.02665 2.16064 R16 2.18729 -0.03393 0.00000 -0.02699 -0.02699 2.16030 R17 5.23308 -0.01533 0.00000 0.13527 0.13534 5.36842 R18 5.20037 -0.01119 0.00000 0.09417 0.09408 5.29446 R19 2.02201 0.01019 0.00000 0.00588 0.00588 2.02789 R20 2.87796 -0.08131 0.00000 -0.05568 -0.05512 2.82284 R21 2.02201 0.01033 0.00000 0.00618 0.00618 2.02819 A1 2.01166 -0.00941 0.00000 -0.02993 -0.03038 1.98128 A2 2.01219 -0.01111 0.00000 -0.02499 -0.02522 1.98698 A3 1.95446 0.00828 0.00000 0.01405 0.01417 1.96863 A4 1.95455 -0.01010 0.00000 0.00260 0.00266 1.95721 A5 2.09036 0.01411 0.00000 0.02745 0.02757 2.11793 A6 1.49309 0.01526 0.00000 0.02210 0.02230 1.51539 A7 1.87569 0.00426 0.00000 0.00990 0.00936 1.88505 A8 1.78406 -0.01123 0.00000 -0.03731 -0.03743 1.74663 A9 1.78621 -0.00828 0.00000 -0.02593 -0.02621 1.75999 A10 1.78411 -0.00658 0.00000 -0.02192 -0.02197 1.76214 A11 2.36388 -0.00523 0.00000 -0.01567 -0.01592 2.34796 A12 0.66941 0.00093 0.00000 0.00441 0.00428 0.67369 A13 2.00252 -0.02969 0.00000 -0.02336 -0.02321 1.97931 A14 2.29901 0.01304 0.00000 -0.00443 -0.00464 2.29437 A15 1.69554 -0.03114 0.00000 -0.01592 -0.01581 1.67972 A16 1.69612 0.00147 0.00000 -0.01719 -0.01697 1.67915 A17 1.91767 0.01592 0.00000 0.01988 0.02015 1.93782 A18 1.91767 -0.00669 0.00000 0.00344 0.00312 1.92079 A19 1.90352 0.00561 0.00000 0.01527 0.01449 1.91801 A20 1.91492 -0.02774 0.00000 -0.04671 -0.04691 1.86801 A21 1.91763 0.01203 0.00000 0.03463 0.03392 1.95155 A22 1.91768 -0.00881 0.00000 0.01530 0.01341 1.93109 A23 1.90358 0.00672 0.00000 0.03887 0.03802 1.94160 A24 1.95517 -0.00557 0.00000 -0.01647 -0.01708 1.93809 A25 1.84894 0.01110 0.00000 0.02074 0.02069 1.86963 A26 1.84894 0.00626 0.00000 0.01386 0.01387 1.86281 A27 2.34898 -0.00742 0.00000 -0.02964 -0.02996 2.31902 A28 1.75040 -0.00466 0.00000 -0.00843 -0.00823 1.74217 A29 1.05257 0.00632 0.00000 -0.00224 -0.00270 1.04987 A30 2.22919 0.00437 0.00000 -0.00315 -0.00309 2.22609 A31 2.22818 -0.00511 0.00000 -0.00439 -0.00435 2.22383 A32 1.44638 0.00446 0.00000 -0.01541 -0.01553 1.43084 A33 0.90153 0.00819 0.00000 0.00358 0.00388 0.90540 A34 2.00237 -0.00497 0.00000 -0.00982 -0.00941 1.99296 A35 2.00228 -0.00633 0.00000 -0.01668 -0.01655 1.98573 A36 1.78952 0.00202 0.00000 0.01475 0.01431 1.80383 A37 1.77987 -0.00328 0.00000 0.00155 0.00181 1.78169 A38 1.80064 -0.00664 0.00000 -0.01399 -0.01396 1.78668 A39 1.78012 -0.00696 0.00000 -0.01081 -0.01108 1.76904 A40 2.37698 -0.00349 0.00000 -0.01698 -0.01725 2.35973 A41 0.66172 0.00083 0.00000 -0.01281 -0.01296 0.64876 A42 2.22579 -0.01490 0.00000 -0.01798 -0.01793 2.20786 A43 1.91767 0.01952 0.00000 0.02686 0.02673 1.94440 A44 2.13855 -0.00462 0.00000 -0.00938 -0.00932 2.12922 A45 1.91766 0.02583 0.00000 0.03019 0.03112 1.94878 A46 2.22514 -0.01812 0.00000 -0.01967 -0.02015 2.20499 A47 2.13917 -0.00762 0.00000 -0.01084 -0.01129 2.12788 D1 -3.13075 -0.00369 0.00000 0.01223 0.01161 -3.11914 D2 -0.92882 -0.01660 0.00000 -0.02454 -0.02400 -0.95282 D3 -2.08646 -0.00007 0.00000 0.00469 0.00452 -2.08194 D4 0.10892 -0.00208 0.00000 -0.00363 -0.00391 0.10501 D5 2.00145 0.00705 0.00000 0.02649 0.02651 2.02797 D6 -2.08619 -0.00419 0.00000 -0.00436 -0.00427 -2.09045 D7 -1.75888 0.00365 0.00000 0.00866 0.00847 -1.75041 D8 2.08828 -0.00429 0.00000 -0.01992 -0.01994 2.06834 D9 -1.99952 -0.00629 0.00000 -0.02825 -0.02837 -2.02790 D10 -0.10699 0.00283 0.00000 0.00187 0.00205 -0.10494 D11 2.08856 -0.00840 0.00000 -0.02897 -0.02873 2.05983 D12 2.41587 -0.00057 0.00000 -0.01595 -0.01599 2.39987 D13 0.00084 0.00273 0.00000 -0.01329 -0.01339 -0.01256 D14 2.19622 0.00072 0.00000 -0.02161 -0.02182 2.17439 D15 -2.19444 0.00985 0.00000 0.00851 0.00860 -2.18583 D16 0.00111 -0.00139 0.00000 -0.02234 -0.02218 -0.02107 D17 0.32842 0.00645 0.00000 -0.00932 -0.00944 0.31898 D18 -0.31454 -0.00293 0.00000 -0.01447 -0.01459 -0.32913 D19 1.88084 -0.00494 0.00000 -0.02280 -0.02302 1.85782 D20 -2.50981 0.00419 0.00000 0.00732 0.00740 -2.50241 D21 -0.31426 -0.00705 0.00000 -0.02352 -0.02338 -0.33765 D22 0.01305 0.00079 0.00000 -0.01051 -0.01064 0.00240 D23 3.14159 -0.00090 0.00000 0.00363 0.00347 -3.13812 D24 -1.40231 -0.00517 0.00000 -0.00967 -0.00961 -1.41192 D25 1.40197 0.00097 0.00000 0.02555 0.02555 1.42752 D26 3.14158 -0.00444 0.00000 0.00014 -0.00012 3.14146 D27 -2.72594 0.00184 0.00000 0.00622 0.00599 -2.71995 D28 0.96323 0.00095 0.00000 -0.00502 -0.00557 0.95766 D29 2.70252 -0.00332 0.00000 -0.01832 -0.01866 2.68386 D30 -0.77639 0.00282 0.00000 0.01691 0.01650 -0.75989 D31 0.96322 -0.00260 0.00000 -0.00850 -0.00917 0.95405 D32 1.37889 0.00369 0.00000 -0.00243 -0.00306 1.37583 D33 -0.96255 0.00057 0.00000 -0.01467 -0.01481 -0.97736 D34 0.77674 -0.00370 0.00000 -0.02797 -0.02789 0.74884 D35 -2.70218 0.00244 0.00000 0.00726 0.00727 -2.69491 D36 -0.96256 -0.00298 0.00000 -0.01816 -0.01841 -0.98097 D37 -0.54690 0.00331 0.00000 -0.01208 -0.01230 -0.55919 D38 1.85384 0.01349 0.00000 -0.01060 -0.01076 1.84308 D39 -1.23608 0.01333 0.00000 0.00031 -0.00036 -1.23644 D40 2.37977 -0.00107 0.00000 -0.02997 -0.02997 2.34980 D41 -0.71015 -0.00123 0.00000 -0.01906 -0.01957 -0.72972 D42 -0.05212 -0.00501 0.00000 -0.02556 -0.02541 -0.07753 D43 3.14114 -0.00517 0.00000 -0.01465 -0.01502 3.12613 D44 -2.15507 -0.01006 0.00000 -0.05150 -0.05162 -2.20669 D45 1.03819 -0.01022 0.00000 -0.04059 -0.04122 0.99697 D46 -1.04602 0.01297 0.00000 0.02938 0.02915 -1.01688 D47 -1.04548 0.01451 0.00000 0.02163 0.02144 -1.02405 D48 3.12843 0.00625 0.00000 0.02193 0.02184 -3.13291 D49 1.06264 0.01225 0.00000 0.02256 0.02245 1.08509 D50 1.05879 0.00210 0.00000 -0.01141 -0.01055 1.04825 D51 -2.03034 0.00009 0.00000 -0.00439 -0.00380 -2.03414 D52 3.14112 0.00697 0.00000 -0.02237 -0.02301 3.11811 D53 0.05199 0.00496 0.00000 -0.01535 -0.01626 0.03573 D54 -1.03909 0.00772 0.00000 0.04188 0.04291 -0.99618 D55 2.15497 0.00571 0.00000 0.04890 0.04965 2.20462 D56 0.00078 0.00131 0.00000 -0.01462 -0.01438 -0.01360 D57 3.09299 0.00276 0.00000 -0.02163 -0.02118 3.07180 D58 -3.09221 0.00158 0.00000 -0.00398 -0.00416 -3.09637 D59 0.00000 0.00303 0.00000 -0.01099 -0.01095 -0.01096 Item Value Threshold Converged? Maximum Force 0.081314 0.000450 NO RMS Force 0.014527 0.000300 NO Maximum Displacement 0.103172 0.001800 NO RMS Displacement 0.023843 0.001200 NO Predicted change in Energy=-1.832720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143864 -0.588558 0.013331 2 6 0 2.004815 -0.155841 0.003038 3 6 0 1.172527 2.298810 0.002121 4 6 0 -0.609298 0.867852 0.002556 5 1 0 -0.486793 -1.157644 -0.880158 6 1 0 -0.489072 -1.132664 0.921252 7 1 0 -1.309211 0.990942 -0.893130 8 1 0 -1.304520 0.997827 0.900682 9 1 0 0.785455 3.342722 0.011881 10 1 0 2.387179 -1.202262 0.000531 11 6 0 2.468940 0.583242 1.220878 12 1 0 3.030758 0.175781 2.039356 13 6 0 1.978477 1.994211 1.222236 14 1 0 2.159154 2.656975 2.046861 15 1 0 2.331392 0.358513 -0.884117 16 1 0 1.735760 2.112263 -0.892820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.191842 0.000000 3 C 3.173312 2.591914 0.000000 4 C 1.529011 2.807407 2.285288 0.000000 5 H 1.113454 2.826969 3.934315 2.212876 0.000000 6 H 1.113347 2.831390 3.921827 2.204659 1.801584 7 H 2.162065 3.619530 2.944659 1.143364 2.300643 8 H 2.156649 3.617791 2.938662 1.143179 2.913095 9 H 4.039629 3.704978 1.113406 2.840846 4.761055 10 H 2.604414 1.114093 3.705791 3.642011 3.006214 11 C 3.107737 1.498262 2.471685 3.322779 4.022610 12 H 3.842813 2.304153 3.480028 4.228182 4.761801 13 C 3.554782 2.471813 1.493658 3.074554 4.520155 14 H 4.469074 3.480369 2.298407 3.878721 5.488150 15 H 2.798079 1.076223 2.427579 3.113402 3.200143 16 H 3.412994 2.453416 1.073756 2.801705 3.953757 6 7 8 9 10 6 H 0.000000 7 H 2.911067 0.000000 8 H 2.281309 1.793831 0.000000 9 H 4.741356 3.276818 3.264429 0.000000 10 H 3.020826 4.389996 4.390821 4.818976 0.000000 11 C 3.432775 4.348525 3.809647 3.451163 2.164244 12 H 3.918084 5.300876 4.557079 4.379675 2.543620 13 C 3.994588 4.036113 3.445903 2.169502 3.446308 14 H 4.758304 4.842393 4.007935 2.549204 4.374148 15 H 3.665785 3.695137 4.100498 3.478252 1.794918 16 H 4.332469 3.244874 3.701611 1.798776 3.494066 11 12 13 14 15 11 C 0.000000 12 H 1.073112 0.000000 13 C 1.493784 2.254256 0.000000 14 H 2.253571 2.629843 1.073269 0.000000 15 H 2.121420 3.011510 2.690126 3.728703 0.000000 16 H 2.709830 3.744949 2.132208 3.019553 1.852159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803238 -0.556347 -0.188415 2 6 0 -0.133160 -1.250408 0.568427 3 6 0 -0.690515 1.280039 0.503532 4 6 0 1.453124 0.931912 -0.207919 5 1 0 2.654994 -0.790277 0.489501 6 1 0 2.054509 -0.941599 -1.202310 7 1 0 2.246455 1.472513 0.413094 8 1 0 1.651899 1.302857 -1.270815 9 1 0 -0.904301 2.371669 0.455446 10 1 0 0.083280 -2.342561 0.607926 11 6 0 -1.273210 -0.961471 -0.359792 12 1 0 -1.788518 -1.671170 -0.978140 13 6 0 -1.584534 0.498876 -0.402851 14 1 0 -2.330340 0.900896 -1.061683 15 1 0 -0.361432 -0.883554 1.554108 16 1 0 -0.756205 0.925622 1.514979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601172 2.9464903 2.1255214 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0724960442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.450613122 A.U. after 14 cycles Convg = 0.8551D-08 -V/T = 2.0145 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015113966 0.046805519 -0.002421423 2 6 0.011668569 -0.057368118 0.054207984 3 6 -0.021969059 0.022831371 0.053878225 4 6 -0.023413161 -0.023273532 -0.003476888 5 1 0.020366224 0.007129423 0.005253724 6 1 0.022142354 0.005715601 -0.005976350 7 1 0.028378890 0.012461702 0.013665655 8 1 0.029614340 0.015058625 -0.014282180 9 1 -0.001485267 -0.014598267 -0.002731458 10 1 -0.002774060 0.012333584 -0.002719221 11 6 -0.056016882 0.081769855 -0.039995265 12 1 0.000032496 -0.008465591 0.006503329 13 6 0.010853312 -0.097820860 -0.040869551 14 1 -0.004415949 0.006952429 0.006247163 15 1 -0.018313244 -0.000436568 -0.013856057 16 1 -0.009782528 -0.009095173 -0.013427688 ------------------------------------------------------------------- Cartesian Forces: Max 0.097820860 RMS 0.029433715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066287664 RMS 0.012273202 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02658 -0.00742 0.00018 0.00478 0.00734 Eigenvalues --- 0.00948 0.01049 0.01322 0.01480 0.01790 Eigenvalues --- 0.01951 0.02002 0.02674 0.02748 0.03197 Eigenvalues --- 0.03385 0.03799 0.03863 0.04144 0.05468 Eigenvalues --- 0.06513 0.07061 0.07400 0.09079 0.09678 Eigenvalues --- 0.10079 0.11716 0.14247 0.16967 0.20156 Eigenvalues --- 0.21332 0.22735 0.22774 0.23624 0.25586 Eigenvalues --- 0.26596 0.29171 0.29813 0.29933 0.30635 Eigenvalues --- 0.40065 0.40100 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R18 R6 1 0.50905 0.40439 0.36059 0.26622 0.23946 R5 R7 D55 A14 D44 1 0.20044 0.17177 0.13776 -0.12991 -0.11971 RFO step: Lambda0=2.689206206D-02 Lambda=-8.46655229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.02436635 RMS(Int)= 0.00069074 Iteration 2 RMS(Cart)= 0.00056014 RMS(Int)= 0.00041676 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00041676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14198 -0.02955 0.00000 -0.03047 -0.02992 4.11206 R2 2.88941 -0.02290 0.00000 -0.04999 -0.04994 2.83947 R3 2.10412 -0.01413 0.00000 -0.01044 -0.01044 2.09368 R4 2.10392 -0.01453 0.00000 -0.01069 -0.01069 2.09323 R5 4.92163 -0.00383 0.00000 -0.00809 -0.00803 4.91360 R6 5.28760 -0.01857 0.00000 -0.05993 -0.05986 5.22774 R7 5.30523 -0.00017 0.00000 0.02345 0.02262 5.32785 R8 2.10533 -0.01447 0.00000 -0.01087 -0.01093 2.09441 R9 2.83131 -0.03563 0.00000 -0.04449 -0.04480 2.78650 R10 2.03377 0.01816 0.00000 0.01015 0.01009 2.04386 R11 4.31857 -0.02742 0.00000 0.16017 0.15967 4.47824 R12 2.10403 -0.00563 0.00000 -0.01310 -0.01303 2.09100 R13 2.82260 -0.02778 0.00000 -0.05432 -0.05358 2.76903 R14 2.02910 0.01207 0.00000 0.00599 0.00640 2.03551 R15 2.16064 -0.02674 0.00000 -0.02339 -0.02339 2.13725 R16 2.16030 -0.02752 0.00000 -0.02363 -0.02363 2.13667 R17 5.36842 -0.01276 0.00000 0.13625 0.13631 5.50473 R18 5.29446 -0.01070 0.00000 0.08737 0.08735 5.38180 R19 2.02789 0.00819 0.00000 0.00530 0.00530 2.03319 R20 2.82284 -0.06629 0.00000 -0.04533 -0.04479 2.77805 R21 2.02819 0.00835 0.00000 0.00567 0.00567 2.03386 A1 1.98128 -0.00934 0.00000 -0.03410 -0.03458 1.94671 A2 1.98698 -0.01051 0.00000 -0.02934 -0.02968 1.95730 A3 1.96863 0.00699 0.00000 0.01322 0.01335 1.98198 A4 1.95721 -0.00771 0.00000 0.00527 0.00532 1.96253 A5 2.11793 0.01335 0.00000 0.03322 0.03337 2.15130 A6 1.51539 0.01403 0.00000 0.02554 0.02577 1.54115 A7 1.88505 0.00364 0.00000 0.01025 0.00959 1.89464 A8 1.74663 -0.01059 0.00000 -0.04149 -0.04160 1.70503 A9 1.75999 -0.00817 0.00000 -0.02988 -0.03020 1.72979 A10 1.76214 -0.00704 0.00000 -0.02745 -0.02752 1.73461 A11 2.34796 -0.00540 0.00000 -0.01892 -0.01925 2.32872 A12 0.67369 0.00102 0.00000 0.00634 0.00622 0.67991 A13 1.97931 -0.02593 0.00000 -0.02307 -0.02288 1.95643 A14 2.29437 0.01137 0.00000 -0.00203 -0.00228 2.29209 A15 1.67972 -0.02702 0.00000 -0.01539 -0.01521 1.66451 A16 1.67915 0.00121 0.00000 -0.01897 -0.01876 1.66039 A17 1.93782 0.01403 0.00000 0.01864 0.01889 1.95671 A18 1.92079 -0.00564 0.00000 0.00315 0.00290 1.92369 A19 1.91801 0.00413 0.00000 0.01419 0.01337 1.93138 A20 1.86801 -0.02400 0.00000 -0.04724 -0.04733 1.82068 A21 1.95155 0.01040 0.00000 0.03288 0.03196 1.98351 A22 1.93109 -0.00774 0.00000 0.01414 0.01217 1.94327 A23 1.94160 0.00604 0.00000 0.03774 0.03676 1.97837 A24 1.93809 -0.00529 0.00000 -0.02013 -0.02074 1.91735 A25 1.86963 0.00997 0.00000 0.02296 0.02285 1.89248 A26 1.86281 0.00611 0.00000 0.01682 0.01676 1.87957 A27 2.31902 -0.00682 0.00000 -0.03260 -0.03295 2.28606 A28 1.74217 -0.00403 0.00000 -0.01105 -0.01083 1.73134 A29 1.04987 0.00582 0.00000 -0.00067 -0.00112 1.04875 A30 2.22609 0.00355 0.00000 -0.00513 -0.00498 2.22111 A31 2.22383 -0.00439 0.00000 -0.00483 -0.00476 2.21907 A32 1.43084 0.00432 0.00000 -0.01302 -0.01316 1.41768 A33 0.90540 0.00781 0.00000 0.00547 0.00581 0.91122 A34 1.99296 -0.00447 0.00000 -0.01084 -0.01042 1.98254 A35 1.98573 -0.00634 0.00000 -0.01944 -0.01928 1.96644 A36 1.80383 0.00199 0.00000 0.01678 0.01620 1.82003 A37 1.78169 -0.00304 0.00000 0.00036 0.00064 1.78233 A38 1.78668 -0.00634 0.00000 -0.01573 -0.01566 1.77102 A39 1.76904 -0.00701 0.00000 -0.01432 -0.01457 1.75448 A40 2.35973 -0.00388 0.00000 -0.01991 -0.02022 2.33952 A41 0.64876 0.00071 0.00000 -0.01219 -0.01237 0.63638 A42 2.20786 -0.01294 0.00000 -0.01765 -0.01757 2.19029 A43 1.94440 0.01677 0.00000 0.02604 0.02587 1.97027 A44 2.12922 -0.00381 0.00000 -0.00904 -0.00896 2.12026 A45 1.94878 0.02267 0.00000 0.03047 0.03132 1.98009 A46 2.20499 -0.01607 0.00000 -0.02015 -0.02060 2.18438 A47 2.12788 -0.00652 0.00000 -0.01070 -0.01111 2.11676 D1 -3.11914 -0.00351 0.00000 0.01243 0.01167 -3.10747 D2 -0.95282 -0.01494 0.00000 -0.02600 -0.02529 -0.97811 D3 -2.08194 -0.00009 0.00000 0.00480 0.00465 -2.07730 D4 0.10501 -0.00226 0.00000 -0.00603 -0.00639 0.09861 D5 2.02797 0.00699 0.00000 0.03031 0.03038 2.05835 D6 -2.09045 -0.00349 0.00000 -0.00384 -0.00373 -2.09419 D7 -1.75041 0.00340 0.00000 0.00886 0.00863 -1.74178 D8 2.06834 -0.00429 0.00000 -0.02251 -0.02248 2.04586 D9 -2.02790 -0.00645 0.00000 -0.03334 -0.03352 -2.06142 D10 -0.10494 0.00280 0.00000 0.00299 0.00326 -0.10168 D11 2.05983 -0.00769 0.00000 -0.03116 -0.03086 2.02897 D12 2.39987 -0.00080 0.00000 -0.01845 -0.01850 2.38138 D13 -0.01256 0.00208 0.00000 -0.01516 -0.01527 -0.02783 D14 2.17439 -0.00008 0.00000 -0.02599 -0.02631 2.14808 D15 -2.18583 0.00917 0.00000 0.01034 0.01047 -2.17536 D16 -0.02107 -0.00132 0.00000 -0.02381 -0.02365 -0.04472 D17 0.31898 0.00557 0.00000 -0.01110 -0.01129 0.30769 D18 -0.32913 -0.00296 0.00000 -0.01668 -0.01681 -0.34594 D19 1.85782 -0.00512 0.00000 -0.02751 -0.02785 1.82997 D20 -2.50241 0.00413 0.00000 0.00882 0.00893 -2.49348 D21 -0.33765 -0.00636 0.00000 -0.02532 -0.02519 -0.36283 D22 0.00240 0.00053 0.00000 -0.01262 -0.01283 -0.01042 D23 -3.13812 -0.00106 0.00000 0.00279 0.00266 -3.13546 D24 -1.41192 -0.00469 0.00000 -0.00986 -0.00977 -1.42168 D25 1.42752 0.00139 0.00000 0.02711 0.02709 1.45461 D26 3.14146 -0.00405 0.00000 -0.00058 -0.00085 3.14061 D27 -2.71995 0.00135 0.00000 0.00490 0.00465 -2.71530 D28 0.95766 0.00010 0.00000 -0.00643 -0.00696 0.95070 D29 2.68386 -0.00353 0.00000 -0.01909 -0.01939 2.66447 D30 -0.75989 0.00255 0.00000 0.01788 0.01747 -0.74242 D31 0.95405 -0.00289 0.00000 -0.00980 -0.01047 0.94358 D32 1.37583 0.00251 0.00000 -0.00433 -0.00497 1.37086 D33 -0.97736 -0.00002 0.00000 -0.01544 -0.01556 -0.99293 D34 0.74884 -0.00365 0.00000 -0.02810 -0.02799 0.72085 D35 -2.69491 0.00243 0.00000 0.00887 0.00886 -2.68605 D36 -0.98097 -0.00301 0.00000 -0.01881 -0.01907 -1.00005 D37 -0.55919 0.00239 0.00000 -0.01334 -0.01358 -0.57277 D38 1.84308 0.01097 0.00000 -0.01221 -0.01230 1.83079 D39 -1.23644 0.01060 0.00000 -0.00036 -0.00094 -1.23738 D40 2.34980 -0.00117 0.00000 -0.03035 -0.03036 2.31944 D41 -0.72972 -0.00153 0.00000 -0.01849 -0.01900 -0.74872 D42 -0.07753 -0.00448 0.00000 -0.02825 -0.02811 -0.10565 D43 3.12613 -0.00485 0.00000 -0.01640 -0.01676 3.10937 D44 -2.20669 -0.00953 0.00000 -0.05429 -0.05439 -2.26108 D45 0.99697 -0.00990 0.00000 -0.04244 -0.04303 0.95394 D46 -1.01688 0.01122 0.00000 0.02893 0.02863 -0.98825 D47 -1.02405 0.01235 0.00000 0.02012 0.01994 -1.00410 D48 -3.13291 0.00537 0.00000 0.02188 0.02173 -3.11118 D49 1.08509 0.01079 0.00000 0.02225 0.02219 1.10728 D50 1.04825 0.00242 0.00000 -0.01004 -0.00923 1.03901 D51 -2.03414 0.00076 0.00000 -0.00245 -0.00190 -2.03604 D52 3.11811 0.00575 0.00000 -0.02383 -0.02446 3.09366 D53 0.03573 0.00409 0.00000 -0.01624 -0.01712 0.01861 D54 -0.99618 0.00788 0.00000 0.04739 0.04844 -0.94774 D55 2.20462 0.00622 0.00000 0.05498 0.05578 2.26040 D56 -0.01360 0.00133 0.00000 -0.01547 -0.01520 -0.02880 D57 3.07180 0.00247 0.00000 -0.02313 -0.02266 3.04914 D58 -3.09637 0.00141 0.00000 -0.00381 -0.00393 -3.10029 D59 -0.01096 0.00254 0.00000 -0.01146 -0.01140 -0.02236 Item Value Threshold Converged? Maximum Force 0.066288 0.000450 NO RMS Force 0.012273 0.000300 NO Maximum Displacement 0.103873 0.001800 NO RMS Displacement 0.024436 0.001200 NO Predicted change in Energy=-1.605119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134644 -0.571918 0.026495 2 6 0 2.002805 -0.164635 0.005316 3 6 0 1.211127 2.340285 0.004496 4 6 0 -0.628872 0.846875 0.003596 5 1 0 -0.444814 -1.163223 -0.857620 6 1 0 -0.447374 -1.113989 0.940465 7 1 0 -1.313506 0.972694 -0.887793 8 1 0 -1.306130 0.989283 0.897726 9 1 0 0.818650 3.374654 0.024614 10 1 0 2.387370 -1.204078 0.000582 11 6 0 2.436963 0.582354 1.200233 12 1 0 2.975791 0.168119 2.034303 13 6 0 1.972095 1.976997 1.202857 14 1 0 2.139578 2.620309 2.049297 15 1 0 2.304788 0.349773 -0.896889 16 1 0 1.737873 2.138670 -0.913180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.176009 0.000000 3 C 3.208194 2.627048 0.000000 4 C 1.502584 2.819376 2.369783 0.000000 5 H 1.107930 2.780770 3.969881 2.194554 0.000000 6 H 1.107692 2.789114 3.944448 2.180745 1.798761 7 H 2.147432 3.617884 3.006701 1.130986 2.306010 8 H 2.137468 3.616210 2.993267 1.130675 2.907987 9 H 4.060074 3.732179 1.106509 2.912976 4.792391 10 H 2.600164 1.108311 3.734445 3.647484 2.959637 11 C 3.053386 1.474555 2.454136 3.301705 3.947967 12 H 3.775414 2.274690 3.457233 4.192621 4.672926 13 C 3.509864 2.453902 1.465305 3.079031 4.466318 14 H 4.410683 3.457236 2.263106 3.872244 5.426267 15 H 2.766402 1.081565 2.443508 3.108753 3.138632 16 H 3.425871 2.493800 1.077144 2.847928 3.958499 6 7 8 9 10 6 H 0.000000 7 H 2.906365 0.000000 8 H 2.272232 1.785611 0.000000 9 H 4.752843 3.338860 3.311648 0.000000 10 H 2.987854 4.384522 4.388353 4.840067 0.000000 11 C 3.356257 4.310248 3.777280 3.434815 2.152431 12 H 3.815540 5.252052 4.505658 4.355912 2.522932 13 C 3.934066 4.021767 3.437360 2.161512 3.425953 14 H 4.676196 4.823372 3.982369 2.532435 4.345638 15 H 3.618406 3.671535 4.082688 3.493949 1.796309 16 H 4.334869 3.266659 3.723765 1.803354 3.525730 11 12 13 14 15 11 C 0.000000 12 H 1.075918 0.000000 13 C 1.470081 2.229517 0.000000 14 H 2.227691 2.590890 1.076272 0.000000 15 H 2.114116 3.012496 2.677214 3.723257 0.000000 16 H 2.716129 3.755418 2.135090 3.028137 1.876649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795019 -0.513260 -0.176938 2 6 0 -0.108726 -1.258715 0.568091 3 6 0 -0.776400 1.281197 0.501467 4 6 0 1.460357 0.951243 -0.208406 5 1 0 2.626860 -0.762741 0.511036 6 1 0 2.036044 -0.913666 -1.181211 7 1 0 2.220801 1.505375 0.419121 8 1 0 1.642958 1.322900 -1.260524 9 1 0 -1.006431 2.361388 0.433375 10 1 0 0.125368 -2.340838 0.618726 11 6 0 -1.217852 -0.973653 -0.360829 12 1 0 -1.694899 -1.692662 -1.003519 13 6 0 -1.571403 0.452479 -0.408652 14 1 0 -2.304843 0.823423 -1.103511 15 1 0 -0.330590 -0.877645 1.555688 16 1 0 -0.801236 0.938724 1.522414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611867 2.9685101 2.1390268 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1124936222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.466509390 A.U. after 14 cycles Convg = 0.7035D-08 -V/T = 2.0137 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014078193 0.040574767 -0.002796827 2 6 0.009687347 -0.048700403 0.043417201 3 6 -0.017650994 0.019232316 0.044080004 4 6 -0.022917109 -0.023315073 -0.003379075 5 1 0.018461450 0.006237933 0.003082523 6 1 0.020606142 0.004193822 -0.004116472 7 1 0.024895765 0.012472794 0.009195105 8 1 0.025857676 0.015391358 -0.010110491 9 1 -0.001440649 -0.011047958 -0.002085115 10 1 -0.002425785 0.009183364 -0.002087189 11 6 -0.042809916 0.067150786 -0.032071683 12 1 -0.001434758 -0.007307988 0.005671362 13 6 0.010156139 -0.078208852 -0.033510452 14 1 -0.004880708 0.005304472 0.005429669 15 1 -0.019329464 -0.002094616 -0.010386547 16 1 -0.010853329 -0.009066721 -0.010332013 ------------------------------------------------------------------- Cartesian Forces: Max 0.078208852 RMS 0.024376257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051836778 RMS 0.010100953 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02883 -0.00655 0.00018 0.00478 0.00734 Eigenvalues --- 0.00948 0.01045 0.01320 0.01476 0.01784 Eigenvalues --- 0.01955 0.01985 0.02667 0.02758 0.03196 Eigenvalues --- 0.03375 0.03783 0.03859 0.04139 0.05477 Eigenvalues --- 0.06503 0.07045 0.07386 0.09078 0.09668 Eigenvalues --- 0.10041 0.11761 0.14229 0.16952 0.20154 Eigenvalues --- 0.21355 0.22754 0.23063 0.23722 0.25578 Eigenvalues --- 0.26620 0.29171 0.29794 0.29937 0.30607 Eigenvalues --- 0.40065 0.40100 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R18 R6 1 0.52098 0.38559 0.37385 0.26895 0.21652 R5 R7 D55 A14 R20 1 0.18482 0.17027 0.14639 -0.12833 0.12596 RFO step: Lambda0=2.064739046D-02 Lambda=-6.71766835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.02489297 RMS(Int)= 0.00070905 Iteration 2 RMS(Cart)= 0.00058209 RMS(Int)= 0.00042061 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00042061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11206 -0.02567 0.00000 -0.04746 -0.04686 4.06520 R2 2.83947 -0.01796 0.00000 -0.04304 -0.04282 2.79665 R3 2.09368 -0.01096 0.00000 -0.00867 -0.00867 2.08501 R4 2.09323 -0.01126 0.00000 -0.00903 -0.00903 2.08421 R5 4.91360 -0.00366 0.00000 -0.02092 -0.02080 4.89280 R6 5.22774 -0.01794 0.00000 -0.08113 -0.08108 5.14666 R7 5.32785 0.00038 0.00000 0.02014 0.01922 5.34707 R8 2.09441 -0.01119 0.00000 -0.00864 -0.00875 2.08565 R9 2.78650 -0.02704 0.00000 -0.03424 -0.03454 2.75196 R10 2.04386 0.01412 0.00000 0.00836 0.00830 2.05216 R11 4.47824 -0.02289 0.00000 0.15570 0.15522 4.63346 R12 2.09100 -0.00410 0.00000 -0.01084 -0.01077 2.08023 R13 2.76903 -0.02012 0.00000 -0.04282 -0.04214 2.72688 R14 2.03551 0.00962 0.00000 0.00489 0.00531 2.04082 R15 2.13725 -0.02093 0.00000 -0.01943 -0.01943 2.11783 R16 2.13667 -0.02154 0.00000 -0.01953 -0.01953 2.11713 R17 5.50473 -0.01028 0.00000 0.13575 0.13580 5.64053 R18 5.38180 -0.01017 0.00000 0.07728 0.07730 5.45910 R19 2.03319 0.00649 0.00000 0.00481 0.00481 2.03800 R20 2.77805 -0.05184 0.00000 -0.03164 -0.03121 2.74684 R21 2.03386 0.00668 0.00000 0.00533 0.00533 2.03919 A1 1.94671 -0.00901 0.00000 -0.03846 -0.03893 1.90777 A2 1.95730 -0.00984 0.00000 -0.03389 -0.03435 1.92295 A3 1.98198 0.00572 0.00000 0.01188 0.01203 1.99402 A4 1.96253 -0.00548 0.00000 0.00778 0.00781 1.97035 A5 2.15130 0.01231 0.00000 0.03944 0.03962 2.19092 A6 1.54115 0.01255 0.00000 0.02865 0.02885 1.57001 A7 1.89464 0.00301 0.00000 0.01089 0.01011 1.90475 A8 1.70503 -0.00977 0.00000 -0.04607 -0.04616 1.65888 A9 1.72979 -0.00793 0.00000 -0.03446 -0.03480 1.69499 A10 1.73461 -0.00727 0.00000 -0.03283 -0.03292 1.70169 A11 2.32872 -0.00542 0.00000 -0.02185 -0.02223 2.30648 A12 0.67991 0.00112 0.00000 0.00891 0.00881 0.68873 A13 1.95643 -0.02189 0.00000 -0.02092 -0.02071 1.93572 A14 2.29209 0.00963 0.00000 -0.00001 -0.00031 2.29178 A15 1.66451 -0.02264 0.00000 -0.01286 -0.01263 1.65188 A16 1.66039 0.00075 0.00000 -0.02211 -0.02192 1.63847 A17 1.95671 0.01191 0.00000 0.01650 0.01669 1.97340 A18 1.92369 -0.00449 0.00000 0.00325 0.00306 1.92675 A19 1.93138 0.00292 0.00000 0.01370 0.01292 1.94431 A20 1.82068 -0.02005 0.00000 -0.04594 -0.04591 1.77477 A21 1.98351 0.00859 0.00000 0.02930 0.02820 2.01171 A22 1.94327 -0.00649 0.00000 0.01361 0.01172 1.95498 A23 1.97837 0.00522 0.00000 0.03508 0.03399 2.01236 A24 1.91735 -0.00489 0.00000 -0.02448 -0.02504 1.89231 A25 1.89248 0.00874 0.00000 0.02519 0.02495 1.91743 A26 1.87957 0.00581 0.00000 0.02015 0.01997 1.89954 A27 2.28606 -0.00610 0.00000 -0.03611 -0.03645 2.24961 A28 1.73134 -0.00346 0.00000 -0.01466 -0.01441 1.71694 A29 1.04875 0.00529 0.00000 0.00092 0.00052 1.04927 A30 2.22111 0.00276 0.00000 -0.00788 -0.00762 2.21349 A31 2.21907 -0.00368 0.00000 -0.00522 -0.00513 2.21394 A32 1.41768 0.00413 0.00000 -0.01047 -0.01059 1.40709 A33 0.91122 0.00724 0.00000 0.00695 0.00734 0.91856 A34 1.98254 -0.00402 0.00000 -0.01238 -0.01197 1.97057 A35 1.96644 -0.00620 0.00000 -0.02270 -0.02251 1.94394 A36 1.82003 0.00192 0.00000 0.01960 0.01882 1.83885 A37 1.78233 -0.00285 0.00000 -0.00123 -0.00096 1.78137 A38 1.77102 -0.00593 0.00000 -0.01785 -0.01772 1.75330 A39 1.75448 -0.00689 0.00000 -0.01843 -0.01864 1.73584 A40 2.33952 -0.00414 0.00000 -0.02330 -0.02362 2.31590 A41 0.63638 0.00065 0.00000 -0.01116 -0.01138 0.62500 A42 2.19029 -0.01088 0.00000 -0.01654 -0.01645 2.17383 A43 1.97027 0.01389 0.00000 0.02378 0.02355 1.99382 A44 2.12026 -0.00299 0.00000 -0.00813 -0.00805 2.11221 A45 1.98009 0.01914 0.00000 0.02905 0.02977 2.00986 A46 2.18438 -0.01376 0.00000 -0.01963 -0.02002 2.16437 A47 2.11676 -0.00531 0.00000 -0.00986 -0.01020 2.10657 D1 -3.10747 -0.00325 0.00000 0.01314 0.01223 -3.09524 D2 -0.97811 -0.01297 0.00000 -0.02507 -0.02416 -1.00227 D3 -2.07730 -0.00001 0.00000 0.00496 0.00484 -2.07246 D4 0.09861 -0.00239 0.00000 -0.00967 -0.01013 0.08848 D5 2.05835 0.00690 0.00000 0.03505 0.03521 2.09356 D6 -2.09419 -0.00272 0.00000 -0.00324 -0.00310 -2.09728 D7 -1.74178 0.00313 0.00000 0.00888 0.00863 -1.73315 D8 2.04586 -0.00418 0.00000 -0.02529 -0.02520 2.02066 D9 -2.06142 -0.00656 0.00000 -0.03992 -0.04017 -2.10158 D10 -0.10168 0.00273 0.00000 0.00480 0.00517 -0.09651 D11 2.02897 -0.00689 0.00000 -0.03350 -0.03313 1.99583 D12 2.38138 -0.00104 0.00000 -0.02137 -0.02141 2.35996 D13 -0.02783 0.00151 0.00000 -0.01787 -0.01800 -0.04583 D14 2.14808 -0.00086 0.00000 -0.03250 -0.03297 2.11512 D15 -2.17536 0.00842 0.00000 0.01222 0.01237 -2.16299 D16 -0.04472 -0.00120 0.00000 -0.02608 -0.02593 -0.07065 D17 0.30769 0.00466 0.00000 -0.01396 -0.01421 0.29348 D18 -0.34594 -0.00295 0.00000 -0.01966 -0.01980 -0.36574 D19 1.82997 -0.00532 0.00000 -0.03429 -0.03477 1.79520 D20 -2.49348 0.00396 0.00000 0.01043 0.01057 -2.48291 D21 -0.36283 -0.00566 0.00000 -0.02787 -0.02773 -0.39057 D22 -0.01042 0.00020 0.00000 -0.01574 -0.01601 -0.02644 D23 -3.13546 -0.00111 0.00000 0.00271 0.00262 -3.13284 D24 -1.42168 -0.00418 0.00000 -0.00956 -0.00944 -1.43113 D25 1.45461 0.00177 0.00000 0.03007 0.03002 1.48463 D26 3.14061 -0.00356 0.00000 -0.00052 -0.00079 3.13982 D27 -2.71530 0.00093 0.00000 0.00427 0.00400 -2.71129 D28 0.95070 -0.00047 0.00000 -0.00769 -0.00811 0.94259 D29 2.66447 -0.00354 0.00000 -0.01996 -0.02016 2.64431 D30 -0.74242 0.00242 0.00000 0.01968 0.01930 -0.72313 D31 0.94358 -0.00292 0.00000 -0.01092 -0.01151 0.93206 D32 1.37086 0.00158 0.00000 -0.00613 -0.00672 1.36414 D33 -0.99293 -0.00051 0.00000 -0.01685 -0.01691 -1.00984 D34 0.72085 -0.00358 0.00000 -0.02912 -0.02897 0.69188 D35 -2.68605 0.00237 0.00000 0.01052 0.01049 -2.67556 D36 -1.00005 -0.00296 0.00000 -0.02008 -0.02032 -1.02037 D37 -0.57277 0.00153 0.00000 -0.01529 -0.01552 -0.58829 D38 1.83079 0.00860 0.00000 -0.01424 -0.01421 1.81657 D39 -1.23738 0.00824 0.00000 -0.00027 -0.00066 -1.23804 D40 2.31944 -0.00121 0.00000 -0.03015 -0.03018 2.28926 D41 -0.74872 -0.00158 0.00000 -0.01618 -0.01662 -0.76535 D42 -0.10565 -0.00397 0.00000 -0.03085 -0.03073 -0.13637 D43 3.10937 -0.00433 0.00000 -0.01688 -0.01717 3.09220 D44 -2.26108 -0.00888 0.00000 -0.05706 -0.05714 -2.31821 D45 0.95394 -0.00924 0.00000 -0.04309 -0.04358 0.91036 D46 -0.98825 0.00934 0.00000 0.02778 0.02737 -0.96088 D47 -1.00410 0.01016 0.00000 0.01784 0.01771 -0.98640 D48 -3.11118 0.00443 0.00000 0.02180 0.02154 -3.08964 D49 1.10728 0.00924 0.00000 0.02144 0.02143 1.12871 D50 1.03901 0.00253 0.00000 -0.00785 -0.00719 1.03182 D51 -2.03604 0.00127 0.00000 -0.00015 0.00032 -2.03572 D52 3.09366 0.00462 0.00000 -0.02348 -0.02407 3.06959 D53 0.01861 0.00336 0.00000 -0.01578 -0.01655 0.00206 D54 -0.94774 0.00787 0.00000 0.05375 0.05471 -0.89303 D55 2.26040 0.00662 0.00000 0.06144 0.06223 2.32263 D56 -0.02880 0.00125 0.00000 -0.01744 -0.01714 -0.04594 D57 3.04914 0.00204 0.00000 -0.02530 -0.02488 3.02426 D58 -3.10029 0.00132 0.00000 -0.00362 -0.00365 -3.10395 D59 -0.02236 0.00211 0.00000 -0.01148 -0.01139 -0.03375 Item Value Threshold Converged? Maximum Force 0.051837 0.000450 NO RMS Force 0.010101 0.000300 NO Maximum Displacement 0.099519 0.001800 NO RMS Displacement 0.024958 0.001200 NO Predicted change in Energy=-1.386022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120967 -0.554730 0.039436 2 6 0 1.996496 -0.176602 0.006629 3 6 0 1.247423 2.381567 0.006641 4 6 0 -0.648961 0.827333 0.003443 5 1 0 -0.395685 -1.167703 -0.835868 6 1 0 -0.396612 -1.095469 0.960330 7 1 0 -1.317306 0.956520 -0.886842 8 1 0 -1.308489 0.985916 0.895090 9 1 0 0.850619 3.407907 0.037520 10 1 0 2.383539 -1.210168 -0.000518 11 6 0 2.407838 0.578609 1.181870 12 1 0 2.923128 0.157058 2.030314 13 6 0 1.966068 1.963413 1.186030 14 1 0 2.118774 2.587759 2.052817 15 1 0 2.270912 0.336613 -0.910219 16 1 0 1.734923 2.164145 -0.932175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151211 0.000000 3 C 3.239661 2.665584 0.000000 4 C 1.479922 2.829547 2.451923 0.000000 5 H 1.103342 2.722979 4.000868 2.179165 0.000000 6 H 1.102916 2.735111 3.962594 2.162517 1.797649 7 H 2.138479 3.614352 3.067068 1.120706 2.316097 8 H 2.125074 3.614379 3.044646 1.120339 2.909897 9 H 4.080009 3.763335 1.100810 2.984839 4.822063 10 H 2.589159 1.103681 3.767143 3.653420 2.902361 11 C 2.997410 1.456276 2.445073 3.285510 3.870480 12 H 3.706313 2.250617 3.442626 4.161405 4.580885 13 C 3.465752 2.443681 1.443004 3.086676 4.412464 14 H 4.352629 3.441443 2.233518 3.867737 5.363814 15 H 2.723494 1.085957 2.463736 3.098587 3.062554 16 H 3.432294 2.535522 1.079956 2.888832 3.956006 6 7 8 9 10 6 H 0.000000 7 H 2.910391 0.000000 8 H 2.273310 1.782197 0.000000 9 H 4.763146 3.400536 3.356071 0.000000 10 H 2.943743 4.379081 4.388162 4.865995 0.000000 11 C 3.273616 4.277743 3.749563 3.426280 2.144377 12 H 3.705991 5.208668 4.458959 4.339878 2.506939 13 C 3.871686 4.011381 3.429704 2.156355 3.413765 14 H 4.592044 4.807201 3.956307 2.518388 4.325567 15 H 3.558862 3.641447 4.061138 3.514013 1.797991 16 H 4.330139 3.282761 3.740251 1.808106 3.560151 11 12 13 14 15 11 C 0.000000 12 H 1.078465 0.000000 13 C 1.453567 2.211717 0.000000 14 H 2.208798 2.560429 1.079095 0.000000 15 H 2.110485 3.017344 2.670892 3.724297 0.000000 16 H 2.726890 3.770487 2.140214 3.039238 1.904637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783076 -0.467674 -0.167583 2 6 0 -0.073890 -1.266874 0.567718 3 6 0 -0.863110 1.278276 0.499324 4 6 0 1.464529 0.976934 -0.210054 5 1 0 2.595809 -0.732165 0.530180 6 1 0 2.010075 -0.886391 -1.162355 7 1 0 2.191364 1.545942 0.425495 8 1 0 1.625394 1.352288 -1.253315 9 1 0 -1.113531 2.346648 0.411844 10 1 0 0.180856 -2.338994 0.629159 11 6 0 -1.161978 -0.991194 -0.360076 12 1 0 -1.598383 -1.719740 -1.024798 13 6 0 -1.561973 0.405265 -0.412655 14 1 0 -2.282391 0.744909 -1.140726 15 1 0 -0.286334 -0.871110 1.556425 16 1 0 -0.842777 0.950210 1.528043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519028 2.9895974 2.1492864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9616207182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.480217715 A.U. after 14 cycles Convg = 0.7276D-08 -V/T = 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012892611 0.034028491 -0.003114661 2 6 0.007971465 -0.039949249 0.033966151 3 6 -0.013676612 0.015641035 0.035236561 4 6 -0.022045540 -0.022776830 -0.003001055 5 1 0.016435476 0.005438418 0.001422208 6 1 0.018766237 0.003138628 -0.002710744 7 1 0.021711911 0.012183766 0.005540157 8 1 0.022414421 0.015289930 -0.006781403 9 1 -0.001271402 -0.007997088 -0.001470228 10 1 -0.002323157 0.006555075 -0.001479302 11 6 -0.031730266 0.054543633 -0.025387033 12 1 -0.002539220 -0.006114849 0.004836936 13 6 0.009393908 -0.061605146 -0.026919978 14 1 -0.005138196 0.003824946 0.004585494 15 1 -0.019435329 -0.003336319 -0.007252925 16 1 -0.011426306 -0.008864442 -0.007470179 ------------------------------------------------------------------- Cartesian Forces: Max 0.061605146 RMS 0.019961628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040192158 RMS 0.008214090 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02943 -0.00468 0.00018 0.00477 0.00733 Eigenvalues --- 0.00950 0.01044 0.01318 0.01470 0.01776 Eigenvalues --- 0.01960 0.01984 0.02657 0.02763 0.03195 Eigenvalues --- 0.03364 0.03756 0.03852 0.04132 0.05482 Eigenvalues --- 0.06480 0.07016 0.07358 0.09057 0.09649 Eigenvalues --- 0.09984 0.11678 0.14199 0.16932 0.20142 Eigenvalues --- 0.21342 0.22754 0.23105 0.23796 0.25560 Eigenvalues --- 0.26599 0.29171 0.29752 0.29929 0.30566 Eigenvalues --- 0.40065 0.40101 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R18 R6 1 0.51520 0.39183 0.37224 0.26158 0.21728 R5 R7 D55 A14 R20 1 0.18445 0.17510 0.15120 -0.13109 0.12724 RFO step: Lambda0=1.567234467D-02 Lambda=-5.32917179D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.02467590 RMS(Int)= 0.00070285 Iteration 2 RMS(Cart)= 0.00058260 RMS(Int)= 0.00040646 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00040646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06520 -0.02178 0.00000 -0.05352 -0.05294 4.01226 R2 2.79665 -0.01349 0.00000 -0.03552 -0.03522 2.76143 R3 2.08501 -0.00824 0.00000 -0.00681 -0.00681 2.07820 R4 2.08421 -0.00849 0.00000 -0.00728 -0.00728 2.07693 R5 4.89280 -0.00355 0.00000 -0.03025 -0.03007 4.86273 R6 5.14666 -0.01685 0.00000 -0.09329 -0.09329 5.05337 R7 5.34707 0.00057 0.00000 0.01787 0.01697 5.36404 R8 2.08565 -0.00834 0.00000 -0.00681 -0.00695 2.07870 R9 2.75196 -0.02009 0.00000 -0.02716 -0.02744 2.72452 R10 2.05216 0.01053 0.00000 0.00594 0.00592 2.05808 R11 4.63346 -0.01883 0.00000 0.15351 0.15309 4.78655 R12 2.08023 -0.00274 0.00000 -0.00850 -0.00843 2.07180 R13 2.72688 -0.01418 0.00000 -0.03408 -0.03352 2.69336 R14 2.04082 0.00742 0.00000 0.00364 0.00408 2.04490 R15 2.11783 -0.01595 0.00000 -0.01554 -0.01554 2.10229 R16 2.11713 -0.01643 0.00000 -0.01562 -0.01562 2.10152 R17 5.64053 -0.00813 0.00000 0.13761 0.13766 5.77819 R18 5.45910 -0.00960 0.00000 0.06887 0.06891 5.52801 R19 2.03800 0.00498 0.00000 0.00417 0.00417 2.04218 R20 2.74684 -0.04019 0.00000 -0.02260 -0.02228 2.72456 R21 2.03919 0.00517 0.00000 0.00476 0.00476 2.04395 A1 1.90777 -0.00836 0.00000 -0.04042 -0.04079 1.86698 A2 1.92295 -0.00899 0.00000 -0.03555 -0.03602 1.88692 A3 1.99402 0.00459 0.00000 0.01054 0.01072 2.00473 A4 1.97035 -0.00366 0.00000 0.00914 0.00915 1.97950 A5 2.19092 0.01097 0.00000 0.04186 0.04202 2.23294 A6 1.57001 0.01086 0.00000 0.02890 0.02904 1.59905 A7 1.90475 0.00240 0.00000 0.01072 0.00992 1.91467 A8 1.65888 -0.00875 0.00000 -0.04793 -0.04797 1.61091 A9 1.69499 -0.00744 0.00000 -0.03707 -0.03735 1.65763 A10 1.70169 -0.00710 0.00000 -0.03454 -0.03461 1.66709 A11 2.30648 -0.00523 0.00000 -0.02247 -0.02286 2.28362 A12 0.68873 0.00116 0.00000 0.01058 0.01051 0.69924 A13 1.93572 -0.01792 0.00000 -0.01714 -0.01690 1.91882 A14 2.29178 0.00788 0.00000 -0.00158 -0.00191 2.28987 A15 1.65188 -0.01843 0.00000 -0.00888 -0.00862 1.64326 A16 1.63847 0.00032 0.00000 -0.02517 -0.02501 1.61347 A17 1.97340 0.00987 0.00000 0.01524 0.01537 1.98877 A18 1.92675 -0.00341 0.00000 0.00409 0.00386 1.93061 A19 1.94431 0.00192 0.00000 0.01382 0.01314 1.95745 A20 1.77477 -0.01618 0.00000 -0.04255 -0.04247 1.73230 A21 2.01171 0.00680 0.00000 0.02500 0.02383 2.03554 A22 1.95498 -0.00525 0.00000 0.01287 0.01113 1.96612 A23 2.01236 0.00423 0.00000 0.03131 0.03019 2.04254 A24 1.89231 -0.00446 0.00000 -0.02710 -0.02758 1.86472 A25 1.91743 0.00742 0.00000 0.02552 0.02514 1.94258 A26 1.89954 0.00534 0.00000 0.02217 0.02189 1.92143 A27 2.24961 -0.00538 0.00000 -0.03814 -0.03843 2.21118 A28 1.71694 -0.00299 0.00000 -0.01643 -0.01615 1.70079 A29 1.04927 0.00455 0.00000 0.00069 0.00033 1.04960 A30 2.21349 0.00204 0.00000 -0.01053 -0.01021 2.20329 A31 2.21394 -0.00299 0.00000 -0.00503 -0.00495 2.20898 A32 1.40709 0.00369 0.00000 -0.00999 -0.01010 1.39699 A33 0.91856 0.00636 0.00000 0.00698 0.00739 0.92594 A34 1.97057 -0.00354 0.00000 -0.01362 -0.01324 1.95733 A35 1.94394 -0.00584 0.00000 -0.02543 -0.02519 1.91875 A36 1.83885 0.00180 0.00000 0.02182 0.02087 1.85972 A37 1.78137 -0.00259 0.00000 -0.00226 -0.00201 1.77936 A38 1.75330 -0.00538 0.00000 -0.01974 -0.01956 1.73374 A39 1.73584 -0.00653 0.00000 -0.02200 -0.02217 1.71367 A40 2.31590 -0.00417 0.00000 -0.02646 -0.02678 2.28912 A41 0.62500 0.00060 0.00000 -0.01061 -0.01084 0.61417 A42 2.17383 -0.00892 0.00000 -0.01540 -0.01531 2.15852 A43 1.99382 0.01124 0.00000 0.02148 0.02126 2.01508 A44 2.11221 -0.00230 0.00000 -0.00726 -0.00719 2.10502 A45 2.00986 0.01569 0.00000 0.02713 0.02772 2.03758 A46 2.16437 -0.01142 0.00000 -0.01851 -0.01884 2.14553 A47 2.10657 -0.00421 0.00000 -0.00907 -0.00935 2.09722 D1 -3.09524 -0.00305 0.00000 0.01252 0.01160 -3.08364 D2 -1.00227 -0.01086 0.00000 -0.02147 -0.02051 -1.02278 D3 -2.07246 0.00010 0.00000 0.00469 0.00463 -2.06783 D4 0.08848 -0.00246 0.00000 -0.01365 -0.01415 0.07433 D5 2.09356 0.00669 0.00000 0.03862 0.03886 2.13242 D6 -2.09728 -0.00199 0.00000 -0.00307 -0.00288 -2.10016 D7 -1.73315 0.00283 0.00000 0.00839 0.00813 -1.72502 D8 2.02066 -0.00394 0.00000 -0.02677 -0.02664 1.99402 D9 -2.10158 -0.00651 0.00000 -0.04511 -0.04542 -2.14701 D10 -0.09651 0.00264 0.00000 0.00716 0.00759 -0.08892 D11 1.99583 -0.00604 0.00000 -0.03453 -0.03414 1.96169 D12 2.35996 -0.00122 0.00000 -0.02307 -0.02313 2.33683 D13 -0.04583 0.00104 0.00000 -0.02062 -0.02076 -0.06658 D14 2.11512 -0.00152 0.00000 -0.03895 -0.03954 2.07558 D15 -2.16299 0.00763 0.00000 0.01332 0.01347 -2.14952 D16 -0.07065 -0.00106 0.00000 -0.02838 -0.02826 -0.09892 D17 0.29348 0.00377 0.00000 -0.01692 -0.01725 0.27623 D18 -0.36574 -0.00285 0.00000 -0.02226 -0.02236 -0.38810 D19 1.79520 -0.00541 0.00000 -0.04060 -0.04114 1.75406 D20 -2.48291 0.00374 0.00000 0.01167 0.01187 -2.47103 D21 -0.39057 -0.00495 0.00000 -0.03002 -0.02986 -0.42043 D22 -0.02644 -0.00013 0.00000 -0.01856 -0.01885 -0.04529 D23 -3.13284 -0.00110 0.00000 0.00260 0.00254 -3.13030 D24 -1.43113 -0.00373 0.00000 -0.01009 -0.00996 -1.44109 D25 1.48463 0.00209 0.00000 0.03386 0.03376 1.51839 D26 3.13982 -0.00307 0.00000 -0.00058 -0.00085 3.13896 D27 -2.71129 0.00062 0.00000 0.00396 0.00367 -2.70763 D28 0.94259 -0.00085 0.00000 -0.00927 -0.00958 0.93302 D29 2.64431 -0.00348 0.00000 -0.02197 -0.02208 2.62223 D30 -0.72313 0.00234 0.00000 0.02199 0.02164 -0.70148 D31 0.93206 -0.00282 0.00000 -0.01246 -0.01297 0.91909 D32 1.36414 0.00087 0.00000 -0.00792 -0.00845 1.35569 D33 -1.00984 -0.00087 0.00000 -0.01939 -0.01939 -1.02923 D34 0.69188 -0.00350 0.00000 -0.03209 -0.03189 0.65998 D35 -2.67556 0.00231 0.00000 0.01187 0.01183 -2.66373 D36 -1.02037 -0.00284 0.00000 -0.02257 -0.02279 -1.04315 D37 -0.58829 0.00084 0.00000 -0.01804 -0.01826 -0.60656 D38 1.81657 0.00655 0.00000 -0.01608 -0.01597 1.80061 D39 -1.23804 0.00630 0.00000 -0.00049 -0.00072 -1.23876 D40 2.28926 -0.00124 0.00000 -0.02979 -0.02982 2.25944 D41 -0.76535 -0.00149 0.00000 -0.01420 -0.01458 -0.77992 D42 -0.13637 -0.00345 0.00000 -0.03058 -0.03044 -0.16682 D43 3.09220 -0.00370 0.00000 -0.01499 -0.01520 3.07700 D44 -2.31821 -0.00808 0.00000 -0.05887 -0.05893 -2.37714 D45 0.91036 -0.00833 0.00000 -0.04329 -0.04368 0.86668 D46 -0.96088 0.00756 0.00000 0.02697 0.02648 -0.93439 D47 -0.98640 0.00816 0.00000 0.01621 0.01611 -0.97029 D48 -3.08964 0.00362 0.00000 0.02266 0.02233 -3.06732 D49 1.12871 0.00773 0.00000 0.02151 0.02156 1.15027 D50 1.03182 0.00248 0.00000 -0.00637 -0.00586 1.02596 D51 -2.03572 0.00161 0.00000 0.00088 0.00127 -2.03444 D52 3.06959 0.00373 0.00000 -0.02218 -0.02271 3.04688 D53 0.00206 0.00287 0.00000 -0.01494 -0.01558 -0.01353 D54 -0.89303 0.00757 0.00000 0.05887 0.05969 -0.83333 D55 2.32263 0.00671 0.00000 0.06611 0.06683 2.38945 D56 -0.04594 0.00112 0.00000 -0.01870 -0.01839 -0.06434 D57 3.02426 0.00159 0.00000 -0.02619 -0.02581 2.99844 D58 -3.10395 0.00129 0.00000 -0.00320 -0.00315 -3.10709 D59 -0.03375 0.00175 0.00000 -0.01069 -0.01057 -0.04431 Item Value Threshold Converged? Maximum Force 0.040192 0.000450 NO RMS Force 0.008214 0.000300 NO Maximum Displacement 0.101568 0.001800 NO RMS Displacement 0.024738 0.001200 NO Predicted change in Energy=-1.162223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105855 -0.539306 0.051561 2 6 0 1.987794 -0.189027 0.007882 3 6 0 1.282323 2.421604 0.009700 4 6 0 -0.669939 0.807796 0.001729 5 1 0 -0.343530 -1.172481 -0.815632 6 1 0 -0.342865 -1.078024 0.979760 7 1 0 -1.320372 0.940804 -0.890943 8 1 0 -1.312772 0.985902 0.891535 9 1 0 0.882514 3.441576 0.051983 10 1 0 2.375601 -1.218355 -0.001867 11 6 0 2.382883 0.574274 1.165438 12 1 0 2.875147 0.145350 2.026574 13 6 0 1.962085 1.953263 1.171580 14 1 0 2.099860 2.559555 2.056631 15 1 0 2.230934 0.321197 -0.923069 16 1 0 1.727892 2.188043 -0.948366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.123198 0.000000 3 C 3.270440 2.704272 0.000000 4 C 1.461286 2.838528 2.532936 0.000000 5 H 1.099738 2.660908 4.030138 2.167053 0.000000 6 H 1.099065 2.677095 3.978649 2.149382 1.797875 7 H 2.134031 3.609483 3.126970 1.112482 2.329349 8 H 2.118599 3.613175 3.094089 1.112074 2.917613 9 H 4.101742 3.795374 1.096347 3.057684 4.852366 10 H 2.573245 1.100003 3.800618 3.657953 2.838661 11 C 2.945267 1.441756 2.441228 3.275435 3.795935 12 H 3.640852 2.230319 3.433104 4.135997 4.491625 13 C 3.426911 2.438085 1.425267 3.099709 4.362929 14 H 4.299816 3.429961 2.208467 3.868212 5.305482 15 H 2.674126 1.089089 2.486289 3.083358 2.978335 16 H 3.435246 2.575349 1.082115 2.925296 3.949877 6 7 8 9 10 6 H 0.000000 7 H 2.920739 0.000000 8 H 2.282169 1.783064 0.000000 9 H 4.773794 3.463477 3.399185 0.000000 10 H 2.893673 4.371801 4.388737 4.893584 0.000000 11 C 3.192847 4.251722 3.728582 3.422325 2.139199 12 H 3.598342 5.171753 4.419673 4.328360 2.494756 13 C 3.812911 4.006694 3.426208 2.152684 3.406924 14 H 4.512044 4.796512 3.934449 2.505695 4.311155 15 H 3.493282 3.605096 4.036393 3.536344 1.799934 16 H 4.321215 3.294057 3.751801 1.812928 3.594292 11 12 13 14 15 11 C 0.000000 12 H 1.080673 0.000000 13 C 1.441776 2.198465 0.000000 14 H 2.194463 2.535816 1.081614 0.000000 15 H 2.109266 3.024290 2.668984 3.729081 0.000000 16 H 2.738875 3.786695 2.145726 3.050638 1.933599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770939 -0.421490 -0.160180 2 6 0 -0.032971 -1.272984 0.567030 3 6 0 -0.949929 1.270103 0.496452 4 6 0 1.467612 1.007025 -0.212101 5 1 0 2.565450 -0.700057 0.547334 6 1 0 1.982354 -0.859231 -1.145893 7 1 0 2.159913 1.590915 0.433972 8 1 0 1.602910 1.388866 -1.247766 9 1 0 -1.224327 2.326214 0.390089 10 1 0 0.246359 -2.334545 0.638236 11 6 0 -1.107886 -1.011423 -0.357526 12 1 0 -1.502681 -1.749017 -1.041593 13 6 0 -1.556498 0.357577 -0.415006 14 1 0 -2.263891 0.666292 -1.172752 15 1 0 -0.232356 -0.861780 1.555601 16 1 0 -0.881333 0.959489 1.530757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416277 3.0030966 2.1543431 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6185540359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.491715758 A.U. after 14 cycles Convg = 0.7289D-08 -V/T = 2.0125 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011051507 0.027816276 -0.003209822 2 6 0.006832006 -0.031833034 0.025821387 3 6 -0.010305954 0.012593722 0.027572443 4 6 -0.020755512 -0.022162605 -0.002484490 5 1 0.014401002 0.004767774 0.000256047 6 1 0.016731592 0.002446837 -0.001722645 7 1 0.018910219 0.011698795 0.002792099 8 1 0.019389985 0.014828967 -0.004305073 9 1 -0.000988162 -0.005517756 -0.000963813 10 1 -0.002300046 0.004463917 -0.000917676 11 6 -0.022613595 0.043640351 -0.019824076 12 1 -0.003275926 -0.004972872 0.004052334 13 6 0.008375803 -0.047742844 -0.021204540 14 1 -0.005191452 0.002587359 0.003760956 15 1 -0.018730870 -0.004159269 -0.004618136 16 1 -0.011530596 -0.008455619 -0.005004996 ------------------------------------------------------------------- Cartesian Forces: Max 0.047742844 RMS 0.016206327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030682278 RMS 0.006609904 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02939 -0.00267 0.00018 0.00478 0.00732 Eigenvalues --- 0.00954 0.01049 0.01315 0.01460 0.01767 Eigenvalues --- 0.01953 0.01998 0.02645 0.02761 0.03201 Eigenvalues --- 0.03348 0.03720 0.03844 0.04122 0.05480 Eigenvalues --- 0.06448 0.06974 0.07313 0.09030 0.09617 Eigenvalues --- 0.09917 0.11509 0.14161 0.16901 0.20126 Eigenvalues --- 0.21307 0.22754 0.23067 0.23812 0.25535 Eigenvalues --- 0.26553 0.29170 0.29676 0.29917 0.30514 Eigenvalues --- 0.40064 0.40101 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R18 R6 1 0.50392 0.40542 0.36619 0.25237 0.22475 R5 R7 D55 A14 D54 1 0.18944 0.18049 0.15361 -0.13453 0.12962 RFO step: Lambda0=1.145348714D-02 Lambda=-4.22931150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02442944 RMS(Int)= 0.00068948 Iteration 2 RMS(Cart)= 0.00057836 RMS(Int)= 0.00038769 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00038769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01226 -0.01796 0.00000 -0.05628 -0.05572 3.95654 R2 2.76143 -0.00990 0.00000 -0.02933 -0.02900 2.73243 R3 2.07820 -0.00606 0.00000 -0.00520 -0.00520 2.07300 R4 2.07693 -0.00626 0.00000 -0.00575 -0.00575 2.07119 R5 4.86273 -0.00330 0.00000 -0.03823 -0.03803 4.82470 R6 5.05337 -0.01536 0.00000 -0.10331 -0.10337 4.95000 R7 5.36404 0.00054 0.00000 0.01294 0.01211 5.37615 R8 2.07870 -0.00605 0.00000 -0.00538 -0.00553 2.07318 R9 2.72452 -0.01457 0.00000 -0.02162 -0.02187 2.70265 R10 2.05808 0.00749 0.00000 0.00342 0.00346 2.06154 R11 4.78655 -0.01525 0.00000 0.15127 0.15091 4.93747 R12 2.07180 -0.00171 0.00000 -0.00647 -0.00641 2.06539 R13 2.69336 -0.00973 0.00000 -0.02723 -0.02676 2.66661 R14 2.04490 0.00557 0.00000 0.00261 0.00307 2.04797 R15 2.10229 -0.01190 0.00000 -0.01234 -0.01234 2.08995 R16 2.10152 -0.01228 0.00000 -0.01247 -0.01247 2.08904 R17 5.77819 -0.00628 0.00000 0.14042 0.14046 5.91865 R18 5.52801 -0.00895 0.00000 0.06176 0.06179 5.58980 R19 2.04218 0.00371 0.00000 0.00349 0.00349 2.04567 R20 2.72456 -0.03068 0.00000 -0.01590 -0.01567 2.70889 R21 2.04395 0.00387 0.00000 0.00409 0.00409 2.04804 A1 1.86698 -0.00749 0.00000 -0.04076 -0.04101 1.82598 A2 1.88692 -0.00799 0.00000 -0.03480 -0.03524 1.85168 A3 2.00473 0.00364 0.00000 0.00930 0.00951 2.01425 A4 1.97950 -0.00227 0.00000 0.00963 0.00960 1.98909 A5 2.23294 0.00947 0.00000 0.04183 0.04192 2.27486 A6 1.59905 0.00912 0.00000 0.02669 0.02674 1.62579 A7 1.91467 0.00187 0.00000 0.00998 0.00923 1.92391 A8 1.61091 -0.00761 0.00000 -0.04847 -0.04844 1.56247 A9 1.65763 -0.00676 0.00000 -0.03807 -0.03824 1.61939 A10 1.66709 -0.00662 0.00000 -0.03320 -0.03323 1.63386 A11 2.28362 -0.00486 0.00000 -0.02077 -0.02109 2.26253 A12 0.69924 0.00113 0.00000 0.01207 0.01202 0.71126 A13 1.91882 -0.01433 0.00000 -0.01304 -0.01276 1.90607 A14 2.28987 0.00620 0.00000 -0.00398 -0.00433 2.28554 A15 1.64326 -0.01466 0.00000 -0.00449 -0.00422 1.63904 A16 1.61347 -0.00004 0.00000 -0.02914 -0.02901 1.58445 A17 1.98877 0.00800 0.00000 0.01439 0.01447 2.00324 A18 1.93061 -0.00244 0.00000 0.00519 0.00485 1.93547 A19 1.95745 0.00118 0.00000 0.01430 0.01373 1.97118 A20 1.73230 -0.01274 0.00000 -0.03936 -0.03926 1.69304 A21 2.03554 0.00522 0.00000 0.02102 0.01984 2.05538 A22 1.96612 -0.00408 0.00000 0.01200 0.01047 1.97659 A23 2.04254 0.00322 0.00000 0.02653 0.02542 2.06797 A24 1.86472 -0.00387 0.00000 -0.02741 -0.02782 1.83690 A25 1.94258 0.00608 0.00000 0.02474 0.02422 1.96679 A26 1.92143 0.00472 0.00000 0.02338 0.02302 1.94445 A27 2.21118 -0.00456 0.00000 -0.03815 -0.03839 2.17280 A28 1.70079 -0.00249 0.00000 -0.01580 -0.01551 1.68527 A29 1.04960 0.00381 0.00000 0.00069 0.00037 1.04996 A30 2.20329 0.00142 0.00000 -0.01345 -0.01310 2.19019 A31 2.20898 -0.00240 0.00000 -0.00431 -0.00428 2.20470 A32 1.39699 0.00319 0.00000 -0.00952 -0.00962 1.38738 A33 0.92594 0.00541 0.00000 0.00720 0.00762 0.93357 A34 1.95733 -0.00311 0.00000 -0.01509 -0.01474 1.94259 A35 1.91875 -0.00539 0.00000 -0.02888 -0.02860 1.89015 A36 1.85972 0.00165 0.00000 0.02359 0.02247 1.88220 A37 1.77936 -0.00235 0.00000 -0.00328 -0.00305 1.77630 A38 1.73374 -0.00479 0.00000 -0.02167 -0.02147 1.71226 A39 1.71367 -0.00603 0.00000 -0.02645 -0.02657 1.68710 A40 2.28912 -0.00408 0.00000 -0.03065 -0.03097 2.25815 A41 0.61417 0.00055 0.00000 -0.01037 -0.01059 0.60358 A42 2.15852 -0.00712 0.00000 -0.01425 -0.01417 2.14435 A43 2.01508 0.00888 0.00000 0.01942 0.01921 2.03428 A44 2.10502 -0.00175 0.00000 -0.00665 -0.00661 2.09841 A45 2.03758 0.01256 0.00000 0.02550 0.02601 2.06359 A46 2.14553 -0.00926 0.00000 -0.01729 -0.01757 2.12796 A47 2.09722 -0.00326 0.00000 -0.00857 -0.00880 2.08842 D1 -3.08364 -0.00287 0.00000 0.01203 0.01117 -3.07247 D2 -1.02278 -0.00884 0.00000 -0.01611 -0.01522 -1.03801 D3 -2.06783 0.00024 0.00000 0.00341 0.00342 -2.06441 D4 0.07433 -0.00244 0.00000 -0.01815 -0.01866 0.05567 D5 2.13242 0.00638 0.00000 0.04130 0.04162 2.17404 D6 -2.10016 -0.00134 0.00000 -0.00432 -0.00406 -2.10422 D7 -1.72502 0.00252 0.00000 0.00685 0.00660 -1.71842 D8 1.99402 -0.00361 0.00000 -0.02790 -0.02776 1.96626 D9 -2.14701 -0.00629 0.00000 -0.04946 -0.04983 -2.19684 D10 -0.08892 0.00253 0.00000 0.00999 0.01045 -0.07846 D11 1.96169 -0.00519 0.00000 -0.03563 -0.03523 1.92645 D12 2.33683 -0.00133 0.00000 -0.02446 -0.02458 2.31225 D13 -0.06658 0.00066 0.00000 -0.02481 -0.02498 -0.09157 D14 2.07558 -0.00202 0.00000 -0.04637 -0.04706 2.02852 D15 -2.14952 0.00680 0.00000 0.01308 0.01322 -2.13629 D16 -0.09892 -0.00092 0.00000 -0.03254 -0.03246 -0.13138 D17 0.27623 0.00294 0.00000 -0.02137 -0.02180 0.25442 D18 -0.38810 -0.00267 0.00000 -0.02539 -0.02543 -0.41353 D19 1.75406 -0.00534 0.00000 -0.04696 -0.04751 1.70656 D20 -2.47103 0.00347 0.00000 0.01250 0.01278 -2.45825 D21 -0.42043 -0.00425 0.00000 -0.03312 -0.03291 -0.45334 D22 -0.04529 -0.00039 0.00000 -0.02196 -0.02225 -0.06754 D23 -3.13030 -0.00104 0.00000 0.00270 0.00263 -3.12767 D24 -1.44109 -0.00333 0.00000 -0.01036 -0.01024 -1.45133 D25 1.51839 0.00229 0.00000 0.03899 0.03883 1.55721 D26 3.13896 -0.00259 0.00000 -0.00054 -0.00084 3.13812 D27 -2.70763 0.00036 0.00000 0.00348 0.00316 -2.70446 D28 0.93302 -0.00104 0.00000 -0.01112 -0.01133 0.92169 D29 2.62223 -0.00334 0.00000 -0.02417 -0.02419 2.59803 D30 -0.70148 0.00229 0.00000 0.02518 0.02487 -0.67661 D31 0.91909 -0.00259 0.00000 -0.01435 -0.01480 0.90430 D32 1.35569 0.00036 0.00000 -0.01034 -0.01079 1.34490 D33 -1.02923 -0.00111 0.00000 -0.02235 -0.02231 -1.05154 D34 0.65998 -0.00341 0.00000 -0.03541 -0.03517 0.62481 D35 -2.66373 0.00222 0.00000 0.01394 0.01389 -2.64984 D36 -1.04315 -0.00266 0.00000 -0.02559 -0.02578 -1.06893 D37 -0.60656 0.00029 0.00000 -0.02157 -0.02177 -0.62833 D38 1.80061 0.00486 0.00000 -0.01714 -0.01697 1.78364 D39 -1.23876 0.00482 0.00000 -0.00032 -0.00042 -1.23918 D40 2.25944 -0.00126 0.00000 -0.02848 -0.02850 2.23094 D41 -0.77992 -0.00130 0.00000 -0.01166 -0.01195 -0.79188 D42 -0.16682 -0.00289 0.00000 -0.02901 -0.02886 -0.19568 D43 3.07700 -0.00293 0.00000 -0.01218 -0.01231 3.06469 D44 -2.37714 -0.00725 0.00000 -0.06046 -0.06051 -2.43765 D45 0.86668 -0.00729 0.00000 -0.04364 -0.04395 0.82272 D46 -0.93439 0.00596 0.00000 0.02746 0.02689 -0.90751 D47 -0.97029 0.00642 0.00000 0.01533 0.01527 -0.95502 D48 -3.06732 0.00292 0.00000 0.02440 0.02403 -3.04328 D49 1.15027 0.00637 0.00000 0.02343 0.02352 1.17379 D50 1.02596 0.00227 0.00000 -0.00562 -0.00523 1.02074 D51 -2.03444 0.00175 0.00000 -0.00027 0.00007 -2.03437 D52 3.04688 0.00307 0.00000 -0.02014 -0.02059 3.02628 D53 -0.01353 0.00255 0.00000 -0.01479 -0.01530 -0.02882 D54 -0.83333 0.00707 0.00000 0.06265 0.06332 -0.77001 D55 2.38945 0.00655 0.00000 0.06800 0.06862 2.45807 D56 -0.06434 0.00096 0.00000 -0.02055 -0.02024 -0.08458 D57 2.99844 0.00114 0.00000 -0.02623 -0.02590 2.97255 D58 -3.10709 0.00129 0.00000 -0.00374 -0.00362 -3.11071 D59 -0.04431 0.00147 0.00000 -0.00942 -0.00927 -0.05359 Item Value Threshold Converged? Maximum Force 0.030682 0.000450 NO RMS Force 0.006610 0.000300 NO Maximum Displacement 0.100918 0.001800 NO RMS Displacement 0.024489 0.001200 NO Predicted change in Energy=-9.751963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090424 -0.526726 0.063179 2 6 0 1.977109 -0.201134 0.009128 3 6 0 1.315764 2.460697 0.014194 4 6 0 -0.690634 0.787137 -0.002063 5 1 0 -0.290599 -1.178818 -0.795938 6 1 0 -0.289461 -1.061142 0.999156 7 1 0 -1.320817 0.924115 -0.900527 8 1 0 -1.317935 0.988731 0.885588 9 1 0 0.914276 3.475768 0.068881 10 1 0 2.363652 -1.227779 -0.003650 11 6 0 2.362017 0.570083 1.150395 12 1 0 2.832849 0.134180 2.022264 13 6 0 1.959894 1.945979 1.159353 14 1 0 2.083868 2.535056 2.060571 15 1 0 2.184217 0.304357 -0.935167 16 1 0 1.717925 2.211666 -0.960865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093711 0.000000 3 C 3.302190 2.742763 0.000000 4 C 1.445941 2.844936 2.612795 0.000000 5 H 1.096984 2.597403 4.059900 2.157601 0.000000 6 H 1.096025 2.618609 3.993776 2.139980 1.798947 7 H 2.132496 3.601386 3.185806 1.105953 2.344059 8 H 2.116543 3.611271 3.140442 1.105473 2.929372 9 H 4.126672 3.827897 1.092956 3.132014 4.885162 10 H 2.553121 1.097078 3.834481 3.659037 2.770409 11 C 2.898188 1.430181 2.441315 3.270161 3.726022 12 H 3.580549 2.213016 3.427328 4.115724 4.407057 13 C 3.394064 2.435859 1.411108 3.117227 4.318824 14 H 4.253426 3.421483 2.187046 3.873957 5.252675 15 H 2.619425 1.090921 2.511036 3.060805 2.888583 16 H 3.437671 2.613362 1.083739 2.957996 3.944204 6 7 8 9 10 6 H 0.000000 7 H 2.934917 0.000000 8 H 2.296222 1.787286 0.000000 9 H 4.785180 3.527936 3.440222 0.000000 10 H 2.841197 4.360086 4.388365 4.922328 0.000000 11 C 3.116746 4.230235 3.713144 3.421788 2.136382 12 H 3.496336 5.140005 4.387630 4.320051 2.485841 13 C 3.758729 4.006293 3.425702 2.150047 3.404165 14 H 4.437559 4.791150 3.917137 2.493935 4.300955 15 H 3.424220 3.559574 4.006069 3.560718 1.802044 16 H 4.310749 3.300815 3.757845 1.817742 3.628085 11 12 13 14 15 11 C 0.000000 12 H 1.082520 0.000000 13 C 1.433483 2.188443 0.000000 14 H 2.183325 2.515283 1.083778 0.000000 15 H 2.109927 3.032504 2.670629 3.736380 0.000000 16 H 2.750830 3.802376 2.150456 3.060648 1.963648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759942 -0.374700 -0.155144 2 6 0 0.013285 -1.275989 0.566306 3 6 0 -1.037250 1.256531 0.492364 4 6 0 1.468967 1.040440 -0.213953 5 1 0 2.538006 -0.665861 0.561248 6 1 0 1.955295 -0.830061 -1.132770 7 1 0 2.125207 1.638650 0.445308 8 1 0 1.574672 1.431738 -1.242439 9 1 0 -1.339420 2.299381 0.367029 10 1 0 0.321587 -2.325790 0.646611 11 6 0 -1.055386 -1.033765 -0.352763 12 1 0 -1.408550 -1.780074 -1.052868 13 6 0 -1.554382 0.308574 -0.416030 14 1 0 -2.249794 0.585808 -1.199687 15 1 0 -0.168961 -0.847457 1.552843 16 1 0 -0.919097 0.967121 1.530041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346179 3.0079873 2.1544182 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1175841297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.501357132 A.U. after 14 cycles Convg = 0.6519D-08 -V/T = 2.0120 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008620610 0.022088670 -0.003012172 2 6 0.006164295 -0.024428447 0.018994394 3 6 -0.007617719 0.009717603 0.020987368 4 6 -0.019184192 -0.021370216 -0.001985334 5 1 0.012393519 0.004207341 -0.000510488 6 1 0.014565478 0.001978211 -0.001067486 7 1 0.016438608 0.011098063 0.000860047 8 1 0.016739811 0.014090603 -0.002564728 9 1 -0.000618665 -0.003578977 -0.000565599 10 1 -0.002257837 0.002859857 -0.000408732 11 6 -0.015294866 0.034317991 -0.015289462 12 1 -0.003675981 -0.003927793 0.003343418 13 6 0.007269393 -0.036261091 -0.016272869 14 1 -0.005059376 0.001594601 0.003014359 15 1 -0.017264201 -0.004573201 -0.002526605 16 1 -0.011218878 -0.007813214 -0.002996113 ------------------------------------------------------------------- Cartesian Forces: Max 0.036261091 RMS 0.013038524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023082834 RMS 0.005251195 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02905 -0.00089 0.00019 0.00480 0.00730 Eigenvalues --- 0.00959 0.01061 0.01310 0.01445 0.01757 Eigenvalues --- 0.01943 0.02018 0.02631 0.02755 0.03201 Eigenvalues --- 0.03330 0.03679 0.03834 0.04110 0.05470 Eigenvalues --- 0.06407 0.06918 0.07252 0.08995 0.09571 Eigenvalues --- 0.09851 0.11312 0.14117 0.16868 0.20102 Eigenvalues --- 0.21260 0.22753 0.23001 0.23805 0.25504 Eigenvalues --- 0.26487 0.29170 0.29563 0.29906 0.30452 Eigenvalues --- 0.40064 0.40100 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R18 R6 1 0.49115 0.42030 0.35889 0.24370 0.23391 R5 R7 D55 A14 D54 1 0.19583 0.18566 0.15394 -0.13770 0.13183 RFO step: Lambda0=7.923250608D-03 Lambda=-3.32838970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.02483548 RMS(Int)= 0.00071475 Iteration 2 RMS(Cart)= 0.00061289 RMS(Int)= 0.00038926 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00038926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95654 -0.01427 0.00000 -0.05612 -0.05557 3.90097 R2 2.73243 -0.00712 0.00000 -0.02459 -0.02426 2.70818 R3 2.07300 -0.00436 0.00000 -0.00398 -0.00398 2.06902 R4 2.07119 -0.00452 0.00000 -0.00457 -0.00457 2.06662 R5 4.82470 -0.00290 0.00000 -0.04418 -0.04394 4.78076 R6 4.95000 -0.01348 0.00000 -0.11166 -0.11186 4.83814 R7 5.37615 0.00043 0.00000 0.00759 0.00684 5.38299 R8 2.07318 -0.00427 0.00000 -0.00436 -0.00451 2.06866 R9 2.70265 -0.01033 0.00000 -0.01786 -0.01811 2.68454 R10 2.06154 0.00503 0.00000 0.00138 0.00158 2.06312 R11 4.93747 -0.01217 0.00000 0.14733 0.14702 5.08448 R12 2.06539 -0.00095 0.00000 -0.00468 -0.00461 2.06078 R13 2.66661 -0.00646 0.00000 -0.02145 -0.02108 2.64553 R14 2.04797 0.00404 0.00000 0.00202 0.00256 2.05053 R15 2.08995 -0.00869 0.00000 -0.01017 -0.01017 2.07978 R16 2.08904 -0.00899 0.00000 -0.01027 -0.01027 2.07878 R17 5.91865 -0.00475 0.00000 0.14303 0.14307 6.06172 R18 5.58980 -0.00826 0.00000 0.05374 0.05376 5.64356 R19 2.04567 0.00267 0.00000 0.00287 0.00287 2.04854 R20 2.70889 -0.02308 0.00000 -0.01193 -0.01180 2.69709 R21 2.04804 0.00280 0.00000 0.00348 0.00348 2.05152 A1 1.82598 -0.00646 0.00000 -0.04038 -0.04047 1.78550 A2 1.85168 -0.00689 0.00000 -0.03260 -0.03301 1.81866 A3 2.01425 0.00283 0.00000 0.00803 0.00829 2.02254 A4 1.98909 -0.00121 0.00000 0.00999 0.00993 1.99903 A5 2.27486 0.00786 0.00000 0.04010 0.04002 2.31488 A6 1.62579 0.00738 0.00000 0.02185 0.02178 1.64757 A7 1.92391 0.00141 0.00000 0.00907 0.00838 1.93229 A8 1.56247 -0.00640 0.00000 -0.04963 -0.04952 1.51295 A9 1.61939 -0.00594 0.00000 -0.03721 -0.03721 1.58218 A10 1.63386 -0.00592 0.00000 -0.02883 -0.02881 1.60505 A11 2.26253 -0.00435 0.00000 -0.01749 -0.01775 2.24478 A12 0.71126 0.00104 0.00000 0.01330 0.01326 0.72452 A13 1.90607 -0.01112 0.00000 -0.00923 -0.00889 1.89718 A14 2.28554 0.00465 0.00000 -0.00703 -0.00740 2.27814 A15 1.63904 -0.01132 0.00000 0.00115 0.00140 1.64044 A16 1.58445 -0.00032 0.00000 -0.03541 -0.03533 1.54913 A17 2.00324 0.00632 0.00000 0.01426 0.01428 2.01753 A18 1.93547 -0.00161 0.00000 0.00593 0.00539 1.94085 A19 1.97118 0.00067 0.00000 0.01546 0.01504 1.98623 A20 1.69304 -0.00970 0.00000 -0.03497 -0.03489 1.65815 A21 2.05538 0.00383 0.00000 0.01591 0.01474 2.07013 A22 1.97659 -0.00306 0.00000 0.01080 0.00958 1.98617 A23 2.06797 0.00233 0.00000 0.02224 0.02131 2.08928 A24 1.83690 -0.00321 0.00000 -0.02684 -0.02721 1.80969 A25 1.96679 0.00481 0.00000 0.02412 0.02340 1.99019 A26 1.94445 0.00403 0.00000 0.02477 0.02435 1.96880 A27 2.17280 -0.00373 0.00000 -0.03766 -0.03791 2.13489 A28 1.68527 -0.00199 0.00000 -0.01275 -0.01246 1.67281 A29 1.04996 0.00306 0.00000 0.00046 0.00018 1.05014 A30 2.19019 0.00089 0.00000 -0.01947 -0.01908 2.17111 A31 2.20470 -0.00189 0.00000 -0.00105 -0.00115 2.20356 A32 1.38738 0.00261 0.00000 -0.00950 -0.00956 1.37781 A33 0.93357 0.00442 0.00000 0.00789 0.00837 0.94193 A34 1.94259 -0.00274 0.00000 -0.01815 -0.01785 1.92474 A35 1.89015 -0.00486 0.00000 -0.03337 -0.03303 1.85711 A36 1.88220 0.00148 0.00000 0.02574 0.02434 1.90653 A37 1.77630 -0.00211 0.00000 -0.00441 -0.00422 1.77208 A38 1.71226 -0.00420 0.00000 -0.02647 -0.02624 1.68602 A39 1.68710 -0.00542 0.00000 -0.03315 -0.03315 1.65395 A40 2.25815 -0.00387 0.00000 -0.03620 -0.03656 2.22159 A41 0.60358 0.00049 0.00000 -0.01025 -0.01043 0.59315 A42 2.14435 -0.00554 0.00000 -0.01328 -0.01322 2.13113 A43 2.03428 0.00683 0.00000 0.01737 0.01721 2.05149 A44 2.09841 -0.00131 0.00000 -0.00593 -0.00593 2.09248 A45 2.06359 0.00975 0.00000 0.02408 0.02456 2.08815 A46 2.12796 -0.00728 0.00000 -0.01617 -0.01643 2.11154 A47 2.08842 -0.00245 0.00000 -0.00810 -0.00831 2.08010 D1 -3.07247 -0.00265 0.00000 0.01499 0.01424 -3.05823 D2 -1.03801 -0.00699 0.00000 -0.00728 -0.00650 -1.04451 D3 -2.06441 0.00038 0.00000 -0.00136 -0.00127 -2.06568 D4 0.05567 -0.00232 0.00000 -0.02739 -0.02792 0.02775 D5 2.17404 0.00598 0.00000 0.04129 0.04172 2.21577 D6 -2.10422 -0.00077 0.00000 -0.01101 -0.01057 -2.11479 D7 -1.71842 0.00223 0.00000 0.00263 0.00234 -1.71609 D8 1.96626 -0.00321 0.00000 -0.03205 -0.03190 1.93436 D9 -2.19684 -0.00591 0.00000 -0.05808 -0.05855 -2.25539 D10 -0.07846 0.00239 0.00000 0.01061 0.01109 -0.06737 D11 1.92645 -0.00436 0.00000 -0.04170 -0.04120 1.88525 D12 2.31225 -0.00136 0.00000 -0.02806 -0.02830 2.28396 D13 -0.09157 0.00036 0.00000 -0.03548 -0.03576 -0.12733 D14 2.02852 -0.00234 0.00000 -0.06151 -0.06241 1.96611 D15 -2.13629 0.00595 0.00000 0.00718 0.00723 -2.12906 D16 -0.13138 -0.00080 0.00000 -0.04512 -0.04506 -0.17644 D17 0.25442 0.00220 0.00000 -0.03148 -0.03215 0.22227 D18 -0.41353 -0.00240 0.00000 -0.03144 -0.03133 -0.44485 D19 1.70656 -0.00511 0.00000 -0.05747 -0.05798 1.64858 D20 -2.45825 0.00319 0.00000 0.01121 0.01167 -2.44659 D21 -0.45334 -0.00356 0.00000 -0.04109 -0.04063 -0.49396 D22 -0.06754 -0.00056 0.00000 -0.02745 -0.02772 -0.09526 D23 -3.12767 -0.00095 0.00000 0.00398 0.00384 -3.12383 D24 -1.45133 -0.00302 0.00000 -0.01004 -0.00995 -1.46128 D25 1.55721 0.00241 0.00000 0.04842 0.04815 1.60536 D26 3.13812 -0.00214 0.00000 0.00008 -0.00034 3.13778 D27 -2.70446 0.00018 0.00000 0.00452 0.00411 -2.70035 D28 0.92169 -0.00109 0.00000 -0.01378 -0.01390 0.90779 D29 2.59803 -0.00316 0.00000 -0.02780 -0.02769 2.57034 D30 -0.67661 0.00227 0.00000 0.03066 0.03041 -0.64620 D31 0.90430 -0.00228 0.00000 -0.01768 -0.01808 0.88622 D32 1.34490 0.00004 0.00000 -0.01323 -0.01363 1.33127 D33 -1.05154 -0.00124 0.00000 -0.02651 -0.02642 -1.07796 D34 0.62481 -0.00331 0.00000 -0.04053 -0.04022 0.58459 D35 -2.64984 0.00211 0.00000 0.01793 0.01788 -2.63195 D36 -1.06893 -0.00243 0.00000 -0.03041 -0.03060 -1.09953 D37 -0.62833 -0.00011 0.00000 -0.02596 -0.02615 -0.65448 D38 1.78364 0.00348 0.00000 -0.01742 -0.01718 1.76646 D39 -1.23918 0.00368 0.00000 0.00061 0.00066 -1.23851 D40 2.23094 -0.00126 0.00000 -0.02559 -0.02558 2.20536 D41 -0.79188 -0.00106 0.00000 -0.00756 -0.00774 -0.79962 D42 -0.19568 -0.00232 0.00000 -0.02662 -0.02647 -0.22215 D43 3.06469 -0.00212 0.00000 -0.00859 -0.00863 3.05606 D44 -2.43765 -0.00638 0.00000 -0.06232 -0.06236 -2.50001 D45 0.82272 -0.00618 0.00000 -0.04429 -0.04452 0.77820 D46 -0.90751 0.00455 0.00000 0.03224 0.03156 -0.87595 D47 -0.95502 0.00492 0.00000 0.01573 0.01576 -0.93926 D48 -3.04328 0.00231 0.00000 0.03030 0.02990 -3.01338 D49 1.17379 0.00512 0.00000 0.03021 0.03033 1.20412 D50 1.02074 0.00199 0.00000 -0.00547 -0.00523 1.01551 D51 -2.03437 0.00178 0.00000 -0.00274 -0.00247 -2.03684 D52 3.02628 0.00259 0.00000 -0.01670 -0.01711 3.00917 D53 -0.02882 0.00238 0.00000 -0.01397 -0.01435 -0.04317 D54 -0.77001 0.00635 0.00000 0.06431 0.06482 -0.70520 D55 2.45807 0.00614 0.00000 0.06703 0.06757 2.52564 D56 -0.08458 0.00078 0.00000 -0.02296 -0.02263 -0.10721 D57 2.97255 0.00072 0.00000 -0.02609 -0.02580 2.94675 D58 -3.11071 0.00130 0.00000 -0.00484 -0.00463 -3.11534 D59 -0.05359 0.00124 0.00000 -0.00797 -0.00780 -0.06138 Item Value Threshold Converged? Maximum Force 0.023083 0.000450 NO RMS Force 0.005251 0.000300 NO Maximum Displacement 0.103824 0.001800 NO RMS Displacement 0.024906 0.001200 NO Predicted change in Energy=-8.269433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075531 -0.517177 0.076223 2 6 0 1.965036 -0.212125 0.010084 3 6 0 1.346604 2.498192 0.021318 4 6 0 -0.710775 0.764553 -0.009940 5 1 0 -0.238532 -1.189416 -0.772475 6 1 0 -0.237868 -1.041824 1.021932 7 1 0 -1.314441 0.905325 -0.919349 8 1 0 -1.325454 0.995939 0.872511 9 1 0 0.945397 3.509774 0.091751 10 1 0 2.348204 -1.237414 -0.007481 11 6 0 2.345936 0.566208 1.135791 12 1 0 2.798568 0.123554 2.015748 13 6 0 1.959489 1.940063 1.149474 14 1 0 2.071884 2.512444 2.065068 15 1 0 2.129276 0.287229 -0.946788 16 1 0 1.703907 2.236844 -0.969371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.064302 0.000000 3 C 3.334357 2.780000 0.000000 4 C 1.433105 2.848554 2.690593 0.000000 5 H 1.094880 2.534404 4.091603 2.149992 0.000000 6 H 1.093606 2.562229 4.005433 2.133401 1.800466 7 H 2.132973 3.587130 3.240870 1.100570 2.359469 8 H 2.117995 3.609781 3.181381 1.100041 2.943324 9 H 4.154379 3.859904 1.090516 3.207723 4.922494 10 H 2.529869 1.094689 3.867659 3.655848 2.697910 11 C 2.856556 1.420599 2.444029 3.270401 3.661033 12 H 3.526009 2.197759 3.424158 4.102411 4.326899 13 C 3.366185 2.435190 1.399954 3.139486 4.280049 14 H 4.212541 3.414330 2.168675 3.886383 5.205136 15 H 2.560233 1.091757 2.537354 3.028434 2.795957 16 H 3.441555 2.650466 1.085096 2.986443 3.943488 6 7 8 9 10 6 H 0.000000 7 H 2.952791 0.000000 8 H 2.314660 1.794184 0.000000 9 H 4.793996 3.593374 3.476451 0.000000 10 H 2.790289 4.340253 4.388395 4.951111 0.000000 11 C 3.045451 4.211527 3.705818 3.422880 2.135446 12 H 3.400841 5.113003 4.367563 4.313060 2.479621 13 C 3.706251 4.008656 3.429129 2.147359 3.403822 14 H 4.365308 4.791323 3.906902 2.481456 4.293396 15 H 3.353447 3.498854 3.968284 3.586772 1.804096 16 H 4.299470 3.299374 3.756249 1.822544 3.662079 11 12 13 14 15 11 C 0.000000 12 H 1.084040 0.000000 13 C 1.427238 2.180410 0.000000 14 H 2.174050 2.497458 1.085618 0.000000 15 H 2.112323 3.041605 2.674884 3.745151 0.000000 16 H 2.763138 3.817750 2.154740 3.069069 1.995608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749382 -0.330598 -0.154587 2 6 0 0.061184 -1.274961 0.566184 3 6 0 -1.121556 1.239610 0.485802 4 6 0 1.471131 1.073975 -0.214080 5 1 0 2.513787 -0.636255 0.567231 6 1 0 1.925269 -0.800274 -1.126411 7 1 0 2.088858 1.682330 0.463837 8 1 0 1.544252 1.480288 -1.233714 9 1 0 -1.454324 2.267721 0.339248 10 1 0 0.401013 -2.311657 0.656304 11 6 0 -1.006946 -1.056200 -0.344499 12 1 0 -1.321083 -1.811205 -1.056137 13 6 0 -1.554276 0.259986 -0.415842 14 1 0 -2.239075 0.505514 -1.221654 15 1 0 -0.097707 -0.824753 1.548019 16 1 0 -0.954502 0.977424 1.525409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339135 3.0048828 2.1500794 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5047262388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.509528985 A.U. after 14 cycles Convg = 0.5270D-08 -V/T = 2.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005639828 0.016855484 -0.002532244 2 6 0.005947777 -0.017892037 0.012969733 3 6 -0.005603526 0.007007628 0.015601483 4 6 -0.017221851 -0.020262261 -0.001488507 5 1 0.010444050 0.003702068 -0.001003509 6 1 0.012230353 0.001636548 -0.000651267 7 1 0.014129228 0.010372079 -0.000409949 8 1 0.014366342 0.013120724 -0.001366708 9 1 -0.000238324 -0.002151770 -0.000353000 10 1 -0.002112181 0.001645516 0.000084768 11 6 -0.009570597 0.026214721 -0.011556080 12 1 -0.003778924 -0.002993118 0.002720067 13 6 0.006142052 -0.026451754 -0.012240302 14 1 -0.004773083 0.000815590 0.002366297 15 1 -0.015002211 -0.004597639 -0.000853823 16 1 -0.010598934 -0.007021779 -0.001286959 ------------------------------------------------------------------- Cartesian Forces: Max 0.026451754 RMS 0.010333092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016812722 RMS 0.004082059 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02876 0.00011 0.00082 0.00482 0.00729 Eigenvalues --- 0.00963 0.01077 0.01303 0.01425 0.01740 Eigenvalues --- 0.01933 0.02047 0.02615 0.02740 0.03193 Eigenvalues --- 0.03312 0.03631 0.03822 0.04095 0.05446 Eigenvalues --- 0.06359 0.06851 0.07185 0.08948 0.09506 Eigenvalues --- 0.09794 0.11094 0.14077 0.16817 0.20075 Eigenvalues --- 0.21203 0.22752 0.22924 0.23796 0.25460 Eigenvalues --- 0.26404 0.29170 0.29411 0.29898 0.30386 Eigenvalues --- 0.40064 0.40100 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R6 R18 1 0.48032 0.43220 0.35288 0.24170 0.23547 R5 R7 D55 A14 D54 1 0.20099 0.19028 0.15428 -0.14008 0.13364 RFO step: Lambda0=4.898670175D-03 Lambda=-2.57448970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.02690553 RMS(Int)= 0.00119250 Iteration 2 RMS(Cart)= 0.00089035 RMS(Int)= 0.00078507 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00078507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90097 -0.01069 0.00000 0.05248 0.05318 3.95415 R2 2.70818 -0.00504 0.00000 -0.05243 -0.05260 2.65558 R3 2.06902 -0.00305 0.00000 -0.00648 -0.00648 2.06255 R4 2.06662 -0.00316 0.00000 -0.00706 -0.00706 2.05955 R5 4.78076 -0.00234 0.00000 0.03224 0.03236 4.81312 R6 4.83814 -0.01120 0.00000 -0.05249 -0.05260 4.78554 R7 5.38299 0.00035 0.00000 0.06878 0.06809 5.45108 R8 2.06866 -0.00291 0.00000 -0.00824 -0.00810 2.06057 R9 2.68454 -0.00703 0.00000 -0.03816 -0.03802 2.64652 R10 2.06312 0.00302 0.00000 -0.00149 -0.00110 2.06202 R11 5.08448 -0.00952 0.00000 0.07434 0.07401 5.15850 R12 2.06078 -0.00045 0.00000 -0.00184 -0.00153 2.05925 R13 2.64553 -0.00427 0.00000 -0.03302 -0.03272 2.61281 R14 2.05053 0.00275 0.00000 0.00336 0.00401 2.05455 R15 2.07978 -0.00609 0.00000 -0.01559 -0.01559 2.06418 R16 2.07878 -0.00636 0.00000 -0.01677 -0.01677 2.06200 R17 6.06172 -0.00353 0.00000 0.08391 0.08367 6.14539 R18 5.64356 -0.00762 0.00000 -0.04767 -0.04783 5.59573 R19 2.04854 0.00185 0.00000 0.00358 0.00358 2.05212 R20 2.69709 -0.01681 0.00000 -0.02020 -0.01979 2.67730 R21 2.05152 0.00193 0.00000 0.00386 0.00386 2.05538 A1 1.78550 -0.00536 0.00000 -0.05831 -0.05812 1.72738 A2 1.81866 -0.00568 0.00000 -0.05896 -0.05895 1.75971 A3 2.02254 0.00217 0.00000 0.01951 0.01895 2.04149 A4 1.99903 -0.00049 0.00000 0.02994 0.02978 2.02881 A5 2.31488 0.00621 0.00000 0.02799 0.02784 2.34273 A6 1.64757 0.00571 0.00000 0.02491 0.02540 1.67297 A7 1.93229 0.00102 0.00000 0.01562 0.01297 1.94526 A8 1.51295 -0.00519 0.00000 -0.05486 -0.05421 1.45874 A9 1.58218 -0.00500 0.00000 -0.05863 -0.05892 1.52326 A10 1.60505 -0.00502 0.00000 -0.05909 -0.05873 1.54632 A11 2.24478 -0.00373 0.00000 -0.04762 -0.04842 2.19637 A12 0.72452 0.00087 0.00000 0.00478 0.00407 0.72859 A13 1.89718 -0.00833 0.00000 -0.03377 -0.03342 1.86376 A14 2.27814 0.00326 0.00000 -0.02939 -0.02944 2.24870 A15 1.64044 -0.00846 0.00000 -0.02617 -0.02575 1.61469 A16 1.54913 -0.00047 0.00000 -0.04189 -0.04155 1.50757 A17 2.01753 0.00484 0.00000 0.03519 0.03442 2.05195 A18 1.94085 -0.00094 0.00000 0.01809 0.01586 1.95671 A19 1.98623 0.00031 0.00000 0.02935 0.02724 2.01346 A20 1.65815 -0.00702 0.00000 -0.03047 -0.03012 1.62803 A21 2.07013 0.00273 0.00000 0.01781 0.01671 2.08683 A22 1.98617 -0.00219 0.00000 0.00875 0.00729 1.99346 A23 2.08928 0.00153 0.00000 0.02055 0.01881 2.10809 A24 1.80969 -0.00250 0.00000 -0.00933 -0.00986 1.79983 A25 1.99019 0.00361 0.00000 0.02992 0.02914 2.01933 A26 1.96880 0.00332 0.00000 0.03894 0.03831 2.00712 A27 2.13489 -0.00288 0.00000 -0.01584 -0.01629 2.11861 A28 1.67281 -0.00149 0.00000 -0.00228 -0.00172 1.67109 A29 1.05014 0.00236 0.00000 0.00031 -0.00011 1.05004 A30 2.17111 0.00044 0.00000 -0.01896 -0.01968 2.15143 A31 2.20356 -0.00146 0.00000 -0.01162 -0.01242 2.19113 A32 1.37781 0.00203 0.00000 -0.00584 -0.00614 1.37167 A33 0.94193 0.00343 0.00000 0.00699 0.00759 0.94952 A34 1.92474 -0.00240 0.00000 -0.04823 -0.04820 1.87654 A35 1.85711 -0.00431 0.00000 -0.06197 -0.06141 1.79570 A36 1.90653 0.00130 0.00000 0.03745 0.03297 1.93951 A37 1.77208 -0.00193 0.00000 -0.04113 -0.04090 1.73118 A38 1.68602 -0.00361 0.00000 -0.05615 -0.05635 1.62967 A39 1.65395 -0.00474 0.00000 -0.06194 -0.06184 1.59211 A40 2.22159 -0.00359 0.00000 -0.05863 -0.05917 2.16242 A41 0.59315 0.00040 0.00000 -0.00253 -0.00306 0.59008 A42 2.13113 -0.00416 0.00000 -0.01889 -0.01919 2.11194 A43 2.05149 0.00509 0.00000 0.02479 0.02464 2.07613 A44 2.09248 -0.00097 0.00000 -0.01072 -0.01090 2.08157 A45 2.08815 0.00726 0.00000 0.02947 0.02942 2.11757 A46 2.11154 -0.00550 0.00000 -0.02261 -0.02272 2.08881 A47 2.08010 -0.00176 0.00000 -0.00900 -0.00913 2.07098 D1 -3.05823 -0.00237 0.00000 -0.01320 -0.01414 -3.07237 D2 -1.04451 -0.00536 0.00000 -0.03980 -0.03768 -1.08219 D3 -2.06568 0.00051 0.00000 0.03295 0.03348 -2.03221 D4 0.02775 -0.00212 0.00000 -0.01590 -0.01657 0.01118 D5 2.21577 0.00548 0.00000 0.09340 0.09468 2.31045 D6 -2.11479 -0.00027 0.00000 0.02993 0.03018 -2.08462 D7 -1.71609 0.00193 0.00000 0.04205 0.04216 -1.67393 D8 1.93436 -0.00276 0.00000 -0.04159 -0.04142 1.89294 D9 -2.25539 -0.00538 0.00000 -0.09044 -0.09146 -2.34686 D10 -0.06737 0.00222 0.00000 0.01887 0.01979 -0.04759 D11 1.88525 -0.00353 0.00000 -0.04460 -0.04472 1.84053 D12 2.28396 -0.00134 0.00000 -0.03249 -0.03273 2.25122 D13 -0.12733 0.00010 0.00000 -0.00835 -0.00813 -0.13545 D14 1.96611 -0.00252 0.00000 -0.05721 -0.05818 1.90793 D15 -2.12906 0.00508 0.00000 0.05210 0.05307 -2.07599 D16 -0.17644 -0.00067 0.00000 -0.01137 -0.01143 -0.18786 D17 0.22227 0.00152 0.00000 0.00075 0.00056 0.22283 D18 -0.44485 -0.00206 0.00000 -0.01831 -0.01798 -0.46283 D19 1.64858 -0.00468 0.00000 -0.06716 -0.06803 1.58055 D20 -2.44659 0.00292 0.00000 0.04214 0.04322 -2.40336 D21 -0.49396 -0.00283 0.00000 -0.02133 -0.02128 -0.51524 D22 -0.09526 -0.00064 0.00000 -0.00921 -0.00930 -0.10455 D23 -3.12383 -0.00088 0.00000 -0.00914 -0.00902 -3.13285 D24 -1.46128 -0.00278 0.00000 -0.06269 -0.06206 -1.52333 D25 1.60536 0.00241 0.00000 0.06882 0.06813 1.67349 D26 3.13778 -0.00173 0.00000 -0.01097 -0.01122 3.12656 D27 -2.70035 0.00000 0.00000 -0.00015 -0.00064 -2.70099 D28 0.90779 -0.00106 0.00000 -0.00975 -0.00995 0.89784 D29 2.57034 -0.00295 0.00000 -0.06330 -0.06299 2.50736 D30 -0.64620 0.00224 0.00000 0.06821 0.06720 -0.57901 D31 0.88622 -0.00191 0.00000 -0.01158 -0.01215 0.87407 D32 1.33127 -0.00017 0.00000 -0.00076 -0.00157 1.32970 D33 -1.07796 -0.00128 0.00000 -0.03620 -0.03599 -1.11395 D34 0.58459 -0.00317 0.00000 -0.08975 -0.08903 0.49556 D35 -2.63195 0.00202 0.00000 0.04176 0.04115 -2.59080 D36 -1.09953 -0.00213 0.00000 -0.03802 -0.03819 -1.13773 D37 -0.65448 -0.00039 0.00000 -0.02720 -0.02761 -0.68209 D38 1.76646 0.00236 0.00000 -0.02208 -0.02279 1.74367 D39 -1.23851 0.00279 0.00000 0.01908 0.01795 -1.22057 D40 2.20536 -0.00123 0.00000 -0.04793 -0.04782 2.15753 D41 -0.79962 -0.00080 0.00000 -0.00677 -0.00709 -0.80671 D42 -0.22215 -0.00175 0.00000 -0.01197 -0.01105 -0.23320 D43 3.05606 -0.00133 0.00000 0.02919 0.02969 3.08575 D44 -2.50001 -0.00546 0.00000 -0.10323 -0.10404 -2.60404 D45 0.77820 -0.00503 0.00000 -0.06207 -0.06330 0.71490 D46 -0.87595 0.00332 0.00000 0.02023 0.02009 -0.85585 D47 -0.93926 0.00361 0.00000 0.01532 0.01541 -0.92386 D48 -3.01338 0.00176 0.00000 0.01548 0.01569 -2.99770 D49 1.20412 0.00399 0.00000 0.03244 0.03267 1.23679 D50 1.01551 0.00161 0.00000 0.00733 0.00799 1.02350 D51 -2.03684 0.00170 0.00000 0.03592 0.03611 -2.00073 D52 3.00917 0.00224 0.00000 0.00462 0.00466 3.01383 D53 -0.04317 0.00232 0.00000 0.03321 0.03278 -0.01040 D54 -0.70520 0.00546 0.00000 0.09666 0.09727 -0.60792 D55 2.52564 0.00555 0.00000 0.12525 0.12539 2.65103 D56 -0.10721 0.00065 0.00000 -0.00572 -0.00592 -0.11314 D57 2.94675 0.00037 0.00000 -0.03454 -0.03449 2.91226 D58 -3.11534 0.00135 0.00000 0.03524 0.03484 -3.08051 D59 -0.06138 0.00106 0.00000 0.00642 0.00627 -0.05511 Item Value Threshold Converged? Maximum Force 0.016813 0.000450 NO RMS Force 0.004082 0.000300 NO Maximum Displacement 0.106195 0.001800 NO RMS Displacement 0.026939 0.001200 NO Predicted change in Energy=-1.060643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078553 -0.499422 0.085168 2 6 0 1.994735 -0.226842 0.010967 3 6 0 1.357899 2.517445 0.027392 4 6 0 -0.720216 0.747673 -0.003201 5 1 0 -0.191821 -1.175637 -0.764052 6 1 0 -0.181672 -1.028375 1.032473 7 1 0 -1.288783 0.923994 -0.919063 8 1 0 -1.296188 1.033412 0.878416 9 1 0 0.961055 3.529124 0.107928 10 1 0 2.351577 -1.257127 -0.001681 11 6 0 2.338346 0.564585 1.114107 12 1 0 2.746907 0.119392 2.016401 13 6 0 1.948716 1.926640 1.129018 14 1 0 2.020994 2.479671 2.062793 15 1 0 2.099961 0.256237 -0.961774 16 1 0 1.648743 2.231398 -0.980394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.092446 0.000000 3 C 3.341889 2.817258 0.000000 4 C 1.405271 2.884586 2.729760 0.000000 5 H 1.091453 2.506371 4.082508 2.134763 0.000000 6 H 1.089868 2.534300 3.994159 2.125323 1.802579 7 H 2.121144 3.601510 3.231066 1.092319 2.373985 8 H 2.112218 3.629172 3.157653 1.091165 2.966012 9 H 4.160587 3.896816 1.089709 3.251998 4.921813 10 H 2.546996 1.090405 3.903285 3.668124 2.656449 11 C 2.834119 1.400479 2.440469 3.261395 3.599667 12 H 3.477904 2.169655 3.411182 4.061339 4.247839 13 C 3.329448 2.426858 1.382641 3.129710 4.217788 14 H 4.146576 3.396453 2.141023 3.844786 5.123366 15 H 2.532396 1.091175 2.577240 3.018902 2.709543 16 H 3.402404 2.673098 1.087219 2.961133 3.878449 6 7 8 9 10 6 H 0.000000 7 H 2.974211 0.000000 8 H 2.348798 1.800821 0.000000 9 H 4.788675 3.592100 3.452155 0.000000 10 H 2.745751 4.341785 4.396286 4.985355 0.000000 11 C 2.982395 4.173610 3.672218 3.420207 2.136304 12 H 3.295764 5.054812 4.298496 4.296256 2.474620 13 C 3.644172 3.959967 3.374917 2.141508 3.402521 14 H 4.268453 4.718709 3.807638 2.458926 4.281939 15 H 3.291367 3.454173 3.940068 3.626728 1.809795 16 H 4.245960 3.215917 3.682793 1.827964 3.690753 11 12 13 14 15 11 C 0.000000 12 H 1.085934 0.000000 13 C 1.416766 2.165803 0.000000 14 H 2.160618 2.469822 1.087660 0.000000 15 H 2.112153 3.050703 2.680398 3.754717 0.000000 16 H 2.764191 3.827181 2.152320 3.075906 2.026131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742265 -0.294623 -0.157984 2 6 0 0.058460 -1.306719 0.562285 3 6 0 -1.160087 1.232199 0.484966 4 6 0 1.475523 1.084113 -0.210172 5 1 0 2.471675 -0.630021 0.581434 6 1 0 1.887075 -0.794036 -1.115809 7 1 0 2.036608 1.702133 0.494382 8 1 0 1.488009 1.518654 -1.211001 9 1 0 -1.509370 2.253596 0.335917 10 1 0 0.430430 -2.329232 0.633622 11 6 0 -0.981209 -1.056856 -0.342148 12 1 0 -1.254854 -1.788996 -1.096033 13 6 0 -1.533326 0.246161 -0.409527 14 1 0 -2.179580 0.496138 -1.247901 15 1 0 -0.052837 -0.840811 1.542696 16 1 0 -0.926912 0.986919 1.518171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5053796 3.0342174 2.1565316 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3438385214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.520309472 A.U. after 14 cycles Convg = 0.3813D-08 -V/T = 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301077 0.005564460 -0.001688090 2 6 0.008988656 -0.010120125 0.004845043 3 6 -0.003711610 0.007116797 0.006374295 4 6 -0.016667860 -0.015449969 -0.001704418 5 1 0.008660031 0.002723674 -0.001966291 6 1 0.009555101 0.001508351 0.000509935 7 1 0.010909366 0.009736510 -0.002924224 8 1 0.011072943 0.011973860 0.001315325 9 1 0.000050736 -0.001865668 0.000010863 10 1 -0.001371975 -0.000047028 0.000802577 11 6 -0.002016284 0.011182090 -0.005187366 12 1 -0.003207850 -0.001874342 0.001875419 13 6 0.003429584 -0.010432266 -0.004952511 14 1 -0.003429076 -0.000144787 0.001526361 15 1 -0.012337340 -0.004418699 0.000242256 16 1 -0.009623344 -0.005452856 0.000920826 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667860 RMS 0.006721896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007954382 RMS 0.002513968 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03029 0.00009 0.00049 0.00479 0.00700 Eigenvalues --- 0.00962 0.01108 0.01279 0.01395 0.01700 Eigenvalues --- 0.01882 0.01994 0.02529 0.02729 0.03063 Eigenvalues --- 0.03255 0.03548 0.03814 0.04072 0.05433 Eigenvalues --- 0.06299 0.06767 0.07136 0.08887 0.09401 Eigenvalues --- 0.09742 0.10846 0.14010 0.16746 0.20050 Eigenvalues --- 0.21138 0.22752 0.22917 0.23883 0.25422 Eigenvalues --- 0.26357 0.29169 0.29193 0.29897 0.30244 Eigenvalues --- 0.40064 0.40099 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R6 R7 1 0.46058 0.44568 0.33221 0.22539 0.21310 R5 R18 D55 D54 A14 1 0.21164 0.20749 0.15471 0.13894 -0.13829 RFO step: Lambda0=5.908340560D-04 Lambda=-1.85616244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.03104614 RMS(Int)= 0.00104106 Iteration 2 RMS(Cart)= 0.00071456 RMS(Int)= 0.00073403 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00073403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95415 -0.00533 0.00000 0.02307 0.02356 3.97771 R2 2.65558 0.00082 0.00000 -0.01108 -0.01114 2.64444 R3 2.06255 -0.00106 0.00000 -0.00349 -0.00349 2.05906 R4 2.05955 -0.00119 0.00000 -0.00431 -0.00431 2.05524 R5 4.81312 -0.00110 0.00000 0.02101 0.02118 4.83431 R6 4.78554 -0.00795 0.00000 -0.09111 -0.09127 4.69426 R7 5.45108 0.00294 0.00000 0.05784 0.05743 5.50851 R8 2.06057 -0.00105 0.00000 -0.00366 -0.00354 2.05703 R9 2.64652 -0.00158 0.00000 -0.01217 -0.01204 2.63448 R10 2.06202 0.00101 0.00000 -0.00344 -0.00301 2.05901 R11 5.15850 -0.00515 0.00000 -0.04454 -0.04456 5.11394 R12 2.05925 -0.00123 0.00000 -0.00135 -0.00121 2.05804 R13 2.61281 0.00027 0.00000 0.00054 0.00058 2.61339 R14 2.05455 0.00098 0.00000 0.00139 0.00162 2.05616 R15 2.06418 -0.00166 0.00000 -0.00523 -0.00523 2.05895 R16 2.06200 -0.00165 0.00000 -0.00549 -0.00549 2.05651 R17 6.14539 -0.00203 0.00000 -0.02166 -0.02174 6.12364 R18 5.59573 -0.00671 0.00000 -0.13272 -0.13302 5.46271 R19 2.05212 0.00112 0.00000 0.00246 0.00246 2.05458 R20 2.67730 -0.00426 0.00000 0.00326 0.00340 2.68070 R21 2.05538 0.00101 0.00000 0.00219 0.00219 2.05757 A1 1.72738 -0.00371 0.00000 -0.05544 -0.05515 1.67223 A2 1.75971 -0.00399 0.00000 -0.05434 -0.05408 1.70563 A3 2.04149 0.00155 0.00000 0.01625 0.01558 2.05707 A4 2.02881 0.00022 0.00000 0.02226 0.02203 2.05083 A5 2.34273 0.00355 0.00000 0.02215 0.02196 2.36469 A6 1.67297 0.00314 0.00000 0.01685 0.01721 1.69018 A7 1.94526 0.00071 0.00000 0.02114 0.01877 1.96404 A8 1.45874 -0.00357 0.00000 -0.04973 -0.04905 1.40969 A9 1.52326 -0.00367 0.00000 -0.05959 -0.05963 1.46363 A10 1.54632 -0.00365 0.00000 -0.05244 -0.05197 1.49435 A11 2.19637 -0.00280 0.00000 -0.04075 -0.04118 2.15519 A12 0.72859 0.00066 0.00000 0.00840 0.00776 0.73636 A13 1.86376 -0.00466 0.00000 -0.02819 -0.02805 1.83570 A14 2.24870 0.00182 0.00000 -0.01072 -0.01084 2.23786 A15 1.61469 -0.00492 0.00000 -0.02561 -0.02528 1.58941 A16 1.50757 -0.00137 0.00000 -0.05210 -0.05151 1.45606 A17 2.05195 0.00276 0.00000 0.02356 0.02297 2.07492 A18 1.95671 -0.00014 0.00000 0.01682 0.01522 1.97193 A19 2.01346 0.00051 0.00000 0.02628 0.02413 2.03759 A20 1.62803 -0.00367 0.00000 -0.00693 -0.00682 1.62121 A21 2.08683 0.00136 0.00000 0.00499 0.00477 2.09160 A22 1.99346 -0.00093 0.00000 0.00945 0.00919 2.00265 A23 2.10809 0.00087 0.00000 0.00456 0.00400 2.11209 A24 1.79983 -0.00075 0.00000 0.00029 0.00022 1.80005 A25 2.01933 0.00217 0.00000 0.02858 0.02745 2.04678 A26 2.00712 0.00233 0.00000 0.03569 0.03468 2.04180 A27 2.11861 -0.00115 0.00000 -0.00084 -0.00093 2.11767 A28 1.67109 -0.00013 0.00000 0.00267 0.00301 1.67410 A29 1.05004 0.00231 0.00000 0.01340 0.01321 1.06325 A30 2.15143 -0.00018 0.00000 -0.02342 -0.02406 2.12738 A31 2.19113 -0.00117 0.00000 -0.01930 -0.01991 2.17123 A32 1.37167 0.00194 0.00000 0.01268 0.01247 1.38415 A33 0.94952 0.00296 0.00000 0.01605 0.01623 0.96576 A34 1.87654 -0.00256 0.00000 -0.05876 -0.05875 1.81779 A35 1.79570 -0.00386 0.00000 -0.07072 -0.07055 1.72515 A36 1.93951 0.00116 0.00000 0.03739 0.03206 1.97157 A37 1.73118 -0.00215 0.00000 -0.05413 -0.05390 1.67728 A38 1.62967 -0.00331 0.00000 -0.06659 -0.06682 1.56285 A39 1.59211 -0.00403 0.00000 -0.07360 -0.07346 1.51865 A40 2.16242 -0.00347 0.00000 -0.06321 -0.06338 2.09904 A41 0.59008 0.00011 0.00000 0.00700 0.00682 0.59690 A42 2.11194 -0.00228 0.00000 -0.01274 -0.01301 2.09893 A43 2.07613 0.00267 0.00000 0.01490 0.01486 2.09099 A44 2.08157 -0.00049 0.00000 -0.00711 -0.00723 2.07435 A45 2.11757 0.00386 0.00000 0.01827 0.01818 2.13575 A46 2.08881 -0.00282 0.00000 -0.01201 -0.01199 2.07683 A47 2.07098 -0.00106 0.00000 -0.00817 -0.00822 2.06275 D1 -3.07237 -0.00143 0.00000 -0.01693 -0.01756 -3.08993 D2 -1.08219 -0.00275 0.00000 -0.02425 -0.02270 -1.10489 D3 -2.03221 0.00102 0.00000 0.03768 0.03804 -1.99417 D4 0.01118 -0.00149 0.00000 -0.01933 -0.02002 -0.00884 D5 2.31045 0.00504 0.00000 0.10590 0.10727 2.41772 D6 -2.08462 0.00061 0.00000 0.03360 0.03390 -2.05071 D7 -1.67393 0.00195 0.00000 0.04951 0.04981 -1.62411 D8 1.89294 -0.00230 0.00000 -0.04390 -0.04402 1.84892 D9 -2.34686 -0.00481 0.00000 -0.10091 -0.10208 -2.44894 D10 -0.04759 0.00171 0.00000 0.02432 0.02521 -0.02238 D11 1.84053 -0.00271 0.00000 -0.04798 -0.04816 1.79238 D12 2.25122 -0.00138 0.00000 -0.03207 -0.03225 2.21898 D13 -0.13545 0.00009 0.00000 -0.00532 -0.00533 -0.14078 D14 1.90793 -0.00242 0.00000 -0.06233 -0.06338 1.84455 D15 -2.07599 0.00411 0.00000 0.06290 0.06391 -2.01208 D16 -0.18786 -0.00032 0.00000 -0.00940 -0.00946 -0.19732 D17 0.22283 0.00102 0.00000 0.00651 0.00645 0.22928 D18 -0.46283 -0.00136 0.00000 -0.01923 -0.01902 -0.48185 D19 1.58055 -0.00387 0.00000 -0.07624 -0.07707 1.50348 D20 -2.40336 0.00266 0.00000 0.04899 0.05022 -2.35315 D21 -0.51524 -0.00177 0.00000 -0.02331 -0.02315 -0.53839 D22 -0.10455 -0.00043 0.00000 -0.00740 -0.00724 -0.11179 D23 -3.13285 -0.00054 0.00000 -0.00918 -0.00922 3.14112 D24 -1.52333 -0.00234 0.00000 -0.06514 -0.06448 -1.58781 D25 1.67349 0.00228 0.00000 0.06616 0.06524 1.73873 D26 3.12656 -0.00102 0.00000 -0.01176 -0.01187 3.11469 D27 -2.70099 -0.00024 0.00000 0.00002 -0.00017 -2.70115 D28 0.89784 -0.00061 0.00000 -0.00866 -0.00856 0.88928 D29 2.50736 -0.00241 0.00000 -0.06462 -0.06381 2.44354 D30 -0.57901 0.00222 0.00000 0.06668 0.06591 -0.51310 D31 0.87407 -0.00109 0.00000 -0.01124 -0.01121 0.86286 D32 1.32970 -0.00031 0.00000 0.00055 0.00050 1.33020 D33 -1.11395 -0.00134 0.00000 -0.03528 -0.03537 -1.14933 D34 0.49556 -0.00314 0.00000 -0.09125 -0.09063 0.40493 D35 -2.59080 0.00149 0.00000 0.04005 0.03909 -2.55171 D36 -1.13773 -0.00182 0.00000 -0.03787 -0.03802 -1.17575 D37 -0.68209 -0.00103 0.00000 -0.02608 -0.02632 -0.70841 D38 1.74367 0.00099 0.00000 -0.00432 -0.00477 1.73890 D39 -1.22057 0.00165 0.00000 0.02854 0.02799 -1.19258 D40 2.15753 -0.00051 0.00000 -0.01929 -0.01929 2.13824 D41 -0.80671 0.00014 0.00000 0.01356 0.01347 -0.79323 D42 -0.23320 -0.00059 0.00000 0.00064 0.00119 -0.23201 D43 3.08575 0.00007 0.00000 0.03349 0.03395 3.11970 D44 -2.60404 -0.00435 0.00000 -0.08851 -0.08923 -2.69327 D45 0.71490 -0.00369 0.00000 -0.05566 -0.05646 0.65844 D46 -0.85585 0.00184 0.00000 0.01758 0.01755 -0.83830 D47 -0.92386 0.00209 0.00000 0.01451 0.01453 -0.90933 D48 -2.99770 0.00096 0.00000 0.01267 0.01329 -2.98440 D49 1.23679 0.00256 0.00000 0.02868 0.02844 1.26523 D50 1.02350 0.00064 0.00000 0.00516 0.00523 1.02873 D51 -2.00073 0.00099 0.00000 0.02489 0.02476 -1.97597 D52 3.01383 0.00132 0.00000 0.01788 0.01793 3.03177 D53 -0.01040 0.00167 0.00000 0.03760 0.03746 0.02706 D54 -0.60792 0.00418 0.00000 0.06553 0.06547 -0.54245 D55 2.65103 0.00453 0.00000 0.08525 0.08499 2.73603 D56 -0.11314 0.00055 0.00000 0.00290 0.00245 -0.11068 D57 2.91226 0.00008 0.00000 -0.01690 -0.01719 2.89508 D58 -3.08051 0.00139 0.00000 0.03581 0.03540 -3.04511 D59 -0.05511 0.00092 0.00000 0.01601 0.01576 -0.03935 Item Value Threshold Converged? Maximum Force 0.007954 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.140926 0.001800 NO RMS Displacement 0.031017 0.001200 NO Predicted change in Energy=-9.332610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070546 -0.485932 0.090215 2 6 0 2.019768 -0.251339 0.011421 3 6 0 1.331500 2.519638 0.029596 4 6 0 -0.717159 0.751740 -0.000972 5 1 0 -0.138182 -1.159889 -0.763279 6 1 0 -0.122978 -1.011143 1.041133 7 1 0 -1.245277 0.971992 -0.928174 8 1 0 -1.249434 1.097147 0.883159 9 1 0 0.941951 3.532689 0.119327 10 1 0 2.357854 -1.286020 0.005658 11 6 0 2.337983 0.555014 1.103239 12 1 0 2.719491 0.111099 2.019468 13 6 0 1.930254 1.913628 1.118996 14 1 0 1.979775 2.454544 2.062649 15 1 0 2.062533 0.215695 -0.972063 16 1 0 1.574168 2.213305 -0.985874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.104912 0.000000 3 C 3.317056 2.855234 0.000000 4 C 1.399377 2.914977 2.706178 0.000000 5 H 1.089608 2.466247 4.040735 2.137908 0.000000 6 H 1.087585 2.495790 3.950333 2.132321 1.810597 7 H 2.131350 3.611080 3.154728 1.089552 2.407855 8 H 2.127129 3.642256 3.068106 1.088261 3.006635 9 H 4.144311 3.936013 1.089069 3.240493 4.895505 10 H 2.558205 1.088531 3.941702 3.688931 2.614836 11 C 2.812614 1.394107 2.454683 3.254517 3.543470 12 H 3.444237 2.157134 3.418650 4.037717 4.186334 13 C 3.289297 2.433478 1.382949 3.100501 4.155465 14 H 4.091541 3.395724 2.134901 3.798884 5.053290 15 H 2.484097 1.089582 2.616464 2.992832 2.603645 16 H 3.339002 2.695854 1.088076 2.890741 3.789476 6 7 8 9 10 6 H 0.000000 7 H 3.011736 0.000000 8 H 2.395568 1.815656 0.000000 9 H 4.757122 3.526811 3.364145 0.000000 10 H 2.702275 4.353529 4.411578 5.023710 0.000000 11 C 2.917710 4.140081 3.634819 3.432716 2.143475 12 H 3.208768 5.014890 4.244509 4.298542 2.477530 13 C 3.574368 3.893787 3.291303 2.144164 3.414691 14 H 4.180436 4.641545 3.696148 2.452748 4.285554 15 H 3.214739 3.393452 3.897170 3.667327 1.816123 16 H 4.169668 3.081146 3.565365 1.833560 3.720562 11 12 13 14 15 11 C 0.000000 12 H 1.087236 0.000000 13 C 1.418564 2.163991 0.000000 14 H 2.158007 2.457800 1.088817 0.000000 15 H 2.120823 3.064603 2.696850 3.772104 0.000000 16 H 2.774481 3.842280 2.155709 3.084835 2.056487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724946 -0.274430 -0.171348 2 6 0 0.064829 -1.342252 0.559694 3 6 0 -1.151837 1.239778 0.487554 4 6 0 1.458124 1.098625 -0.213572 5 1 0 2.427053 -0.633844 0.580391 6 1 0 1.827587 -0.795556 -1.120417 7 1 0 1.964688 1.728355 0.517151 8 1 0 1.392173 1.558848 -1.197521 9 1 0 -1.518113 2.254714 0.339841 10 1 0 0.459252 -2.355533 0.610599 11 6 0 -0.969039 -1.066159 -0.333851 12 1 0 -1.226194 -1.780715 -1.111902 13 6 0 -1.515805 0.241258 -0.397336 14 1 0 -2.146922 0.494052 -1.247813 15 1 0 0.014306 -0.855965 1.533430 16 1 0 -0.861135 1.004724 1.509391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4267265 3.1072852 2.1711335 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7668801338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758304. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529479091 A.U. after 13 cycles Convg = 0.9193D-08 -V/T = 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005072570 0.005325136 -0.001513895 2 6 0.008294709 -0.002872170 0.002898177 3 6 0.000003948 0.001342911 0.007248746 4 6 -0.010875315 -0.015222019 -0.001187207 5 1 0.005577659 0.002055038 -0.001599834 6 1 0.005934754 0.001206963 0.000455078 7 1 0.008793103 0.007603809 -0.002308250 8 1 0.008933623 0.008859570 0.000791216 9 1 -0.000387086 -0.001888339 0.000019274 10 1 -0.000825245 -0.000415044 0.001060041 11 6 -0.001183818 0.007983443 -0.004242733 12 1 -0.002217461 -0.000903532 0.001014325 13 6 0.001245764 -0.005216456 -0.006079859 14 1 -0.002137185 -0.000378469 0.000690374 15 1 -0.008140956 -0.003760908 0.000769850 16 1 -0.007943925 -0.003719932 0.001984696 ------------------------------------------------------------------- Cartesian Forces: Max 0.015222019 RMS 0.005103398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005980756 RMS 0.001720053 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03144 -0.00089 0.00024 0.00485 0.00689 Eigenvalues --- 0.00953 0.01030 0.01308 0.01464 0.01756 Eigenvalues --- 0.01882 0.02072 0.02481 0.02701 0.03136 Eigenvalues --- 0.03242 0.03511 0.03820 0.04053 0.05414 Eigenvalues --- 0.06260 0.06729 0.07082 0.08889 0.09356 Eigenvalues --- 0.09722 0.10719 0.13979 0.16693 0.20060 Eigenvalues --- 0.21119 0.22752 0.22913 0.23881 0.25389 Eigenvalues --- 0.26306 0.29027 0.29169 0.29883 0.30076 Eigenvalues --- 0.40063 0.40100 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R6 1 0.45500 0.43929 0.31200 0.21718 0.21511 R7 R18 D55 D44 D54 1 0.21474 0.17144 0.16265 -0.14697 0.14507 RFO step: Lambda0=1.630613601D-05 Lambda=-1.28627153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02586032 RMS(Int)= 0.00039603 Iteration 2 RMS(Cart)= 0.00030422 RMS(Int)= 0.00024182 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97771 -0.00113 0.00000 0.06187 0.06184 4.03955 R2 2.64444 -0.00273 0.00000 -0.02299 -0.02303 2.62141 R3 2.05906 -0.00036 0.00000 -0.00137 -0.00137 2.05769 R4 2.05524 -0.00047 0.00000 -0.00157 -0.00157 2.05366 R5 4.83431 0.00026 0.00000 0.05364 0.05374 4.88805 R6 4.69426 -0.00459 0.00000 0.00353 0.00355 4.69781 R7 5.50851 0.00055 0.00000 0.03133 0.03118 5.53969 R8 2.05703 -0.00065 0.00000 -0.00169 -0.00169 2.05533 R9 2.63448 -0.00182 0.00000 -0.01133 -0.01124 2.62324 R10 2.05901 -0.00022 0.00000 -0.00262 -0.00244 2.05657 R11 5.11394 -0.00310 0.00000 -0.13995 -0.13989 4.97405 R12 2.05804 -0.00070 0.00000 0.00182 0.00175 2.05980 R13 2.61339 -0.00390 0.00000 -0.01444 -0.01443 2.59897 R14 2.05616 -0.00011 0.00000 0.00090 0.00056 2.05672 R15 2.05895 -0.00076 0.00000 -0.00390 -0.00390 2.05506 R16 2.05651 -0.00091 0.00000 -0.00458 -0.00458 2.05193 R17 6.12364 -0.00207 0.00000 -0.12391 -0.12386 5.99978 R18 5.46271 -0.00598 0.00000 -0.16635 -0.16638 5.29633 R19 2.05458 0.00044 0.00000 0.00054 0.00054 2.05512 R20 2.68070 -0.00407 0.00000 -0.01580 -0.01571 2.66499 R21 2.05757 0.00031 0.00000 0.00002 0.00002 2.05758 A1 1.67223 -0.00219 0.00000 -0.01583 -0.01568 1.65655 A2 1.70563 -0.00227 0.00000 -0.02166 -0.02150 1.68413 A3 2.05707 0.00094 0.00000 0.00728 0.00702 2.06409 A4 2.05083 0.00000 0.00000 0.01322 0.01306 2.06389 A5 2.36469 0.00176 0.00000 -0.00867 -0.00881 2.35587 A6 1.69018 0.00179 0.00000 0.00136 0.00146 1.69164 A7 1.96404 0.00055 0.00000 0.00640 0.00593 1.96997 A8 1.40969 -0.00199 0.00000 -0.00687 -0.00670 1.40298 A9 1.46363 -0.00227 0.00000 -0.02141 -0.02133 1.44231 A10 1.49435 -0.00198 0.00000 -0.02285 -0.02276 1.47159 A11 2.15519 -0.00174 0.00000 -0.02144 -0.02154 2.13364 A12 0.73636 0.00016 0.00000 -0.00429 -0.00441 0.73194 A13 1.83570 -0.00223 0.00000 -0.01884 -0.01896 1.81674 A14 2.23786 0.00008 0.00000 -0.00680 -0.00674 2.23112 A15 1.58941 -0.00228 0.00000 -0.02105 -0.02107 1.56833 A16 1.45606 -0.00109 0.00000 -0.01781 -0.01763 1.43843 A17 2.07492 0.00187 0.00000 0.01328 0.01297 2.08789 A18 1.97193 0.00005 0.00000 0.00607 0.00568 1.97762 A19 2.03759 0.00010 0.00000 0.01197 0.01145 2.04904 A20 1.62121 -0.00107 0.00000 0.02115 0.02133 1.64253 A21 2.09160 0.00075 0.00000 -0.00318 -0.00314 2.08846 A22 2.00265 -0.00094 0.00000 -0.00260 -0.00265 2.00000 A23 2.11209 0.00100 0.00000 0.00267 0.00260 2.11469 A24 1.80005 -0.00057 0.00000 0.01881 0.01874 1.81879 A25 2.04678 0.00096 0.00000 0.01135 0.01135 2.05813 A26 2.04180 0.00134 0.00000 0.01732 0.01730 2.05909 A27 2.11767 -0.00070 0.00000 0.02518 0.02525 2.14292 A28 1.67410 0.00006 0.00000 0.01640 0.01614 1.69024 A29 1.06325 0.00048 0.00000 0.00832 0.00817 1.07142 A30 2.12738 -0.00063 0.00000 -0.01692 -0.01740 2.10997 A31 2.17123 -0.00104 0.00000 -0.00747 -0.00803 2.16320 A32 1.38415 0.00037 0.00000 0.01476 0.01475 1.39890 A33 0.96576 0.00117 0.00000 0.00960 0.00944 0.97520 A34 1.81779 -0.00168 0.00000 -0.04438 -0.04438 1.77342 A35 1.72515 -0.00273 0.00000 -0.03656 -0.03673 1.68842 A36 1.97157 0.00106 0.00000 0.01253 0.01080 1.98237 A37 1.67728 -0.00142 0.00000 -0.04601 -0.04601 1.63127 A38 1.56285 -0.00244 0.00000 -0.05284 -0.05302 1.50983 A39 1.51865 -0.00279 0.00000 -0.04225 -0.04230 1.47634 A40 2.09904 -0.00256 0.00000 -0.02652 -0.02647 2.07256 A41 0.59690 -0.00001 0.00000 0.01399 0.01425 0.61115 A42 2.09893 -0.00107 0.00000 -0.00581 -0.00598 2.09295 A43 2.09099 0.00137 0.00000 0.00609 0.00626 2.09725 A44 2.07435 -0.00039 0.00000 -0.00306 -0.00318 2.07117 A45 2.13575 0.00230 0.00000 0.00426 0.00438 2.14013 A46 2.07683 -0.00165 0.00000 -0.00503 -0.00511 2.07172 A47 2.06275 -0.00069 0.00000 -0.00096 -0.00109 2.06166 D1 -3.08993 -0.00135 0.00000 -0.02072 -0.02065 -3.11058 D2 -1.10489 -0.00159 0.00000 -0.02092 -0.02077 -1.12566 D3 -1.99417 0.00075 0.00000 0.02035 0.02037 -1.97380 D4 -0.00884 -0.00122 0.00000 -0.01596 -0.01609 -0.02493 D5 2.41772 0.00380 0.00000 0.04558 0.04583 2.46355 D6 -2.05071 0.00057 0.00000 0.01854 0.01863 -2.03209 D7 -1.62411 0.00139 0.00000 0.03388 0.03422 -1.58989 D8 1.84892 -0.00160 0.00000 -0.02073 -0.02089 1.82803 D9 -2.44894 -0.00357 0.00000 -0.05705 -0.05735 -2.50628 D10 -0.02238 0.00145 0.00000 0.00449 0.00458 -0.01780 D11 1.79238 -0.00178 0.00000 -0.02254 -0.02263 1.76975 D12 2.21898 -0.00096 0.00000 -0.00720 -0.00703 2.21195 D13 -0.14078 0.00008 0.00000 0.01046 0.01032 -0.13046 D14 1.84455 -0.00189 0.00000 -0.02586 -0.02614 1.81841 D15 -2.01208 0.00313 0.00000 0.03568 0.03578 -1.97630 D16 -0.19732 -0.00010 0.00000 0.00865 0.00858 -0.18875 D17 0.22928 0.00072 0.00000 0.02399 0.02417 0.25345 D18 -0.48185 -0.00081 0.00000 -0.00258 -0.00251 -0.48436 D19 1.50348 -0.00278 0.00000 -0.03890 -0.03897 1.46451 D20 -2.35315 0.00224 0.00000 0.02264 0.02295 -2.33019 D21 -0.53839 -0.00099 0.00000 -0.00439 -0.00425 -0.54264 D22 -0.11179 -0.00017 0.00000 0.01095 0.01134 -0.10045 D23 3.14112 -0.00063 0.00000 -0.01394 -0.01408 3.12703 D24 -1.58781 -0.00215 0.00000 -0.05710 -0.05683 -1.64464 D25 1.73873 0.00207 0.00000 0.02523 0.02499 1.76372 D26 3.11469 -0.00081 0.00000 -0.01451 -0.01454 3.10015 D27 -2.70115 -0.00015 0.00000 -0.00091 -0.00077 -2.70193 D28 0.88928 -0.00101 0.00000 -0.00684 -0.00692 0.88236 D29 2.44354 -0.00254 0.00000 -0.05000 -0.04967 2.39387 D30 -0.51310 0.00169 0.00000 0.03233 0.03215 -0.48095 D31 0.86286 -0.00120 0.00000 -0.00741 -0.00738 0.85548 D32 1.33020 -0.00054 0.00000 0.00619 0.00639 1.33658 D33 -1.14933 -0.00143 0.00000 -0.02208 -0.02231 -1.17163 D34 0.40493 -0.00295 0.00000 -0.06524 -0.06505 0.33988 D35 -2.55171 0.00127 0.00000 0.01709 0.01677 -2.53494 D36 -1.17575 -0.00161 0.00000 -0.02265 -0.02276 -1.19851 D37 -0.70841 -0.00095 0.00000 -0.00905 -0.00899 -0.71741 D38 1.73890 0.00072 0.00000 0.01293 0.01276 1.75166 D39 -1.19258 0.00122 0.00000 0.02854 0.02843 -1.16415 D40 2.13824 -0.00058 0.00000 0.00267 0.00269 2.14093 D41 -0.79323 -0.00009 0.00000 0.01827 0.01836 -0.77488 D42 -0.23201 0.00006 0.00000 0.02059 0.02080 -0.21121 D43 3.11970 0.00055 0.00000 0.03619 0.03647 -3.12701 D44 -2.69327 -0.00297 0.00000 -0.02842 -0.02869 -2.72196 D45 0.65844 -0.00247 0.00000 -0.01281 -0.01302 0.64542 D46 -0.83830 0.00116 0.00000 0.00724 0.00731 -0.83099 D47 -0.90933 0.00118 0.00000 0.00810 0.00812 -0.90121 D48 -2.98440 0.00109 0.00000 0.00560 0.00603 -2.97837 D49 1.26523 0.00143 0.00000 0.01859 0.01817 1.28340 D50 1.02873 0.00015 0.00000 0.00251 0.00238 1.03111 D51 -1.97597 0.00053 0.00000 0.01756 0.01739 -1.95858 D52 3.03177 0.00065 0.00000 0.02106 0.02108 3.05285 D53 0.02706 0.00103 0.00000 0.03612 0.03609 0.06315 D54 -0.54245 0.00261 0.00000 0.01211 0.01201 -0.53045 D55 2.73603 0.00299 0.00000 0.02716 0.02702 2.76304 D56 -0.11068 0.00048 0.00000 0.01715 0.01692 -0.09376 D57 2.89508 0.00003 0.00000 0.00190 0.00169 2.89677 D58 -3.04511 0.00105 0.00000 0.03289 0.03276 -3.01235 D59 -0.03935 0.00061 0.00000 0.01764 0.01752 -0.02183 Item Value Threshold Converged? Maximum Force 0.005981 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.116901 0.001800 NO RMS Displacement 0.025881 0.001200 NO Predicted change in Energy=-4.730508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077015 -0.472050 0.089565 2 6 0 2.048703 -0.259855 0.013496 3 6 0 1.291472 2.489275 0.036487 4 6 0 -0.697539 0.765623 0.003448 5 1 0 -0.134978 -1.138781 -0.769371 6 1 0 -0.113851 -1.001080 1.038142 7 1 0 -1.194229 1.022466 -0.929270 8 1 0 -1.207270 1.142336 0.885096 9 1 0 0.904270 3.504040 0.128251 10 1 0 2.373177 -1.297955 0.017612 11 6 0 2.345858 0.556306 1.096343 12 1 0 2.720720 0.118674 2.018654 13 6 0 1.915438 1.899190 1.110711 14 1 0 1.956340 2.441218 2.054150 15 1 0 2.068297 0.193521 -0.975666 16 1 0 1.512306 2.179241 -0.983151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137637 0.000000 3 C 3.262671 2.851604 0.000000 4 C 1.387192 2.931477 2.632154 0.000000 5 H 1.088880 2.480696 3.980824 2.130841 0.000000 6 H 1.086752 2.505186 3.893690 2.128972 1.812874 7 H 2.125975 3.612446 3.043505 1.087489 2.412172 8 H 2.125226 3.650642 2.962786 1.085836 3.015056 9 H 4.095572 3.935709 1.089998 3.174949 4.841648 10 H 2.586645 1.087635 3.938724 3.699709 2.633537 11 C 2.818054 1.388156 2.443643 3.240447 3.536772 12 H 3.449299 2.148383 3.404627 4.020459 4.184410 13 C 3.261195 2.425514 1.375314 3.055921 4.119246 14 H 4.059712 3.386532 2.124928 3.749143 5.016201 15 H 2.485974 1.088290 2.626481 2.989284 2.583023 16 H 3.272003 2.688906 1.088371 2.802697 3.710595 6 7 8 9 10 6 H 0.000000 7 H 3.022030 0.000000 8 H 2.411062 1.818367 0.000000 9 H 4.707503 3.417639 3.257156 0.000000 10 H 2.704611 4.359739 4.418953 5.022856 0.000000 11 C 2.911873 4.105195 3.607322 3.421186 2.145388 12 H 3.201569 4.983364 4.214493 4.281801 2.476245 13 C 3.540459 3.821020 3.221031 2.136172 3.409710 14 H 4.143353 4.565056 3.614169 2.438346 4.278160 15 H 3.200666 3.366509 3.884846 3.678741 1.817705 16 H 4.104199 2.943869 3.458557 1.833035 3.719343 11 12 13 14 15 11 C 0.000000 12 H 1.087521 0.000000 13 C 1.410250 2.154781 0.000000 14 H 2.149886 2.445353 1.088827 0.000000 15 H 2.121762 3.065487 2.699193 3.774184 0.000000 16 H 2.766409 3.836278 2.150628 3.080746 2.062102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710705 -0.300934 -0.185817 2 6 0 0.014113 -1.371161 0.552887 3 6 0 -1.071735 1.264771 0.486208 4 6 0 1.458634 1.062948 -0.210022 5 1 0 2.397985 -0.684993 0.566383 6 1 0 1.784849 -0.827263 -1.133715 7 1 0 1.942322 1.683610 0.540616 8 1 0 1.363488 1.546287 -1.177684 9 1 0 -1.415655 2.290015 0.349504 10 1 0 0.391649 -2.390866 0.577735 11 6 0 -1.005470 -1.038168 -0.328331 12 1 0 -1.286747 -1.730103 -1.118781 13 6 0 -1.491464 0.284589 -0.382446 14 1 0 -2.115375 0.567954 -1.228605 15 1 0 0.009736 -0.889686 1.528867 16 1 0 -0.760954 1.022777 1.500804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4112328 3.1875281 2.1991445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7922042386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.533914144 A.U. after 12 cycles Convg = 0.9654D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003737324 -0.001326494 -0.001218072 2 6 0.007863583 -0.002792966 0.000815002 3 6 -0.001949864 0.004943931 0.001012059 4 6 -0.011523092 -0.007761587 -0.001693531 5 1 0.005239924 0.001632459 -0.001545255 6 1 0.004979522 0.001091214 0.000620800 7 1 0.007274006 0.006732702 -0.002483450 8 1 0.007491619 0.007688351 0.001409236 9 1 -0.000981185 -0.002567521 -0.000187485 10 1 -0.000286440 -0.000529178 0.001197659 11 6 0.000876228 0.000918728 -0.001732215 12 1 -0.001609478 -0.000832205 0.000886088 13 6 0.001943334 -0.000410942 -0.000612832 14 1 -0.001403004 -0.000324613 0.000769237 15 1 -0.007120359 -0.003297421 0.000414890 16 1 -0.007057471 -0.003164460 0.002347869 ------------------------------------------------------------------- Cartesian Forces: Max 0.011523092 RMS 0.003940482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005419760 RMS 0.001410283 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03139 0.00022 0.00055 0.00486 0.00652 Eigenvalues --- 0.00949 0.01014 0.01310 0.01453 0.01755 Eigenvalues --- 0.01876 0.02025 0.02470 0.02685 0.03103 Eigenvalues --- 0.03235 0.03520 0.03825 0.04044 0.05416 Eigenvalues --- 0.06278 0.06746 0.07130 0.08889 0.09342 Eigenvalues --- 0.09727 0.10773 0.13979 0.16686 0.20096 Eigenvalues --- 0.21185 0.22752 0.23146 0.24078 0.25417 Eigenvalues --- 0.26520 0.29014 0.29169 0.29872 0.30011 Eigenvalues --- 0.40064 0.40102 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.46588 0.41870 0.29186 0.22661 0.21993 R6 D55 D44 D34 R18 1 0.21807 0.16521 -0.15132 -0.14746 0.14714 RFO step: Lambda0=8.697683683D-05 Lambda=-1.09845922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.02711739 RMS(Int)= 0.00047882 Iteration 2 RMS(Cart)= 0.00037154 RMS(Int)= 0.00030789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00030789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03955 -0.00081 0.00000 0.01645 0.01662 4.05617 R2 2.62141 0.00262 0.00000 0.01279 0.01276 2.63418 R3 2.05769 -0.00006 0.00000 -0.00127 -0.00127 2.05642 R4 2.05366 -0.00016 0.00000 -0.00165 -0.00165 2.05201 R5 4.88805 0.00010 0.00000 0.02792 0.02793 4.91598 R6 4.69781 -0.00389 0.00000 -0.06098 -0.06098 4.63683 R7 5.53969 0.00305 0.00000 0.02409 0.02398 5.56367 R8 2.05533 -0.00007 0.00000 0.00071 0.00077 2.05610 R9 2.62324 0.00031 0.00000 -0.00105 -0.00103 2.62220 R10 2.05657 -0.00001 0.00000 -0.00185 -0.00162 2.05495 R11 4.97405 -0.00172 0.00000 -0.12656 -0.12666 4.84739 R12 2.05980 -0.00141 0.00000 -0.00331 -0.00341 2.05639 R13 2.59897 0.00188 0.00000 0.01696 0.01703 2.61600 R14 2.05672 -0.00041 0.00000 -0.00174 -0.00201 2.05472 R15 2.05506 0.00040 0.00000 -0.00009 -0.00009 2.05496 R16 2.05193 0.00029 0.00000 -0.00113 -0.00113 2.05081 R17 5.99978 -0.00187 0.00000 -0.12507 -0.12501 5.87478 R18 5.29633 -0.00542 0.00000 -0.16769 -0.16772 5.12861 R19 2.05512 0.00053 0.00000 0.00095 0.00095 2.05607 R20 2.66499 0.00222 0.00000 0.01023 0.01029 2.67528 R21 2.05758 0.00045 0.00000 0.00063 0.00063 2.05822 A1 1.65655 -0.00166 0.00000 -0.02535 -0.02523 1.63132 A2 1.68413 -0.00174 0.00000 -0.01972 -0.01958 1.66454 A3 2.06409 0.00078 0.00000 0.00843 0.00815 2.07224 A4 2.06389 0.00021 0.00000 0.00534 0.00515 2.06904 A5 2.35587 0.00098 0.00000 -0.00277 -0.00291 2.35297 A6 1.69164 0.00090 0.00000 0.00024 0.00037 1.69201 A7 1.96997 0.00039 0.00000 0.01442 0.01388 1.98384 A8 1.40298 -0.00154 0.00000 -0.01782 -0.01768 1.38530 A9 1.44231 -0.00183 0.00000 -0.03325 -0.03310 1.40920 A10 1.47159 -0.00161 0.00000 -0.01863 -0.01850 1.45309 A11 2.13364 -0.00128 0.00000 -0.01234 -0.01250 2.12115 A12 0.73194 0.00028 0.00000 0.00303 0.00283 0.73478 A13 1.81674 -0.00112 0.00000 -0.00721 -0.00718 1.80957 A14 2.23112 0.00057 0.00000 0.00814 0.00803 2.23915 A15 1.56833 -0.00141 0.00000 -0.01214 -0.01207 1.55626 A16 1.43843 -0.00143 0.00000 -0.03422 -0.03390 1.40453 A17 2.08789 0.00079 0.00000 0.00430 0.00427 2.09216 A18 1.97762 0.00013 0.00000 0.00619 0.00602 1.98363 A19 2.04904 0.00046 0.00000 0.01398 0.01327 2.06231 A20 1.64253 -0.00059 0.00000 0.02251 0.02245 1.66498 A21 2.08846 0.00079 0.00000 0.00060 0.00071 2.08917 A22 2.00000 -0.00043 0.00000 0.00453 0.00443 2.00443 A23 2.11469 0.00051 0.00000 -0.00388 -0.00391 2.11078 A24 1.81879 0.00035 0.00000 0.01575 0.01578 1.83456 A25 2.05813 0.00075 0.00000 0.01384 0.01346 2.07159 A26 2.05909 0.00101 0.00000 0.01584 0.01558 2.07468 A27 2.14292 0.00017 0.00000 0.02237 0.02253 2.16545 A28 1.69024 0.00067 0.00000 0.01251 0.01230 1.70254 A29 1.07142 0.00141 0.00000 0.01588 0.01581 1.08723 A30 2.10997 -0.00055 0.00000 -0.01935 -0.01977 2.09021 A31 2.16320 -0.00094 0.00000 -0.01888 -0.01922 2.14398 A32 1.39890 0.00123 0.00000 0.02260 0.02266 1.42156 A33 0.97520 0.00177 0.00000 0.01584 0.01561 0.99081 A34 1.77342 -0.00192 0.00000 -0.04924 -0.04921 1.72421 A35 1.68842 -0.00262 0.00000 -0.04811 -0.04826 1.64016 A36 1.98237 0.00080 0.00000 0.01990 0.01744 1.99981 A37 1.63127 -0.00176 0.00000 -0.04992 -0.04977 1.58149 A38 1.50983 -0.00237 0.00000 -0.05705 -0.05717 1.45267 A39 1.47634 -0.00251 0.00000 -0.05217 -0.05216 1.42418 A40 2.07256 -0.00247 0.00000 -0.03698 -0.03683 2.03573 A41 0.61115 -0.00010 0.00000 0.01507 0.01536 0.62651 A42 2.09295 -0.00082 0.00000 -0.00399 -0.00403 2.08892 A43 2.09725 0.00099 0.00000 0.00451 0.00443 2.10169 A44 2.07117 -0.00026 0.00000 -0.00234 -0.00226 2.06891 A45 2.14013 0.00083 0.00000 0.00171 0.00167 2.14180 A46 2.07172 -0.00062 0.00000 -0.00124 -0.00122 2.07050 A47 2.06166 -0.00029 0.00000 -0.00229 -0.00235 2.05932 D1 -3.11058 -0.00059 0.00000 -0.01781 -0.01781 -3.12839 D2 -1.12566 -0.00071 0.00000 -0.01010 -0.00991 -1.13557 D3 -1.97380 0.00094 0.00000 0.02864 0.02867 -1.94513 D4 -0.02493 -0.00083 0.00000 -0.01470 -0.01495 -0.03988 D5 2.46355 0.00346 0.00000 0.07026 0.07072 2.53427 D6 -2.03209 0.00091 0.00000 0.02626 0.02631 -2.00577 D7 -1.58989 0.00142 0.00000 0.04198 0.04226 -1.54764 D8 1.82803 -0.00138 0.00000 -0.02089 -0.02102 1.80701 D9 -2.50628 -0.00315 0.00000 -0.06422 -0.06464 -2.57092 D10 -0.01780 0.00115 0.00000 0.02074 0.02103 0.00323 D11 1.76975 -0.00140 0.00000 -0.02326 -0.02338 1.74637 D12 2.21195 -0.00090 0.00000 -0.00755 -0.00743 2.20451 D13 -0.13046 0.00015 0.00000 0.00706 0.00690 -0.12357 D14 1.81841 -0.00162 0.00000 -0.03628 -0.03672 1.78169 D15 -1.97630 0.00268 0.00000 0.04868 0.04895 -1.92734 D16 -0.18875 0.00013 0.00000 0.00468 0.00454 -0.18420 D17 0.25345 0.00064 0.00000 0.02040 0.02048 0.27393 D18 -0.48436 -0.00060 0.00000 -0.00842 -0.00831 -0.49267 D19 1.46451 -0.00237 0.00000 -0.05175 -0.05193 1.41258 D20 -2.33019 0.00192 0.00000 0.03321 0.03374 -2.29645 D21 -0.54264 -0.00063 0.00000 -0.01079 -0.01067 -0.55331 D22 -0.10045 -0.00012 0.00000 0.00492 0.00527 -0.09518 D23 3.12703 -0.00032 0.00000 -0.00858 -0.00876 3.11827 D24 -1.64464 -0.00162 0.00000 -0.05142 -0.05111 -1.69575 D25 1.76372 0.00154 0.00000 0.03250 0.03209 1.79581 D26 3.10015 -0.00038 0.00000 -0.00985 -0.00993 3.09022 D27 -2.70193 -0.00029 0.00000 0.00210 0.00215 -2.69978 D28 0.88236 -0.00039 0.00000 -0.00762 -0.00770 0.87466 D29 2.39387 -0.00168 0.00000 -0.05046 -0.05005 2.34383 D30 -0.48095 0.00148 0.00000 0.03347 0.03315 -0.44780 D31 0.85548 -0.00045 0.00000 -0.00889 -0.00887 0.84660 D32 1.33658 -0.00036 0.00000 0.00306 0.00321 1.33979 D33 -1.17163 -0.00117 0.00000 -0.02609 -0.02636 -1.19799 D34 0.33988 -0.00247 0.00000 -0.06893 -0.06871 0.27118 D35 -2.53494 0.00069 0.00000 0.01500 0.01449 -2.52045 D36 -1.19851 -0.00124 0.00000 -0.02736 -0.02753 -1.22605 D37 -0.71741 -0.00114 0.00000 -0.01541 -0.01545 -0.73286 D38 1.75166 0.00033 0.00000 0.01534 0.01520 1.76685 D39 -1.16415 0.00083 0.00000 0.02490 0.02477 -1.13938 D40 2.14093 0.00012 0.00000 0.01201 0.01191 2.15284 D41 -0.77488 0.00061 0.00000 0.02158 0.02148 -0.75340 D42 -0.21121 0.00007 0.00000 0.00888 0.00889 -0.20232 D43 -3.12701 0.00056 0.00000 0.01845 0.01846 -3.10855 D44 -2.72196 -0.00228 0.00000 -0.03414 -0.03438 -2.75634 D45 0.64542 -0.00179 0.00000 -0.02458 -0.02481 0.62061 D46 -0.83099 0.00085 0.00000 0.01192 0.01193 -0.81907 D47 -0.90121 0.00098 0.00000 0.01350 0.01340 -0.88781 D48 -2.97837 0.00072 0.00000 0.01155 0.01212 -2.96625 D49 1.28340 0.00108 0.00000 0.01581 0.01529 1.29869 D50 1.03111 -0.00055 0.00000 -0.01036 -0.01058 1.02053 D51 -1.95858 0.00008 0.00000 0.00402 0.00375 -1.95484 D52 3.05285 -0.00018 0.00000 0.00248 0.00251 3.05536 D53 0.06315 0.00045 0.00000 0.01686 0.01684 0.07999 D54 -0.53045 0.00202 0.00000 0.00690 0.00683 -0.52361 D55 2.76304 0.00264 0.00000 0.02128 0.02116 2.78420 D56 -0.09376 0.00057 0.00000 0.01898 0.01869 -0.07507 D57 2.89677 -0.00008 0.00000 0.00476 0.00454 2.90130 D58 -3.01235 0.00113 0.00000 0.02865 0.02839 -2.98396 D59 -0.02183 0.00048 0.00000 0.01444 0.01424 -0.00759 Item Value Threshold Converged? Maximum Force 0.005420 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.126470 0.001800 NO RMS Displacement 0.027078 0.001200 NO Predicted change in Energy=-4.509026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073659 -0.466955 0.086216 2 6 0 2.063242 -0.276550 0.018551 3 6 0 1.246851 2.472703 0.040174 4 6 0 -0.683334 0.783698 0.001073 5 1 0 -0.108466 -1.125857 -0.779136 6 1 0 -0.098824 -0.992950 1.035862 7 1 0 -1.142432 1.077766 -0.939819 8 1 0 -1.161072 1.194967 0.884458 9 1 0 0.853282 3.482944 0.133364 10 1 0 2.384694 -1.315956 0.030429 11 6 0 2.353435 0.548957 1.095484 12 1 0 2.729007 0.116124 2.020361 13 6 0 1.906261 1.892096 1.109958 14 1 0 1.950753 2.435528 2.052813 15 1 0 2.046580 0.163641 -0.975666 16 1 0 1.445381 2.152012 -0.979622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.146434 0.000000 3 C 3.222957 2.867988 0.000000 4 C 1.393946 2.944166 2.565128 0.000000 5 H 1.088209 2.464537 3.931640 2.141402 0.000000 6 H 1.085878 2.494530 3.848764 2.137503 1.819884 7 H 2.140371 3.609570 2.935116 1.087439 2.439439 8 H 2.140477 3.648474 2.853685 1.085239 3.043312 9 H 4.057480 3.951074 1.088195 3.108798 4.795693 10 H 2.601425 1.088042 3.955846 3.717823 2.628190 11 C 2.818063 1.387609 2.457439 3.236481 3.518545 12 H 3.454828 2.145852 3.416342 4.020853 4.175040 13 C 3.245497 2.432867 1.384329 3.027239 4.090947 14 H 4.048475 3.392086 2.132505 3.725131 4.994376 15 H 2.453702 1.087434 2.646369 2.964949 2.519057 16 H 3.209748 2.697410 1.087309 2.713942 3.633052 6 7 8 9 10 6 H 0.000000 7 H 3.046358 0.000000 8 H 2.436857 1.828133 0.000000 9 H 4.664186 3.304463 3.139523 0.000000 10 H 2.698720 4.371717 4.427929 5.038379 0.000000 11 C 2.897345 4.079606 3.579611 3.432844 2.147840 12 H 3.193104 4.967441 4.193673 4.291222 2.475729 13 C 3.514163 3.762878 3.153628 2.143199 3.418461 14 H 4.121822 4.512999 3.547887 2.446592 4.283920 15 H 3.160175 3.317636 3.848730 3.697524 1.820921 16 H 4.041971 2.802208 3.344298 1.833221 3.732200 11 12 13 14 15 11 C 0.000000 12 H 1.088025 0.000000 13 C 1.415696 2.158662 0.000000 14 H 2.153551 2.446705 1.089162 0.000000 15 H 2.128918 3.073133 2.712393 3.787129 0.000000 16 H 2.774962 3.846094 2.155531 3.087304 2.077276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696420 -0.322253 -0.201807 2 6 0 -0.005366 -1.394157 0.547943 3 6 0 -1.007018 1.292489 0.484839 4 6 0 1.448667 1.049431 -0.215456 5 1 0 2.366648 -0.725246 0.554890 6 1 0 1.740344 -0.851091 -1.149188 7 1 0 1.902945 1.669715 0.553572 8 1 0 1.304389 1.546367 -1.169386 9 1 0 -1.329981 2.323078 0.351608 10 1 0 0.357701 -2.419798 0.556844 11 6 0 -1.028742 -1.030755 -0.315829 12 1 0 -1.334011 -1.712745 -1.106714 13 6 0 -1.482840 0.309215 -0.365532 14 1 0 -2.115836 0.603747 -1.201499 15 1 0 0.045784 -0.904799 1.517698 16 1 0 -0.664707 1.046957 1.487225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576268 3.2609745 2.2120789 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0103416259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538033520 A.U. after 12 cycles Convg = 0.8212D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005671984 0.004969338 -0.001327775 2 6 0.005465094 -0.001218724 0.000570514 3 6 0.002050610 -0.001777364 0.006174970 4 6 -0.004646270 -0.010314711 -0.001250738 5 1 0.003066009 0.001265014 -0.000923216 6 1 0.003064561 0.000570962 0.000302900 7 1 0.005736831 0.004765787 -0.001166277 8 1 0.005540130 0.005016562 0.000510981 9 1 -0.001474103 -0.001604331 0.000024546 10 1 -0.000335954 -0.000051137 0.001010635 11 6 -0.001071001 0.005599790 -0.001914285 12 1 -0.000987617 -0.000306193 0.000465560 13 6 0.000155551 -0.001681673 -0.005294247 14 1 -0.001029895 -0.000287019 0.000294772 15 1 -0.004377305 -0.002650634 0.000592895 16 1 -0.005484657 -0.002295668 0.001928765 ------------------------------------------------------------------- Cartesian Forces: Max 0.010314711 RMS 0.003357744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004758222 RMS 0.001161826 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03115 0.00015 0.00094 0.00501 0.00673 Eigenvalues --- 0.00928 0.00994 0.01306 0.01453 0.01753 Eigenvalues --- 0.01874 0.02039 0.02460 0.02664 0.03127 Eigenvalues --- 0.03224 0.03531 0.03847 0.04039 0.05397 Eigenvalues --- 0.06291 0.06760 0.07154 0.08903 0.09359 Eigenvalues --- 0.09734 0.10793 0.14010 0.16678 0.20171 Eigenvalues --- 0.21284 0.22752 0.23291 0.24233 0.25420 Eigenvalues --- 0.26823 0.28999 0.29168 0.29799 0.29956 Eigenvalues --- 0.40064 0.40104 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.47264 0.40027 0.27242 0.23363 0.22279 R6 D55 D44 D34 D54 1 0.21189 0.16651 -0.15719 -0.15539 0.14489 RFO step: Lambda0=1.439115737D-04 Lambda=-8.17884689D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.02624029 RMS(Int)= 0.00039491 Iteration 2 RMS(Cart)= 0.00034008 RMS(Int)= 0.00022575 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05617 0.00065 0.00000 0.02435 0.02432 4.08049 R2 2.63418 -0.00393 0.00000 -0.02256 -0.02255 2.61163 R3 2.05642 -0.00013 0.00000 -0.00064 -0.00064 2.05577 R4 2.05201 -0.00008 0.00000 -0.00045 -0.00045 2.05156 R5 4.91598 0.00083 0.00000 0.03190 0.03196 4.94794 R6 4.63683 -0.00217 0.00000 -0.02995 -0.02992 4.60691 R7 5.56367 -0.00056 0.00000 0.00218 0.00199 5.56566 R8 2.05610 -0.00075 0.00000 -0.00182 -0.00179 2.05432 R9 2.62220 -0.00023 0.00000 0.00267 0.00265 2.62485 R10 2.05495 -0.00048 0.00000 -0.00344 -0.00324 2.05172 R11 4.84739 -0.00167 0.00000 -0.13579 -0.13563 4.71176 R12 2.05639 0.00019 0.00000 0.00152 0.00140 2.05779 R13 2.61600 -0.00476 0.00000 -0.02065 -0.02057 2.59543 R14 2.05472 -0.00034 0.00000 -0.00163 -0.00200 2.05271 R15 2.05496 -0.00012 0.00000 -0.00104 -0.00104 2.05392 R16 2.05081 -0.00012 0.00000 -0.00120 -0.00120 2.04960 R17 5.87478 -0.00217 0.00000 -0.14193 -0.14188 5.73290 R18 5.12861 -0.00460 0.00000 -0.17553 -0.17556 4.95305 R19 2.05607 0.00018 0.00000 0.00046 0.00046 2.05653 R20 2.67528 -0.00297 0.00000 -0.01522 -0.01516 2.66011 R21 2.05822 0.00007 0.00000 -0.00011 -0.00011 2.05811 A1 1.63132 -0.00115 0.00000 -0.01387 -0.01376 1.61756 A2 1.66454 -0.00108 0.00000 -0.01496 -0.01487 1.64968 A3 2.07224 0.00050 0.00000 0.00568 0.00557 2.07781 A4 2.06904 -0.00014 0.00000 0.00795 0.00784 2.07688 A5 2.35297 0.00070 0.00000 -0.00505 -0.00528 2.34769 A6 1.69201 0.00103 0.00000 0.00481 0.00490 1.69691 A7 1.98384 0.00033 0.00000 0.00374 0.00347 1.98731 A8 1.38530 -0.00092 0.00000 -0.00407 -0.00395 1.38135 A9 1.40920 -0.00125 0.00000 -0.02322 -0.02313 1.38607 A10 1.45309 -0.00086 0.00000 -0.01906 -0.01892 1.43417 A11 2.12115 -0.00094 0.00000 -0.01294 -0.01310 2.10804 A12 0.73478 -0.00017 0.00000 -0.00134 -0.00144 0.73334 A13 1.80957 -0.00093 0.00000 -0.00664 -0.00687 1.80270 A14 2.23915 -0.00045 0.00000 0.00302 0.00300 2.24216 A15 1.55626 -0.00087 0.00000 -0.01268 -0.01279 1.54347 A16 1.40453 -0.00066 0.00000 -0.01505 -0.01491 1.38962 A17 2.09216 0.00112 0.00000 0.00448 0.00450 2.09666 A18 1.98363 0.00002 0.00000 0.00313 0.00303 1.98666 A19 2.06231 -0.00013 0.00000 0.00754 0.00727 2.06958 A20 1.66498 0.00044 0.00000 0.02962 0.02979 1.69477 A21 2.08917 0.00052 0.00000 0.00041 0.00050 2.08967 A22 2.00443 -0.00082 0.00000 -0.00440 -0.00452 1.99990 A23 2.11078 0.00094 0.00000 0.00557 0.00554 2.11632 A24 1.83456 -0.00037 0.00000 0.01608 0.01604 1.85061 A25 2.07159 0.00025 0.00000 0.01121 0.01103 2.08263 A26 2.07468 0.00068 0.00000 0.01399 0.01391 2.08859 A27 2.16545 -0.00015 0.00000 0.02603 0.02624 2.19169 A28 1.70254 0.00005 0.00000 0.01369 0.01339 1.71593 A29 1.08723 -0.00026 0.00000 0.01003 0.00991 1.09713 A30 2.09021 -0.00072 0.00000 -0.01561 -0.01599 2.07422 A31 2.14398 -0.00073 0.00000 -0.01428 -0.01467 2.12931 A32 1.42156 -0.00004 0.00000 0.01991 0.02003 1.44159 A33 0.99081 0.00021 0.00000 0.01226 0.01206 1.00287 A34 1.72421 -0.00088 0.00000 -0.04176 -0.04170 1.68251 A35 1.64016 -0.00159 0.00000 -0.03797 -0.03810 1.60206 A36 1.99981 0.00061 0.00000 0.00824 0.00653 2.00634 A37 1.58149 -0.00092 0.00000 -0.04573 -0.04565 1.53585 A38 1.45267 -0.00148 0.00000 -0.05170 -0.05178 1.40089 A39 1.42418 -0.00165 0.00000 -0.04302 -0.04307 1.38111 A40 2.03573 -0.00148 0.00000 -0.02632 -0.02614 2.00959 A41 0.62651 0.00010 0.00000 0.01652 0.01689 0.64341 A42 2.08892 -0.00025 0.00000 -0.00496 -0.00495 2.08397 A43 2.10169 0.00043 0.00000 0.00568 0.00558 2.10727 A44 2.06891 -0.00023 0.00000 -0.00154 -0.00147 2.06744 A45 2.14180 0.00112 0.00000 0.00098 0.00098 2.14278 A46 2.07050 -0.00081 0.00000 -0.00192 -0.00192 2.06858 A47 2.05932 -0.00037 0.00000 -0.00066 -0.00071 2.05861 D1 -3.12839 -0.00106 0.00000 -0.02514 -0.02513 3.12966 D2 -1.13557 -0.00099 0.00000 -0.02479 -0.02472 -1.16029 D3 -1.94513 0.00039 0.00000 0.01857 0.01855 -1.92659 D4 -0.03988 -0.00083 0.00000 -0.01685 -0.01702 -0.05690 D5 2.53427 0.00227 0.00000 0.04877 0.04903 2.58331 D6 -2.00577 0.00042 0.00000 0.01779 0.01780 -1.98797 D7 -1.54764 0.00081 0.00000 0.03381 0.03409 -1.51355 D8 1.80701 -0.00093 0.00000 -0.01281 -0.01293 1.79409 D9 -2.57092 -0.00214 0.00000 -0.04823 -0.04849 -2.61941 D10 0.00323 0.00096 0.00000 0.01739 0.01756 0.02079 D11 1.74637 -0.00089 0.00000 -0.01359 -0.01368 1.73270 D12 2.20451 -0.00050 0.00000 0.00243 0.00261 2.20712 D13 -0.12357 0.00005 0.00000 0.01442 0.01425 -0.10932 D14 1.78169 -0.00117 0.00000 -0.02101 -0.02132 1.76037 D15 -1.92734 0.00193 0.00000 0.04461 0.04473 -1.88261 D16 -0.18420 0.00008 0.00000 0.01363 0.01350 -0.17071 D17 0.27393 0.00047 0.00000 0.02965 0.02979 0.30372 D18 -0.49267 -0.00046 0.00000 -0.00504 -0.00495 -0.49763 D19 1.41258 -0.00168 0.00000 -0.04046 -0.04052 1.37206 D20 -2.29645 0.00142 0.00000 0.02516 0.02553 -2.27092 D21 -0.55331 -0.00043 0.00000 -0.00582 -0.00570 -0.55902 D22 -0.09518 -0.00004 0.00000 0.01020 0.01059 -0.08459 D23 3.11827 -0.00061 0.00000 -0.01964 -0.01980 3.09847 D24 -1.69575 -0.00149 0.00000 -0.05816 -0.05793 -1.75367 D25 1.79581 0.00128 0.00000 0.01481 0.01449 1.81030 D26 3.09022 -0.00054 0.00000 -0.01939 -0.01948 3.07074 D27 -2.69978 -0.00015 0.00000 -0.00558 -0.00548 -2.70526 D28 0.87466 -0.00105 0.00000 -0.01516 -0.01524 0.85942 D29 2.34383 -0.00193 0.00000 -0.05367 -0.05336 2.29046 D30 -0.44780 0.00084 0.00000 0.01929 0.01905 -0.42875 D31 0.84660 -0.00098 0.00000 -0.01490 -0.01492 0.83169 D32 1.33979 -0.00059 0.00000 -0.00110 -0.00092 1.33887 D33 -1.19799 -0.00117 0.00000 -0.02701 -0.02720 -1.22520 D34 0.27118 -0.00205 0.00000 -0.06552 -0.06533 0.20585 D35 -2.52045 0.00073 0.00000 0.00744 0.00708 -2.51337 D36 -1.22605 -0.00109 0.00000 -0.02675 -0.02688 -1.25293 D37 -0.73286 -0.00070 0.00000 -0.01295 -0.01288 -0.74574 D38 1.76685 0.00068 0.00000 0.02549 0.02542 1.79228 D39 -1.13938 0.00094 0.00000 0.02972 0.02971 -1.10966 D40 2.15284 -0.00037 0.00000 0.01612 0.01607 2.16891 D41 -0.75340 -0.00011 0.00000 0.02035 0.02036 -0.73303 D42 -0.20232 0.00027 0.00000 0.01988 0.01994 -0.18238 D43 -3.10855 0.00053 0.00000 0.02411 0.02423 -3.08432 D44 -2.75634 -0.00158 0.00000 -0.00893 -0.00911 -2.76545 D45 0.62061 -0.00133 0.00000 -0.00470 -0.00482 0.61579 D46 -0.81907 0.00048 0.00000 0.00695 0.00697 -0.81210 D47 -0.88781 0.00037 0.00000 0.00913 0.00910 -0.87871 D48 -2.96625 0.00071 0.00000 0.00651 0.00693 -2.95932 D49 1.29869 0.00054 0.00000 0.01218 0.01182 1.31050 D50 1.02053 -0.00024 0.00000 -0.01026 -0.01041 1.01012 D51 -1.95484 0.00024 0.00000 0.00119 0.00101 -1.95382 D52 3.05536 -0.00027 0.00000 -0.00098 -0.00092 3.05444 D53 0.07999 0.00020 0.00000 0.01047 0.01050 0.09049 D54 -0.52361 0.00121 0.00000 0.00209 0.00199 -0.52163 D55 2.78420 0.00168 0.00000 0.01354 0.01341 2.79761 D56 -0.07507 0.00049 0.00000 0.01789 0.01768 -0.05740 D57 2.90130 -0.00002 0.00000 0.00639 0.00620 2.90751 D58 -2.98396 0.00075 0.00000 0.02254 0.02240 -2.96156 D59 -0.00759 0.00023 0.00000 0.01104 0.01093 0.00334 Item Value Threshold Converged? Maximum Force 0.004758 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.117282 0.001800 NO RMS Displacement 0.026258 0.001200 NO Predicted change in Energy=-3.202840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076426 -0.452729 0.078940 2 6 0 2.075804 -0.287090 0.023590 3 6 0 1.210484 2.440929 0.052395 4 6 0 -0.662831 0.796278 0.001000 5 1 0 -0.099857 -1.102635 -0.793144 6 1 0 -0.096921 -0.985658 1.024551 7 1 0 -1.088248 1.126655 -0.943032 8 1 0 -1.115519 1.232887 0.884634 9 1 0 0.805059 3.447306 0.145231 10 1 0 2.391444 -1.327042 0.049111 11 6 0 2.358846 0.553880 1.092236 12 1 0 2.741833 0.130252 2.018623 13 6 0 1.897011 1.883589 1.103299 14 1 0 1.946529 2.433362 2.042151 15 1 0 2.041173 0.136378 -0.975543 16 1 0 1.383319 2.115808 -0.969545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.159305 0.000000 3 C 3.167033 2.862114 0.000000 4 C 1.382015 2.945220 2.493356 0.000000 5 H 1.087868 2.462858 3.871534 2.133887 0.000000 6 H 1.085639 2.492119 3.794191 2.131480 1.821458 7 H 2.136040 3.597813 2.828844 1.086887 2.443178 8 H 2.137793 3.638169 2.749959 1.084603 3.049782 9 H 3.998961 3.946556 1.088937 3.033720 4.733010 10 H 2.618338 1.087097 3.948706 3.720134 2.639380 11 C 2.823221 1.389010 2.441507 3.221814 3.513391 12 H 3.470565 2.144277 3.398574 4.013244 4.183449 13 C 3.225236 2.430964 1.373443 2.991672 4.062206 14 H 4.034361 3.390009 2.121544 3.695281 4.972914 15 H 2.437870 1.085722 2.656625 2.949703 2.480410 16 H 3.134894 2.690682 1.086250 2.621039 3.548141 6 7 8 9 10 6 H 0.000000 7 H 3.052209 0.000000 8 H 2.445212 1.830954 0.000000 9 H 4.608464 3.186589 3.023076 0.000000 10 H 2.694436 4.371868 4.421552 5.031924 0.000000 11 C 2.899232 4.043864 3.546175 3.418039 2.151056 12 H 3.208108 4.943049 4.169040 4.273586 2.474967 13 C 3.494931 3.697593 3.089752 2.134354 3.415250 14 H 4.111070 4.452939 3.486707 2.435024 4.279112 15 H 3.135409 3.282527 3.824565 3.707609 1.820495 16 H 3.973238 2.662286 3.234458 1.830300 3.729235 11 12 13 14 15 11 C 0.000000 12 H 1.088270 0.000000 13 C 1.407672 2.150752 0.000000 14 H 2.145879 2.436673 1.089103 0.000000 15 H 2.133292 3.075060 2.719396 3.793623 0.000000 16 H 2.764456 3.836293 2.148136 3.080318 2.085894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677701 -0.357977 -0.215462 2 6 0 -0.050019 -1.412681 0.536322 3 6 0 -0.921035 1.313103 0.480355 4 6 0 1.453413 1.005716 -0.215590 5 1 0 2.331684 -0.785676 0.541398 6 1 0 1.696284 -0.888351 -1.162548 7 1 0 1.890005 1.617078 0.569870 8 1 0 1.280694 1.521270 -1.154065 9 1 0 -1.201850 2.357678 0.354705 10 1 0 0.281548 -2.447829 0.518682 11 6 0 -1.071604 -0.993325 -0.306206 12 1 0 -1.417936 -1.655997 -1.096934 13 6 0 -1.464480 0.357899 -0.343416 14 1 0 -2.103318 0.681336 -1.164037 15 1 0 0.051680 -0.936013 1.506495 16 1 0 -0.552649 1.060093 1.470414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753573 3.3366831 2.2386658 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1629560022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540799089 A.U. after 12 cycles Convg = 0.9990D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001834709 -0.003915982 -0.000496975 2 6 0.004941190 0.001024054 0.002380872 3 6 -0.002936186 0.003662827 -0.002720433 4 6 -0.006535649 0.000423659 -0.001304345 5 1 0.002277076 0.000870619 -0.000681785 6 1 0.002122133 0.000373900 0.000207036 7 1 0.004158461 0.003580780 -0.000713492 8 1 0.003717460 0.003287127 0.000244337 9 1 -0.001436447 -0.001887261 -0.000081986 10 1 0.000072087 -0.000402370 0.001045253 11 6 0.000785126 -0.002320897 -0.002802116 12 1 -0.000680744 -0.000359542 0.000318081 13 6 0.003076096 -0.000321214 0.002786315 14 1 -0.000661954 -0.000247141 0.000510812 15 1 -0.003156222 -0.001878800 -0.000167540 16 1 -0.003907719 -0.001889757 0.001475968 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535649 RMS 0.002347808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004435438 RMS 0.000932820 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03108 -0.00014 0.00050 0.00501 0.00660 Eigenvalues --- 0.00951 0.01026 0.01303 0.01439 0.01767 Eigenvalues --- 0.01883 0.02037 0.02453 0.02666 0.03110 Eigenvalues --- 0.03234 0.03523 0.03846 0.04030 0.05406 Eigenvalues --- 0.06307 0.06775 0.07203 0.08910 0.09374 Eigenvalues --- 0.09740 0.10856 0.14056 0.16687 0.20364 Eigenvalues --- 0.21416 0.22753 0.23435 0.24478 0.25416 Eigenvalues --- 0.27201 0.29003 0.29168 0.29712 0.29957 Eigenvalues --- 0.40064 0.40106 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.47173 0.40102 0.27277 0.23436 0.21880 R6 D55 D44 D34 D54 1 0.21167 0.16629 -0.15737 -0.15366 0.14564 RFO step: Lambda0=5.516707649D-05 Lambda=-6.25176708D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.02515756 RMS(Int)= 0.00036209 Iteration 2 RMS(Cart)= 0.00033839 RMS(Int)= 0.00018495 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08049 0.00026 0.00000 0.05939 0.05957 4.14007 R2 2.61163 0.00371 0.00000 0.01802 0.01808 2.62971 R3 2.05577 -0.00002 0.00000 -0.00099 -0.00099 2.05478 R4 2.05156 -0.00004 0.00000 -0.00088 -0.00088 2.05068 R5 4.94794 0.00008 0.00000 0.05346 0.05347 5.00141 R6 4.60691 -0.00150 0.00000 0.00529 0.00535 4.61225 R7 5.56566 0.00268 0.00000 0.04094 0.04067 5.60633 R8 2.05432 0.00030 0.00000 0.00091 0.00091 2.05523 R9 2.62485 -0.00181 0.00000 -0.01730 -0.01731 2.60754 R10 2.05172 0.00015 0.00000 0.00133 0.00145 2.05316 R11 4.71176 -0.00098 0.00000 -0.13849 -0.13865 4.57311 R12 2.05779 -0.00048 0.00000 -0.00235 -0.00248 2.05531 R13 2.59543 0.00444 0.00000 0.02725 0.02749 2.62293 R14 2.05271 -0.00045 0.00000 -0.00096 -0.00144 2.05128 R15 2.05392 0.00008 0.00000 -0.00182 -0.00182 2.05210 R16 2.04960 -0.00003 0.00000 -0.00225 -0.00225 2.04735 R17 5.73290 -0.00170 0.00000 -0.15133 -0.15126 5.58164 R18 4.95305 -0.00323 0.00000 -0.15754 -0.15745 4.79560 R19 2.05653 0.00017 0.00000 0.00029 0.00029 2.05683 R20 2.66011 0.00207 0.00000 0.00321 0.00343 2.66354 R21 2.05811 0.00029 0.00000 0.00017 0.00017 2.05827 A1 1.61756 -0.00037 0.00000 -0.00384 -0.00386 1.61370 A2 1.64968 -0.00062 0.00000 -0.00338 -0.00330 1.64637 A3 2.07781 0.00013 0.00000 0.00187 0.00185 2.07966 A4 2.07688 0.00039 0.00000 0.00264 0.00244 2.07932 A5 2.34769 -0.00006 0.00000 -0.01863 -0.01864 2.32905 A6 1.69691 -0.00010 0.00000 -0.00804 -0.00794 1.68898 A7 1.98731 0.00010 0.00000 0.00821 0.00814 1.99546 A8 1.38135 -0.00030 0.00000 0.00216 0.00210 1.38345 A9 1.38607 -0.00063 0.00000 -0.01034 -0.01027 1.37581 A10 1.43417 -0.00071 0.00000 -0.00164 -0.00162 1.43255 A11 2.10804 -0.00044 0.00000 -0.00389 -0.00399 2.10405 A12 0.73334 0.00019 0.00000 -0.00545 -0.00551 0.72782 A13 1.80270 0.00035 0.00000 -0.00212 -0.00205 1.80065 A14 2.24216 0.00029 0.00000 0.00169 0.00157 2.24372 A15 1.54347 0.00004 0.00000 -0.00586 -0.00588 1.53759 A16 1.38962 -0.00096 0.00000 -0.02016 -0.01990 1.36972 A17 2.09666 -0.00021 0.00000 0.00226 0.00232 2.09898 A18 1.98666 0.00008 0.00000 -0.00082 -0.00100 1.98567 A19 2.06958 0.00057 0.00000 0.01386 0.01352 2.08310 A20 1.69477 -0.00001 0.00000 0.03356 0.03358 1.72835 A21 2.08967 0.00059 0.00000 -0.00251 -0.00218 2.08749 A22 1.99990 -0.00007 0.00000 0.00524 0.00494 2.00484 A23 2.11632 0.00002 0.00000 -0.00634 -0.00642 2.10990 A24 1.85061 0.00036 0.00000 0.02013 0.01999 1.87060 A25 2.08263 0.00037 0.00000 0.00360 0.00371 2.08634 A26 2.08859 0.00031 0.00000 0.00551 0.00552 2.09410 A27 2.19169 0.00041 0.00000 0.03009 0.03018 2.22187 A28 1.71593 0.00054 0.00000 0.01703 0.01659 1.73252 A29 1.09713 0.00070 0.00000 0.00841 0.00821 1.10534 A30 2.07422 -0.00027 0.00000 -0.02734 -0.02764 2.04658 A31 2.12931 -0.00056 0.00000 0.00013 -0.00003 2.12928 A32 1.44159 0.00075 0.00000 0.01886 0.01891 1.46051 A33 1.00287 0.00095 0.00000 0.00891 0.00857 1.01145 A34 1.68251 -0.00118 0.00000 -0.04333 -0.04327 1.63924 A35 1.60206 -0.00117 0.00000 -0.01530 -0.01538 1.58668 A36 2.00634 0.00024 0.00000 0.00877 0.00799 2.01433 A37 1.53585 -0.00109 0.00000 -0.04091 -0.04070 1.49515 A38 1.40089 -0.00141 0.00000 -0.05504 -0.05513 1.34575 A39 1.38111 -0.00121 0.00000 -0.02483 -0.02495 1.35615 A40 2.00959 -0.00110 0.00000 -0.00401 -0.00380 2.00579 A41 0.64341 0.00007 0.00000 0.01973 0.02017 0.66357 A42 2.08397 -0.00062 0.00000 -0.00142 -0.00144 2.08253 A43 2.10727 0.00093 0.00000 0.00304 0.00294 2.11021 A44 2.06744 -0.00038 0.00000 -0.00297 -0.00286 2.06458 A45 2.14278 -0.00056 0.00000 -0.00351 -0.00343 2.13936 A46 2.06858 0.00028 0.00000 -0.00121 -0.00130 2.06728 A47 2.05861 0.00020 0.00000 0.00139 0.00121 2.05982 D1 3.12966 -0.00010 0.00000 -0.01094 -0.01104 3.11862 D2 -1.16029 -0.00009 0.00000 -0.00338 -0.00353 -1.16382 D3 -1.92659 0.00065 0.00000 0.01166 0.01161 -1.91498 D4 -0.05690 -0.00039 0.00000 -0.02679 -0.02691 -0.08381 D5 2.58331 0.00172 0.00000 0.01519 0.01525 2.59856 D6 -1.98797 0.00054 0.00000 0.00514 0.00496 -1.98302 D7 -1.51355 0.00091 0.00000 0.02687 0.02716 -1.48639 D8 1.79409 -0.00052 0.00000 -0.01470 -0.01476 1.77932 D9 -2.61941 -0.00156 0.00000 -0.05314 -0.05328 -2.67269 D10 0.02079 0.00055 0.00000 -0.01116 -0.01112 0.00968 D11 1.73270 -0.00063 0.00000 -0.02122 -0.02141 1.71128 D12 2.20712 -0.00026 0.00000 0.00051 0.00079 2.20791 D13 -0.10932 0.00026 0.00000 0.00206 0.00197 -0.10735 D14 1.76037 -0.00078 0.00000 -0.03639 -0.03655 1.72382 D15 -1.88261 0.00132 0.00000 0.00559 0.00562 -1.87699 D16 -0.17071 0.00015 0.00000 -0.00447 -0.00468 -0.17539 D17 0.30372 0.00051 0.00000 0.01727 0.01752 0.32124 D18 -0.49763 -0.00011 0.00000 -0.00446 -0.00440 -0.50202 D19 1.37206 -0.00115 0.00000 -0.04291 -0.04291 1.32915 D20 -2.27092 0.00096 0.00000 -0.00093 -0.00075 -2.27167 D21 -0.55902 -0.00022 0.00000 -0.01098 -0.01105 -0.57006 D22 -0.08459 0.00015 0.00000 0.01075 0.01116 -0.07343 D23 3.09847 -0.00001 0.00000 -0.00820 -0.00846 3.09001 D24 -1.75367 -0.00093 0.00000 -0.04243 -0.04229 -1.79596 D25 1.81030 0.00064 0.00000 0.00627 0.00614 1.81644 D26 3.07074 -0.00014 0.00000 -0.01106 -0.01122 3.05951 D27 -2.70526 -0.00001 0.00000 0.00556 0.00564 -2.69962 D28 0.85942 0.00007 0.00000 -0.00658 -0.00684 0.85258 D29 2.29046 -0.00084 0.00000 -0.04081 -0.04066 2.24980 D30 -0.42875 0.00072 0.00000 0.00789 0.00777 -0.42098 D31 0.83169 -0.00006 0.00000 -0.00944 -0.00960 0.82209 D32 1.33887 0.00008 0.00000 0.00718 0.00727 1.34614 D33 -1.22520 -0.00063 0.00000 -0.02483 -0.02509 -1.25028 D34 0.20585 -0.00155 0.00000 -0.05906 -0.05891 0.14693 D35 -2.51337 0.00002 0.00000 -0.01036 -0.01048 -2.52385 D36 -1.25293 -0.00076 0.00000 -0.02769 -0.02785 -1.28078 D37 -0.74574 -0.00063 0.00000 -0.01107 -0.01098 -0.75672 D38 1.79228 -0.00006 0.00000 0.01613 0.01603 1.80831 D39 -1.10966 0.00033 0.00000 0.02304 0.02289 -1.08677 D40 2.16891 0.00033 0.00000 0.01632 0.01616 2.18507 D41 -0.73303 0.00072 0.00000 0.02323 0.02302 -0.71001 D42 -0.18238 0.00004 0.00000 0.01759 0.01756 -0.16482 D43 -3.08432 0.00043 0.00000 0.02450 0.02442 -3.05990 D44 -2.76545 -0.00084 0.00000 -0.01224 -0.01244 -2.77789 D45 0.61579 -0.00045 0.00000 -0.00533 -0.00558 0.61022 D46 -0.81210 0.00075 0.00000 0.01781 0.01771 -0.79439 D47 -0.87871 0.00091 0.00000 0.01582 0.01565 -0.86306 D48 -2.95932 0.00072 0.00000 0.02545 0.02556 -2.93376 D49 1.31050 0.00074 0.00000 0.02251 0.02221 1.33272 D50 1.01012 -0.00049 0.00000 -0.01101 -0.01124 0.99888 D51 -1.95382 0.00006 0.00000 0.01096 0.01062 -1.94320 D52 3.05444 -0.00061 0.00000 -0.00348 -0.00335 3.05109 D53 0.09049 -0.00005 0.00000 0.01849 0.01851 0.10900 D54 -0.52163 0.00083 0.00000 -0.01182 -0.01178 -0.53341 D55 2.79761 0.00138 0.00000 0.01015 0.01008 2.80769 D56 -0.05740 0.00026 0.00000 0.02301 0.02276 -0.03463 D57 2.90751 -0.00028 0.00000 0.00091 0.00075 2.90826 D58 -2.96156 0.00068 0.00000 0.02965 0.02938 -2.93218 D59 0.00334 0.00014 0.00000 0.00756 0.00736 0.01071 Item Value Threshold Converged? Maximum Force 0.004435 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.108313 0.001800 NO RMS Displacement 0.025116 0.001200 NO Predicted change in Energy=-2.181904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084825 -0.448632 0.077924 2 6 0 2.099880 -0.291937 0.030533 3 6 0 1.166664 2.417603 0.056799 4 6 0 -0.650278 0.820283 -0.003457 5 1 0 -0.104257 -1.094339 -0.796722 6 1 0 -0.108489 -0.977874 1.024995 7 1 0 -1.030931 1.176694 -0.955985 8 1 0 -1.098278 1.270705 0.874151 9 1 0 0.748596 3.416890 0.154623 10 1 0 2.409263 -1.334065 0.063361 11 6 0 2.377722 0.549596 1.088178 12 1 0 2.767626 0.131021 2.014159 13 6 0 1.898884 1.875160 1.103762 14 1 0 1.949795 2.426585 2.041673 15 1 0 2.043464 0.116683 -0.974605 16 1 0 1.326864 2.087796 -0.964891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190829 0.000000 3 C 3.127615 2.865866 0.000000 4 C 1.391584 2.966742 2.419988 0.000000 5 H 1.087345 2.487251 3.831120 2.143172 0.000000 6 H 1.085173 2.517212 3.754022 2.141172 1.825441 7 H 2.146106 3.596119 2.719376 1.085925 2.457984 8 H 2.148764 3.658108 2.667096 1.083412 3.061589 9 H 3.955090 3.949273 1.087623 2.953677 4.688667 10 H 2.646635 1.087578 3.952102 3.742522 2.667394 11 C 2.842747 1.379850 2.453540 3.230127 3.523576 12 H 3.495923 2.135310 3.409222 4.028390 4.201222 13 C 3.222957 2.426629 1.387992 2.972697 4.054915 14 H 4.032724 3.384903 2.133799 3.677383 4.967144 15 H 2.440699 1.086488 2.669608 2.948632 2.472028 16 H 3.084444 2.692870 1.085489 2.537722 3.493189 6 7 8 9 10 6 H 0.000000 7 H 3.068769 0.000000 8 H 2.461411 1.833786 0.000000 9 H 4.561369 3.068980 2.921434 0.000000 10 H 2.718581 4.379259 4.443540 5.033658 0.000000 11 C 2.918630 4.023775 3.556456 3.427382 2.144626 12 H 3.237303 4.933986 4.188521 4.281506 2.465869 13 C 3.489348 3.648866 3.066116 2.144984 3.412044 14 H 4.106155 4.408277 3.462646 2.446332 4.274028 15 H 3.134862 3.252057 3.823639 3.720646 1.820948 16 H 3.926603 2.527722 3.151353 1.831446 3.733366 11 12 13 14 15 11 C 0.000000 12 H 1.088426 0.000000 13 C 1.409485 2.150711 0.000000 14 H 2.148339 2.437051 1.089192 0.000000 15 H 2.134061 3.075277 2.726307 3.800310 0.000000 16 H 2.772265 3.844412 2.156790 3.089053 2.097355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654476 -0.453948 -0.231748 2 6 0 -0.155500 -1.425095 0.530220 3 6 0 -0.786251 1.369936 0.474140 4 6 0 1.492250 0.927992 -0.211034 5 1 0 2.280971 -0.925137 0.521780 6 1 0 1.632107 -0.974350 -1.183737 7 1 0 1.926845 1.505974 0.599088 8 1 0 1.337026 1.468860 -1.136858 9 1 0 -0.988519 2.430961 0.346711 10 1 0 0.112714 -2.478507 0.495442 11 6 0 -1.147041 -0.932412 -0.293245 12 1 0 -1.548996 -1.566191 -1.081552 13 6 0 -1.438693 0.446068 -0.330415 14 1 0 -2.063353 0.815176 -1.142756 15 1 0 0.010701 -0.962634 1.499221 16 1 0 -0.414947 1.090602 1.455156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3440471 3.3818036 2.2416320 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2057625674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542370852 A.U. after 12 cycles Convg = 0.6315D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003941566 0.004340018 -0.001021282 2 6 0.001467299 -0.004827797 -0.004712831 3 6 0.003599860 -0.003356888 0.005658327 4 6 0.000210693 -0.005232214 -0.000378004 5 1 0.002119033 0.000753810 -0.000534039 6 1 0.001377021 0.000225653 0.000176678 7 1 0.001983609 0.002107931 -0.000456081 8 1 0.002163229 0.002141713 0.000484474 9 1 -0.001606784 -0.001146336 -0.000047813 10 1 0.000235817 -0.000041032 0.000813150 11 6 -0.000161287 0.005043755 0.002909122 12 1 -0.000217929 -0.000069975 0.000291518 13 6 -0.002280813 0.002339972 -0.005109633 14 1 -0.000324469 -0.000086857 0.000059366 15 1 -0.002330132 -0.001439994 0.000700041 16 1 -0.002293582 -0.000751758 0.001167008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658327 RMS 0.002428428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005674009 RMS 0.000925779 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03112 -0.00018 0.00043 0.00504 0.00669 Eigenvalues --- 0.00948 0.01020 0.01302 0.01463 0.01819 Eigenvalues --- 0.01882 0.02024 0.02471 0.02654 0.03106 Eigenvalues --- 0.03247 0.03531 0.03858 0.04028 0.05447 Eigenvalues --- 0.06335 0.06802 0.07246 0.08926 0.09416 Eigenvalues --- 0.09741 0.10923 0.14171 0.16719 0.20761 Eigenvalues --- 0.21838 0.22753 0.23547 0.24689 0.25410 Eigenvalues --- 0.27612 0.29028 0.29168 0.29628 0.29965 Eigenvalues --- 0.40066 0.40107 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.46604 0.41384 0.28711 0.22738 0.21491 R6 D55 D44 D34 D54 1 0.20906 0.16518 -0.15687 -0.14677 0.14578 RFO step: Lambda0=7.675279425D-06 Lambda=-4.80028306D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.02458846 RMS(Int)= 0.00034594 Iteration 2 RMS(Cart)= 0.00028550 RMS(Int)= 0.00015688 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14007 0.00018 0.00000 0.06613 0.06604 4.20610 R2 2.62971 -0.00336 0.00000 -0.01955 -0.01960 2.61011 R3 2.05478 -0.00005 0.00000 -0.00117 -0.00117 2.05361 R4 2.05068 0.00001 0.00000 -0.00073 -0.00073 2.04995 R5 5.00141 0.00091 0.00000 0.08392 0.08395 5.08536 R6 4.61225 -0.00122 0.00000 0.01601 0.01595 4.62820 R7 5.60633 -0.00072 0.00000 0.03228 0.03220 5.63853 R8 2.05523 -0.00056 0.00000 -0.00097 -0.00096 2.05427 R9 2.60754 0.00461 0.00000 0.02357 0.02357 2.63111 R10 2.05316 -0.00057 0.00000 -0.00192 -0.00164 2.05152 R11 4.57311 -0.00065 0.00000 -0.12556 -0.12538 4.44773 R12 2.05531 0.00041 0.00000 -0.00055 -0.00066 2.05465 R13 2.62293 -0.00567 0.00000 -0.02907 -0.02896 2.59397 R14 2.05128 0.00007 0.00000 -0.00349 -0.00390 2.04738 R15 2.05210 0.00040 0.00000 0.00224 0.00224 2.05434 R16 2.04735 0.00039 0.00000 0.00190 0.00190 2.04925 R17 5.58164 -0.00170 0.00000 -0.16453 -0.16456 5.41708 R18 4.79560 -0.00227 0.00000 -0.13936 -0.13928 4.65632 R19 2.05683 0.00020 0.00000 0.00061 0.00061 2.05744 R20 2.66354 -0.00040 0.00000 0.00485 0.00496 2.66850 R21 2.05827 -0.00001 0.00000 -0.00037 -0.00037 2.05790 A1 1.61370 -0.00098 0.00000 -0.02007 -0.01985 1.59385 A2 1.64637 -0.00049 0.00000 -0.01221 -0.01220 1.63418 A3 2.07966 0.00045 0.00000 0.00802 0.00777 2.08744 A4 2.07932 -0.00036 0.00000 0.00943 0.00919 2.08851 A5 2.32905 0.00059 0.00000 -0.01563 -0.01571 2.31334 A6 1.68898 0.00091 0.00000 0.00156 0.00171 1.69068 A7 1.99546 0.00022 0.00000 0.00299 0.00262 1.99807 A8 1.38345 -0.00077 0.00000 -0.00541 -0.00536 1.37809 A9 1.37581 -0.00092 0.00000 -0.02531 -0.02517 1.35064 A10 1.43255 -0.00030 0.00000 -0.01579 -0.01566 1.41689 A11 2.10405 -0.00049 0.00000 -0.01567 -0.01582 2.08823 A12 0.72782 -0.00022 0.00000 -0.00771 -0.00772 0.72010 A13 1.80065 -0.00108 0.00000 -0.01674 -0.01687 1.78378 A14 2.24372 -0.00006 0.00000 0.00961 0.00951 2.25323 A15 1.53759 -0.00101 0.00000 -0.02113 -0.02119 1.51640 A16 1.36972 -0.00013 0.00000 -0.01156 -0.01142 1.35830 A17 2.09898 0.00095 0.00000 0.00145 0.00151 2.10049 A18 1.98567 0.00005 0.00000 0.00902 0.00897 1.99464 A19 2.08310 -0.00051 0.00000 0.00241 0.00206 2.08516 A20 1.72835 0.00085 0.00000 0.03224 0.03244 1.76080 A21 2.08749 0.00025 0.00000 0.00700 0.00705 2.09454 A22 2.00484 -0.00056 0.00000 -0.00461 -0.00478 2.00006 A23 2.10990 0.00065 0.00000 0.00011 0.00014 2.11004 A24 1.87060 -0.00008 0.00000 0.01997 0.01991 1.89051 A25 2.08634 -0.00011 0.00000 0.00374 0.00380 2.09014 A26 2.09410 0.00053 0.00000 0.00807 0.00812 2.10223 A27 2.22187 0.00027 0.00000 0.03513 0.03536 2.25724 A28 1.73252 -0.00016 0.00000 0.01205 0.01168 1.74420 A29 1.10534 0.00007 0.00000 0.00763 0.00754 1.11288 A30 2.04658 -0.00047 0.00000 -0.01951 -0.01964 2.02694 A31 2.12928 -0.00005 0.00000 0.00160 0.00136 2.13064 A32 1.46051 0.00039 0.00000 0.02252 0.02271 1.48322 A33 1.01145 -0.00007 0.00000 0.00352 0.00332 1.01477 A34 1.63924 -0.00019 0.00000 -0.03460 -0.03456 1.60468 A35 1.58668 -0.00088 0.00000 -0.01441 -0.01453 1.57215 A36 2.01433 0.00008 0.00000 0.00009 -0.00041 2.01392 A37 1.49515 -0.00052 0.00000 -0.04165 -0.04150 1.45365 A38 1.34575 -0.00036 0.00000 -0.04073 -0.04074 1.30501 A39 1.35615 -0.00084 0.00000 -0.02125 -0.02148 1.33467 A40 2.00579 -0.00071 0.00000 -0.00313 -0.00299 2.00280 A41 0.66357 0.00020 0.00000 0.01958 0.02006 0.68363 A42 2.08253 0.00036 0.00000 -0.00518 -0.00522 2.07730 A43 2.11021 -0.00054 0.00000 0.00704 0.00708 2.11728 A44 2.06458 0.00016 0.00000 -0.00310 -0.00310 2.06148 A45 2.13936 0.00083 0.00000 -0.00498 -0.00486 2.13450 A46 2.06728 -0.00054 0.00000 0.00487 0.00478 2.07205 A47 2.05982 -0.00034 0.00000 -0.00247 -0.00258 2.05725 D1 3.11862 -0.00090 0.00000 -0.02631 -0.02628 3.09234 D2 -1.16382 -0.00081 0.00000 -0.02637 -0.02630 -1.19012 D3 -1.91498 0.00012 0.00000 0.02590 0.02595 -1.88903 D4 -0.08381 -0.00022 0.00000 -0.00196 -0.00196 -0.08577 D5 2.59856 0.00102 0.00000 0.02718 0.02725 2.62581 D6 -1.98302 0.00045 0.00000 0.02755 0.02765 -1.95537 D7 -1.48639 0.00029 0.00000 0.03808 0.03836 -1.44803 D8 1.77932 -0.00055 0.00000 -0.01522 -0.01529 1.76403 D9 -2.67269 -0.00089 0.00000 -0.04308 -0.04320 -2.71589 D10 0.00968 0.00035 0.00000 -0.01394 -0.01399 -0.00432 D11 1.71128 -0.00021 0.00000 -0.01356 -0.01359 1.69769 D12 2.20791 -0.00038 0.00000 -0.00303 -0.00288 2.20503 D13 -0.10735 -0.00015 0.00000 0.01362 0.01341 -0.09394 D14 1.72382 -0.00048 0.00000 -0.01424 -0.01450 1.70933 D15 -1.87699 0.00076 0.00000 0.01491 0.01471 -1.86228 D16 -0.17539 0.00019 0.00000 0.01528 0.01511 -0.16028 D17 0.32124 0.00002 0.00000 0.02581 0.02582 0.34707 D18 -0.50202 -0.00043 0.00000 -0.00199 -0.00181 -0.50384 D19 1.32915 -0.00077 0.00000 -0.02986 -0.02972 1.29943 D20 -2.27167 0.00047 0.00000 -0.00071 -0.00051 -2.27218 D21 -0.57006 -0.00009 0.00000 -0.00034 -0.00011 -0.57018 D22 -0.07343 -0.00026 0.00000 0.01019 0.01060 -0.06283 D23 3.09001 -0.00072 0.00000 -0.02798 -0.02819 3.06182 D24 -1.79596 -0.00064 0.00000 -0.05573 -0.05572 -1.85168 D25 1.81644 0.00040 0.00000 -0.01311 -0.01327 1.80318 D26 3.05951 -0.00034 0.00000 -0.02395 -0.02415 3.03537 D27 -2.69962 -0.00053 0.00000 -0.01616 -0.01609 -2.71571 D28 0.85258 -0.00103 0.00000 -0.01477 -0.01485 0.83773 D29 2.24980 -0.00094 0.00000 -0.04251 -0.04238 2.20742 D30 -0.42098 0.00009 0.00000 0.00010 0.00007 -0.42091 D31 0.82209 -0.00064 0.00000 -0.01073 -0.01081 0.81128 D32 1.34614 -0.00084 0.00000 -0.00295 -0.00275 1.34339 D33 -1.25028 -0.00078 0.00000 -0.02450 -0.02472 -1.27500 D34 0.14693 -0.00069 0.00000 -0.05224 -0.05225 0.09469 D35 -2.52385 0.00034 0.00000 -0.00963 -0.00979 -2.53364 D36 -1.28078 -0.00039 0.00000 -0.02046 -0.02068 -1.30145 D37 -0.75672 -0.00058 0.00000 -0.01268 -0.01262 -0.76934 D38 1.80831 0.00068 0.00000 0.02416 0.02409 1.83240 D39 -1.08677 0.00071 0.00000 0.03043 0.03036 -1.05641 D40 2.18507 -0.00020 0.00000 0.01391 0.01389 2.19896 D41 -0.71001 -0.00016 0.00000 0.02019 0.02016 -0.68985 D42 -0.16482 0.00017 0.00000 0.01754 0.01753 -0.14729 D43 -3.05990 0.00020 0.00000 0.02382 0.02380 -3.03610 D44 -2.77789 -0.00085 0.00000 -0.01239 -0.01244 -2.79033 D45 0.61022 -0.00082 0.00000 -0.00611 -0.00617 0.60404 D46 -0.79439 -0.00056 0.00000 -0.00184 -0.00191 -0.79630 D47 -0.86306 -0.00080 0.00000 -0.00241 -0.00237 -0.86543 D48 -2.93376 -0.00034 0.00000 0.00275 0.00296 -2.93080 D49 1.33272 -0.00034 0.00000 0.00560 0.00542 1.33814 D50 0.99888 -0.00026 0.00000 -0.00082 -0.00092 0.99797 D51 -1.94320 0.00014 0.00000 0.01458 0.01444 -1.92876 D52 3.05109 -0.00057 0.00000 -0.01044 -0.01028 3.04080 D53 0.10900 -0.00018 0.00000 0.00497 0.00508 0.11408 D54 -0.53341 0.00018 0.00000 -0.00510 -0.00510 -0.53851 D55 2.80769 0.00057 0.00000 0.01030 0.01026 2.81795 D56 -0.03463 0.00041 0.00000 0.01401 0.01387 -0.02076 D57 2.90826 -0.00001 0.00000 -0.00053 -0.00056 2.90770 D58 -2.93218 0.00041 0.00000 0.02053 0.02040 -2.91179 D59 0.01071 0.00000 0.00000 0.00599 0.00596 0.01667 Item Value Threshold Converged? Maximum Force 0.005674 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.103700 0.001800 NO RMS Displacement 0.024630 0.001200 NO Predicted change in Energy=-1.710343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100088 -0.433684 0.072686 2 6 0 2.121675 -0.308375 0.026452 3 6 0 1.138641 2.387020 0.069153 4 6 0 -0.632693 0.838688 0.000947 5 1 0 -0.107679 -1.069277 -0.808755 6 1 0 -0.118996 -0.971263 1.014710 7 1 0 -0.981990 1.224355 -0.953547 8 1 0 -1.072256 1.300696 0.878039 9 1 0 0.693720 3.375037 0.158787 10 1 0 2.430327 -1.349535 0.075884 11 6 0 2.389786 0.555870 1.084638 12 1 0 2.785100 0.147267 2.013155 13 6 0 1.889785 1.876425 1.098374 14 1 0 1.938251 2.429423 2.035261 15 1 0 2.048101 0.088122 -0.981490 16 1 0 1.290015 2.051401 -0.949796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.225775 0.000000 3 C 3.080720 2.869378 0.000000 4 C 1.381211 2.983781 2.353637 0.000000 5 H 1.086726 2.499313 3.777568 2.138127 0.000000 6 H 1.084785 2.537062 3.708611 2.137176 1.826133 7 H 2.140094 3.597554 2.625791 1.087110 2.458888 8 H 2.145176 3.676344 2.592771 1.084415 3.064711 9 H 3.891517 3.952732 1.087275 2.866593 4.618474 10 H 2.691057 1.087071 3.953522 3.765106 2.702333 11 C 2.864043 1.392322 2.439197 3.223314 3.530351 12 H 3.525229 2.143532 3.392118 4.025960 4.220347 13 C 3.216868 2.444614 1.372670 2.940092 4.037842 14 H 4.025408 3.400660 2.122912 3.643985 4.951278 15 H 2.449140 1.085620 2.686242 2.952150 2.452917 16 H 3.025476 2.685751 1.083425 2.464020 3.422290 6 7 8 9 10 6 H 0.000000 7 H 3.072383 0.000000 8 H 2.467626 1.835398 0.000000 9 H 4.503714 2.944609 2.817603 0.000000 10 H 2.742905 4.396424 4.464892 5.034308 0.000000 11 C 2.937859 3.996242 3.547278 3.417827 2.156339 12 H 3.268299 4.914510 4.183071 4.269783 2.473721 13 C 3.485904 3.589244 3.025508 2.135236 3.427023 14 H 4.103469 4.348904 3.417066 2.442170 4.285069 15 H 3.131042 3.236242 3.829466 3.733415 1.825102 16 H 3.870542 2.417855 3.079750 1.826619 3.730777 11 12 13 14 15 11 C 0.000000 12 H 1.088748 0.000000 13 C 1.412110 2.151371 0.000000 14 H 2.148899 2.434313 1.088996 0.000000 15 H 2.145792 3.084568 2.747531 3.820280 0.000000 16 H 2.754093 3.826236 2.141341 3.077933 2.104795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632185 -0.521358 -0.246993 2 6 0 -0.241755 -1.445599 0.519950 3 6 0 -0.673063 1.390810 0.474311 4 6 0 1.515928 0.854280 -0.203966 5 1 0 2.223393 -1.033956 0.507123 6 1 0 1.576898 -1.035228 -1.200743 7 1 0 1.948260 1.406568 0.626621 8 1 0 1.374027 1.422604 -1.116561 9 1 0 -0.786202 2.466228 0.360986 10 1 0 -0.038635 -2.511417 0.452874 11 6 0 -1.211212 -0.861780 -0.291141 12 1 0 -1.662341 -1.454473 -1.085225 13 6 0 -1.404954 0.536811 -0.312609 14 1 0 -2.010835 0.954577 -1.115287 15 1 0 -0.023839 -1.009744 1.490060 16 1 0 -0.303506 1.075854 1.442836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3427528 3.4246761 2.2526405 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7094293897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543294164 A.U. after 12 cycles Convg = 0.7491D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578558 -0.002925140 -0.000515670 2 6 0.003128570 0.004973567 0.005700845 3 6 -0.002597139 0.003349798 -0.004718563 4 6 -0.003405534 0.002705538 -0.000964057 5 1 0.001650310 0.000494727 -0.000586713 6 1 0.000848600 0.000156779 0.000288219 7 1 0.000606459 0.000790709 0.000599199 8 1 0.001403350 0.000767916 -0.000144204 9 1 -0.001282335 -0.000554458 0.000041159 10 1 0.000380129 0.000009822 0.000768646 11 6 -0.002257255 -0.002516767 -0.005452770 12 1 -0.000043423 -0.000166312 -0.000114922 13 6 0.004968302 -0.005251381 0.004630472 14 1 -0.000038617 -0.000131023 0.000298175 15 1 -0.001815943 -0.001276668 0.000363572 16 1 -0.000966917 -0.000427106 -0.000193387 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700845 RMS 0.002364007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006408875 RMS 0.000981725 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03109 -0.00258 0.00120 0.00504 0.00659 Eigenvalues --- 0.00944 0.01031 0.01300 0.01495 0.01854 Eigenvalues --- 0.01912 0.02016 0.02477 0.02668 0.03100 Eigenvalues --- 0.03283 0.03522 0.03871 0.04021 0.05462 Eigenvalues --- 0.06377 0.06830 0.07278 0.08946 0.09455 Eigenvalues --- 0.09746 0.10969 0.14317 0.16752 0.21071 Eigenvalues --- 0.22704 0.22763 0.23763 0.25183 0.25387 Eigenvalues --- 0.27952 0.29010 0.29168 0.29561 0.29977 Eigenvalues --- 0.40069 0.40108 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.46108 0.42062 0.29423 0.22412 0.21151 R6 D55 D44 D54 D34 1 0.20796 0.16535 -0.15715 0.14642 -0.14305 RFO step: Lambda0=6.887514665D-07 Lambda=-4.39258432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02601084 RMS(Int)= 0.00048067 Iteration 2 RMS(Cart)= 0.00033042 RMS(Int)= 0.00029319 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00029319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20610 0.00003 0.00000 0.08793 0.08779 4.29390 R2 2.61011 0.00260 0.00000 0.00784 0.00794 2.61805 R3 2.05361 0.00018 0.00000 -0.00107 -0.00107 2.05254 R4 2.04995 0.00016 0.00000 -0.00089 -0.00089 2.04906 R5 5.08536 -0.00005 0.00000 0.09245 0.09263 5.17799 R6 4.62820 -0.00114 0.00000 0.01511 0.01505 4.64325 R7 5.63853 0.00167 0.00000 0.05157 0.05113 5.68965 R8 2.05427 0.00013 0.00000 0.00247 0.00245 2.05671 R9 2.63111 -0.00641 0.00000 -0.03961 -0.03963 2.59147 R10 2.05152 -0.00004 0.00000 -0.00026 0.00057 2.05210 R11 4.44773 -0.00036 0.00000 -0.12773 -0.12785 4.31988 R12 2.05465 0.00055 0.00000 -0.00135 -0.00148 2.05318 R13 2.59397 0.00629 0.00000 0.03611 0.03638 2.63035 R14 2.04738 -0.00034 0.00000 -0.00318 -0.00344 2.04394 R15 2.05434 -0.00044 0.00000 -0.00239 -0.00239 2.05195 R16 2.04925 -0.00036 0.00000 -0.00223 -0.00223 2.04702 R17 5.41708 -0.00083 0.00000 -0.16790 -0.16779 5.24929 R18 4.65632 -0.00031 0.00000 -0.11103 -0.11102 4.54531 R19 2.05744 -0.00005 0.00000 0.00018 0.00018 2.05762 R20 2.66850 -0.00207 0.00000 -0.01552 -0.01529 2.65321 R21 2.05790 0.00019 0.00000 0.00013 0.00013 2.05803 A1 1.59385 -0.00012 0.00000 -0.01946 -0.01928 1.57457 A2 1.63418 -0.00038 0.00000 -0.00613 -0.00615 1.62802 A3 2.08744 -0.00009 0.00000 0.00808 0.00763 2.09507 A4 2.08851 0.00024 0.00000 0.00529 0.00496 2.09347 A5 2.31334 -0.00007 0.00000 -0.02569 -0.02594 2.28740 A6 1.69068 -0.00009 0.00000 0.00182 0.00208 1.69276 A7 1.99807 0.00015 0.00000 0.00844 0.00810 2.00617 A8 1.37809 -0.00005 0.00000 0.00014 0.00010 1.37819 A9 1.35064 -0.00030 0.00000 -0.03573 -0.03521 1.31543 A10 1.41689 -0.00042 0.00000 -0.01373 -0.01347 1.40343 A11 2.08823 -0.00029 0.00000 -0.01126 -0.01178 2.07645 A12 0.72010 0.00009 0.00000 -0.00960 -0.00956 0.71054 A13 1.78378 0.00076 0.00000 -0.00068 -0.00081 1.78297 A14 2.25323 0.00026 0.00000 0.00646 0.00613 2.25936 A15 1.51640 0.00068 0.00000 -0.01246 -0.01246 1.50394 A16 1.35830 -0.00063 0.00000 -0.01299 -0.01257 1.34573 A17 2.10049 -0.00079 0.00000 -0.00669 -0.00666 2.09383 A18 1.99464 0.00005 0.00000 0.00135 0.00124 1.99588 A19 2.08516 0.00075 0.00000 0.01911 0.01883 2.10399 A20 1.76080 -0.00066 0.00000 0.02556 0.02556 1.78636 A21 2.09454 0.00077 0.00000 0.00253 0.00269 2.09723 A22 2.00006 -0.00029 0.00000 0.00258 0.00236 2.00242 A23 2.11004 -0.00005 0.00000 -0.00534 -0.00528 2.10477 A24 1.89051 -0.00053 0.00000 0.02167 0.02132 1.91183 A25 2.09014 0.00056 0.00000 0.00438 0.00415 2.09429 A26 2.10223 -0.00013 0.00000 -0.00282 -0.00240 2.09982 A27 2.25724 -0.00036 0.00000 0.03728 0.03726 2.29450 A28 1.74420 0.00002 0.00000 0.01062 0.00996 1.75415 A29 1.11288 -0.00030 0.00000 0.00193 0.00183 1.11471 A30 2.02694 0.00046 0.00000 0.00788 0.00781 2.03475 A31 2.13064 -0.00050 0.00000 -0.02068 -0.02084 2.10980 A32 1.48322 -0.00011 0.00000 0.01695 0.01713 1.50035 A33 1.01477 0.00038 0.00000 0.00447 0.00465 1.01942 A34 1.60468 -0.00019 0.00000 -0.02348 -0.02323 1.58145 A35 1.57215 0.00009 0.00000 -0.00564 -0.00564 1.56651 A36 2.01392 -0.00017 0.00000 0.00086 0.00071 2.01463 A37 1.45365 -0.00010 0.00000 -0.03123 -0.03104 1.42262 A38 1.30501 -0.00041 0.00000 -0.02495 -0.02475 1.28026 A39 1.33467 -0.00025 0.00000 -0.01233 -0.01238 1.32229 A40 2.00280 -0.00009 0.00000 0.00659 0.00678 2.00958 A41 0.68363 0.00007 0.00000 0.02202 0.02244 0.70607 A42 2.07730 -0.00100 0.00000 -0.00655 -0.00662 2.07069 A43 2.11728 0.00159 0.00000 0.01121 0.01124 2.12852 A44 2.06148 -0.00057 0.00000 -0.00280 -0.00280 2.05869 A45 2.13450 -0.00076 0.00000 -0.00463 -0.00435 2.13014 A46 2.07205 0.00058 0.00000 -0.00218 -0.00237 2.06968 A47 2.05725 0.00016 0.00000 0.00304 0.00277 2.06002 D1 3.09234 0.00033 0.00000 -0.03765 -0.03747 3.05487 D2 -1.19012 0.00046 0.00000 -0.03108 -0.03101 -1.22114 D3 -1.88903 0.00065 0.00000 0.06044 0.06053 -1.82850 D4 -0.08577 0.00033 0.00000 0.04770 0.04773 -0.03804 D5 2.62581 0.00095 0.00000 0.05433 0.05447 2.68028 D6 -1.95537 0.00022 0.00000 0.05979 0.06008 -1.89529 D7 -1.44803 0.00076 0.00000 0.07041 0.07061 -1.37741 D8 1.76403 -0.00005 0.00000 0.01059 0.01056 1.77459 D9 -2.71589 -0.00037 0.00000 -0.00216 -0.00225 -2.71814 D10 -0.00432 0.00026 0.00000 0.00448 0.00450 0.00018 D11 1.69769 -0.00048 0.00000 0.00994 0.01010 1.70779 D12 2.20503 0.00006 0.00000 0.02056 0.02064 2.22567 D13 -0.09394 0.00042 0.00000 0.04896 0.04828 -0.04566 D14 1.70933 0.00010 0.00000 0.03622 0.03548 1.74480 D15 -1.86228 0.00072 0.00000 0.04285 0.04222 -1.82006 D16 -0.16028 -0.00002 0.00000 0.04831 0.04783 -0.11245 D17 0.34707 0.00053 0.00000 0.05893 0.05836 0.40543 D18 -0.50384 0.00025 0.00000 0.02049 0.02115 -0.48269 D19 1.29943 -0.00007 0.00000 0.00775 0.00835 1.30777 D20 -2.27218 0.00056 0.00000 0.01438 0.01509 -2.25709 D21 -0.57018 -0.00018 0.00000 0.01984 0.02070 -0.54948 D22 -0.06283 0.00037 0.00000 0.03046 0.03123 -0.03160 D23 3.06182 0.00028 0.00000 -0.01802 -0.01834 3.04348 D24 -1.85168 -0.00042 0.00000 -0.05134 -0.05158 -1.90326 D25 1.80318 0.00005 0.00000 -0.02668 -0.02688 1.77630 D26 3.03537 -0.00017 0.00000 -0.02346 -0.02405 3.01132 D27 -2.71571 0.00039 0.00000 -0.00535 -0.00540 -2.72110 D28 0.83773 0.00059 0.00000 0.00002 -0.00014 0.83759 D29 2.20742 -0.00011 0.00000 -0.03331 -0.03338 2.17404 D30 -0.42091 0.00036 0.00000 -0.00864 -0.00868 -0.42959 D31 0.81128 0.00014 0.00000 -0.00542 -0.00585 0.80543 D32 1.34339 0.00069 0.00000 0.01269 0.01280 1.35619 D33 -1.27500 -0.00013 0.00000 -0.02594 -0.02618 -1.30118 D34 0.09469 -0.00083 0.00000 -0.05927 -0.05943 0.03526 D35 -2.53364 -0.00036 0.00000 -0.03461 -0.03473 -2.56837 D36 -1.30145 -0.00058 0.00000 -0.03138 -0.03190 -1.33335 D37 -0.76934 -0.00002 0.00000 -0.01327 -0.01324 -0.78259 D38 1.83240 -0.00009 0.00000 0.02996 0.03003 1.86244 D39 -1.05641 -0.00009 0.00000 0.02191 0.02201 -1.03440 D40 2.19896 0.00032 0.00000 0.02128 0.02115 2.22011 D41 -0.68985 0.00032 0.00000 0.01323 0.01313 -0.67673 D42 -0.14729 -0.00014 0.00000 0.02601 0.02605 -0.12124 D43 -3.03610 -0.00013 0.00000 0.01797 0.01803 -3.01807 D44 -2.79033 -0.00017 0.00000 -0.00558 -0.00585 -2.79618 D45 0.60404 -0.00017 0.00000 -0.01362 -0.01387 0.59017 D46 -0.79630 0.00119 0.00000 -0.00618 -0.00664 -0.80294 D47 -0.86543 0.00150 0.00000 0.01461 0.01466 -0.85076 D48 -2.93080 0.00080 0.00000 -0.00663 -0.00657 -2.93737 D49 1.33814 0.00097 0.00000 -0.00686 -0.00693 1.33121 D50 0.99797 0.00012 0.00000 -0.00505 -0.00525 0.99271 D51 -1.92876 0.00019 0.00000 0.01521 0.01497 -1.91379 D52 3.04080 -0.00062 0.00000 -0.02227 -0.02226 3.01855 D53 0.11408 -0.00056 0.00000 -0.00201 -0.00204 0.11204 D54 -0.53851 0.00045 0.00000 -0.02225 -0.02228 -0.56079 D55 2.81795 0.00051 0.00000 -0.00199 -0.00206 2.81589 D56 -0.02076 -0.00014 0.00000 0.02586 0.02571 0.00495 D57 2.90770 -0.00016 0.00000 0.00516 0.00500 2.91270 D58 -2.91179 -0.00008 0.00000 0.01844 0.01829 -2.89349 D59 0.01667 -0.00009 0.00000 -0.00226 -0.00241 0.01425 Item Value Threshold Converged? Maximum Force 0.006409 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.110717 0.001800 NO RMS Displacement 0.026017 0.001200 NO Predicted change in Energy=-1.386498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119645 -0.425005 0.059759 2 6 0 2.149605 -0.309573 0.044739 3 6 0 1.104385 2.361622 0.062418 4 6 0 -0.622479 0.864809 0.005894 5 1 0 -0.098488 -1.038198 -0.836504 6 1 0 -0.147427 -0.978315 0.991862 7 1 0 -0.962938 1.275639 -0.939817 8 1 0 -1.043948 1.324708 0.891479 9 1 0 0.635132 3.337054 0.156245 10 1 0 2.458726 -1.350527 0.118215 11 6 0 2.401664 0.554511 1.079352 12 1 0 2.807191 0.153789 2.007012 13 6 0 1.895912 1.864198 1.093680 14 1 0 1.945474 2.421774 2.027869 15 1 0 2.056921 0.059336 -0.972386 16 1 0 1.251618 2.026345 -0.955318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272233 0.000000 3 C 3.043608 2.868463 0.000000 4 C 1.385411 3.010836 2.285980 0.000000 5 H 1.086159 2.522182 3.716684 2.146075 0.000000 6 H 1.084315 2.573055 3.685930 2.143575 1.830001 7 H 2.145340 3.629072 2.541192 1.085846 2.472203 8 H 2.146530 3.686003 2.525444 1.083237 3.076222 9 H 3.838240 3.950184 1.086494 2.777802 4.546051 10 H 2.740074 1.088366 3.951886 3.796598 2.747432 11 C 2.890678 1.371349 2.445964 3.223979 3.529587 12 H 3.562747 2.120764 3.399342 4.033939 4.236672 13 C 3.220546 2.426915 1.391922 2.919649 4.015862 14 H 4.030177 3.381528 2.138703 3.620346 4.934959 15 H 2.457102 1.085922 2.697901 2.963951 2.422567 16 H 2.986614 2.694997 1.081607 2.405272 3.350870 6 7 8 9 10 6 H 0.000000 7 H 3.078433 0.000000 8 H 2.473406 1.833744 0.000000 9 H 4.464646 2.829242 2.722025 0.000000 10 H 2.773776 4.441167 4.474767 5.029946 0.000000 11 C 2.975748 3.989688 3.535639 3.422764 2.134528 12 H 3.322944 4.914898 4.176929 4.275086 2.439661 13 C 3.502211 3.557321 2.995782 2.153522 3.406281 14 H 4.124821 4.310411 3.381062 2.461242 4.259162 15 H 3.129559 3.255764 3.832825 3.746830 1.827176 16 H 3.844062 2.338388 3.028626 1.825811 3.743374 11 12 13 14 15 11 C 0.000000 12 H 1.088845 0.000000 13 C 1.404020 2.142454 0.000000 14 H 2.143470 2.426262 1.089062 0.000000 15 H 2.138615 3.073864 2.748105 3.820349 0.000000 16 H 2.762025 3.834276 2.154019 3.088236 2.125542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586304 -0.671206 -0.248255 2 6 0 -0.419690 -1.425993 0.506283 3 6 0 -0.482192 1.441601 0.473490 4 6 0 1.575819 0.713486 -0.204848 5 1 0 2.095210 -1.235673 0.527717 6 1 0 1.491715 -1.183682 -1.199128 7 1 0 2.046049 1.234169 0.623907 8 1 0 1.473289 1.288300 -1.117252 9 1 0 -0.458847 2.520957 0.351361 10 1 0 -0.337552 -2.507160 0.412089 11 6 0 -1.303472 -0.734866 -0.282305 12 1 0 -1.827658 -1.270693 -1.072054 13 6 0 -1.341882 0.668496 -0.301551 14 1 0 -1.905053 1.154205 -1.097153 15 1 0 -0.124993 -1.037321 1.476497 16 1 0 -0.141482 1.087793 1.437134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3501475 3.4456137 2.2543048 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9975126366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543497346 A.U. after 13 cycles Convg = 0.4855D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573586 0.001267574 -0.001293195 2 6 -0.000337152 -0.008539782 -0.008124457 3 6 0.005793255 -0.003698468 0.007195187 4 6 -0.000161105 -0.000740077 0.000458562 5 1 0.000287515 0.000238632 -0.000323686 6 1 0.001086080 0.000186835 0.000387367 7 1 -0.000601338 0.000051835 0.000024840 8 1 -0.000702013 -0.000134301 0.000262332 9 1 -0.000299660 0.000245372 0.000276824 10 1 -0.000037203 0.000551783 -0.000335728 11 6 0.001932662 0.003775637 0.007602552 12 1 0.000220773 0.000262093 0.000427013 13 6 -0.005838019 0.006988152 -0.006006403 14 1 -0.000196681 0.000118866 -0.000124998 15 1 -0.001409296 -0.000798546 0.000867800 16 1 0.000835770 0.000224397 -0.001294009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008539782 RMS 0.003050279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009446569 RMS 0.001248004 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03103 -0.00398 0.00188 0.00516 0.00706 Eigenvalues --- 0.00952 0.01057 0.01301 0.01496 0.01888 Eigenvalues --- 0.01947 0.02014 0.02481 0.02660 0.03110 Eigenvalues --- 0.03291 0.03521 0.03873 0.04016 0.05486 Eigenvalues --- 0.06404 0.06852 0.07282 0.08977 0.09496 Eigenvalues --- 0.09749 0.11000 0.14404 0.16752 0.21262 Eigenvalues --- 0.22751 0.23248 0.24108 0.25352 0.26146 Eigenvalues --- 0.28621 0.28995 0.29171 0.29604 0.29985 Eigenvalues --- 0.40076 0.40108 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.46442 0.41625 0.28653 0.22907 0.21241 R6 D55 D44 D34 D54 1 0.20899 0.16524 -0.15812 -0.14536 0.14508 RFO step: Lambda0=2.962053892D-06 Lambda=-4.55749528D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.03505814 RMS(Int)= 0.00111297 Iteration 2 RMS(Cart)= 0.00103093 RMS(Int)= 0.00059783 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00059783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29390 -0.00033 0.00000 0.07290 0.07249 4.36639 R2 2.61805 -0.00064 0.00000 0.00478 0.00483 2.62288 R3 2.05254 0.00014 0.00000 -0.00146 -0.00146 2.05109 R4 2.04906 0.00021 0.00000 -0.00135 -0.00135 2.04771 R5 5.17799 0.00019 0.00000 0.10764 0.10802 5.28601 R6 4.64325 -0.00080 0.00000 0.01269 0.01243 4.65568 R7 5.68965 0.00041 0.00000 0.07130 0.07077 5.76042 R8 2.05671 -0.00073 0.00000 -0.00321 -0.00300 2.05371 R9 2.59147 0.00945 0.00000 0.05182 0.05180 2.64328 R10 2.05210 -0.00067 0.00000 -0.00208 -0.00066 2.05143 R11 4.31988 0.00092 0.00000 -0.10548 -0.10592 4.21396 R12 2.05318 0.00016 0.00000 -0.00021 -0.00009 2.05309 R13 2.63035 -0.00762 0.00000 -0.04121 -0.04100 2.58936 R14 2.04394 0.00168 0.00000 0.00035 0.00103 2.04497 R15 2.05195 0.00019 0.00000 0.00041 0.00041 2.05236 R16 2.04702 0.00043 0.00000 0.00152 0.00152 2.04854 R17 5.24929 0.00008 0.00000 -0.16491 -0.16469 5.08460 R18 4.54531 0.00048 0.00000 -0.06511 -0.06539 4.47991 R19 2.05762 0.00035 0.00000 0.00084 0.00084 2.05845 R20 2.65321 0.00316 0.00000 0.02466 0.02484 2.67805 R21 2.05803 -0.00006 0.00000 -0.00053 -0.00053 2.05750 A1 1.57457 -0.00044 0.00000 -0.02009 -0.01966 1.55491 A2 1.62802 -0.00030 0.00000 -0.03019 -0.03036 1.59766 A3 2.09507 0.00021 0.00000 0.00119 0.00068 2.09575 A4 2.09347 -0.00041 0.00000 0.01110 0.01099 2.10446 A5 2.28740 0.00039 0.00000 -0.01167 -0.01299 2.27440 A6 1.69276 0.00069 0.00000 0.02892 0.02910 1.72186 A7 2.00617 0.00026 0.00000 0.00917 0.00852 2.01469 A8 1.37819 -0.00033 0.00000 0.01454 0.01468 1.39287 A9 1.31543 -0.00039 0.00000 -0.04484 -0.04411 1.27133 A10 1.40343 -0.00007 0.00000 -0.04602 -0.04510 1.35832 A11 2.07645 -0.00036 0.00000 -0.03885 -0.03984 2.03661 A12 0.71054 -0.00027 0.00000 -0.00990 -0.00982 0.70072 A13 1.78297 -0.00109 0.00000 -0.01783 -0.01856 1.76441 A14 2.25936 0.00031 0.00000 0.01895 0.01800 2.27737 A15 1.50394 -0.00123 0.00000 -0.03873 -0.03853 1.46541 A16 1.34573 0.00007 0.00000 0.00490 0.00494 1.35067 A17 2.09383 0.00106 0.00000 -0.00388 -0.00372 2.09011 A18 1.99588 -0.00010 0.00000 0.01242 0.01223 2.00811 A19 2.10399 -0.00071 0.00000 0.00072 0.00066 2.10464 A20 1.78636 0.00107 0.00000 0.02498 0.02450 1.81086 A21 2.09723 -0.00053 0.00000 0.00357 0.00257 2.09980 A22 2.00242 -0.00014 0.00000 -0.00420 -0.00385 1.99856 A23 2.10477 0.00065 0.00000 0.00062 0.00140 2.10616 A24 1.91183 0.00009 0.00000 0.01015 0.00930 1.92112 A25 2.09429 -0.00037 0.00000 -0.00391 -0.00405 2.09023 A26 2.09982 0.00053 0.00000 -0.00582 -0.00570 2.09412 A27 2.29450 0.00025 0.00000 0.03117 0.02975 2.32425 A28 1.75415 -0.00045 0.00000 -0.01981 -0.02017 1.73398 A29 1.11471 0.00046 0.00000 0.00348 0.00382 1.11853 A30 2.03475 -0.00017 0.00000 0.03551 0.03594 2.07070 A31 2.10980 0.00057 0.00000 -0.02806 -0.02839 2.08141 A32 1.50035 0.00059 0.00000 0.02129 0.02177 1.52212 A33 1.01942 -0.00018 0.00000 -0.00557 -0.00458 1.01484 A34 1.58145 0.00038 0.00000 -0.00319 -0.00277 1.57868 A35 1.56651 -0.00038 0.00000 0.01458 0.01484 1.58135 A36 2.01463 -0.00021 0.00000 0.00108 0.00094 2.01556 A37 1.42262 -0.00002 0.00000 -0.03047 -0.03015 1.39247 A38 1.28026 0.00040 0.00000 0.01263 0.01313 1.29339 A39 1.32229 -0.00018 0.00000 0.02144 0.02209 1.34438 A40 2.00958 0.00001 0.00000 0.03052 0.03018 2.03976 A41 0.70607 0.00029 0.00000 0.02038 0.02082 0.72689 A42 2.07069 0.00131 0.00000 -0.00207 -0.00222 2.06847 A43 2.12852 -0.00185 0.00000 0.00683 0.00709 2.13560 A44 2.05869 0.00054 0.00000 -0.00334 -0.00351 2.05518 A45 2.13014 0.00113 0.00000 -0.00731 -0.00690 2.12324 A46 2.06968 -0.00080 0.00000 0.00439 0.00410 2.07378 A47 2.06002 -0.00036 0.00000 -0.00176 -0.00217 2.05785 D1 3.05487 -0.00089 0.00000 -0.08051 -0.08035 2.97453 D2 -1.22114 -0.00066 0.00000 -0.07356 -0.07307 -1.29421 D3 -1.82850 -0.00036 0.00000 0.07981 0.07989 -1.74860 D4 -0.03804 -0.00001 0.00000 0.08068 0.08063 0.04259 D5 2.68028 -0.00020 0.00000 0.05752 0.05779 2.73808 D6 -1.89529 0.00022 0.00000 0.10648 0.10796 -1.78733 D7 -1.37741 -0.00021 0.00000 0.07717 0.07673 -1.30068 D8 1.77459 -0.00056 0.00000 0.02470 0.02456 1.79915 D9 -2.71814 -0.00022 0.00000 0.02557 0.02530 -2.69284 D10 0.00018 -0.00040 0.00000 0.00242 0.00246 0.00264 D11 1.70779 0.00001 0.00000 0.05137 0.05263 1.76042 D12 2.22567 -0.00042 0.00000 0.02206 0.02140 2.24707 D13 -0.04566 -0.00034 0.00000 0.09429 0.09292 0.04727 D14 1.74480 0.00000 0.00000 0.09516 0.09365 1.83846 D15 -1.82006 -0.00018 0.00000 0.07201 0.07082 -1.74924 D16 -0.11245 0.00023 0.00000 0.12096 0.12099 0.00854 D17 0.40543 -0.00020 0.00000 0.09165 0.08976 0.49519 D18 -0.48269 -0.00042 0.00000 0.04435 0.04529 -0.43739 D19 1.30777 -0.00008 0.00000 0.04522 0.04602 1.35380 D20 -2.25709 -0.00026 0.00000 0.02206 0.02319 -2.23390 D21 -0.54948 0.00016 0.00000 0.07102 0.07336 -0.47612 D22 -0.03160 -0.00027 0.00000 0.04171 0.04213 0.01053 D23 3.04348 -0.00058 0.00000 -0.03589 -0.03642 3.00706 D24 -1.90326 0.00030 0.00000 -0.05993 -0.06029 -1.96355 D25 1.77630 -0.00003 0.00000 -0.07811 -0.07834 1.69796 D26 3.01132 -0.00002 0.00000 -0.03043 -0.03147 2.97985 D27 -2.72110 -0.00039 0.00000 -0.02809 -0.02839 -2.74950 D28 0.83759 -0.00102 0.00000 -0.00270 -0.00279 0.83481 D29 2.17404 -0.00014 0.00000 -0.02675 -0.02666 2.14738 D30 -0.42959 -0.00047 0.00000 -0.04493 -0.04471 -0.47430 D31 0.80543 -0.00046 0.00000 0.00275 0.00216 0.80759 D32 1.35619 -0.00082 0.00000 0.00510 0.00524 1.36143 D33 -1.30118 -0.00064 0.00000 -0.01453 -0.01479 -1.31597 D34 0.03526 0.00023 0.00000 -0.03857 -0.03867 -0.00340 D35 -2.56837 -0.00009 0.00000 -0.05676 -0.05671 -2.62508 D36 -1.33335 -0.00008 0.00000 -0.00908 -0.00984 -1.34319 D37 -0.78259 -0.00045 0.00000 -0.00673 -0.00676 -0.78935 D38 1.86244 0.00043 0.00000 0.03762 0.03781 1.90024 D39 -1.03440 0.00032 0.00000 0.03135 0.03178 -1.00262 D40 2.22011 -0.00003 0.00000 0.01362 0.01360 2.23371 D41 -0.67673 -0.00014 0.00000 0.00736 0.00757 -0.66916 D42 -0.12124 0.00001 0.00000 0.02045 0.02055 -0.10069 D43 -3.01807 -0.00011 0.00000 0.01418 0.01452 -3.00356 D44 -2.79618 -0.00055 0.00000 -0.00551 -0.00569 -2.80187 D45 0.59017 -0.00067 0.00000 -0.01177 -0.01172 0.57845 D46 -0.80294 -0.00152 0.00000 -0.06561 -0.06561 -0.86855 D47 -0.85076 -0.00182 0.00000 -0.02087 -0.02048 -0.87125 D48 -2.93737 -0.00130 0.00000 -0.06240 -0.06221 -2.99958 D49 1.33121 -0.00109 0.00000 -0.06361 -0.06330 1.26790 D50 0.99271 -0.00015 0.00000 0.01601 0.01568 1.00839 D51 -1.91379 0.00005 0.00000 0.03937 0.03934 -1.87445 D52 3.01855 -0.00030 0.00000 -0.01561 -0.01631 3.00224 D53 0.11204 -0.00010 0.00000 0.00775 0.00734 0.11939 D54 -0.56079 -0.00036 0.00000 -0.01666 -0.01695 -0.57774 D55 2.81589 -0.00017 0.00000 0.00671 0.00671 2.82260 D56 0.00495 0.00025 0.00000 0.01698 0.01686 0.02181 D57 2.91270 -0.00001 0.00000 -0.00546 -0.00577 2.90693 D58 -2.89349 0.00003 0.00000 0.01060 0.01072 -2.88278 D59 0.01425 -0.00023 0.00000 -0.01185 -0.01192 0.00234 Item Value Threshold Converged? Maximum Force 0.009447 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.123546 0.001800 NO RMS Displacement 0.035021 0.001200 NO Predicted change in Energy=-1.560408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135709 -0.409479 0.031592 2 6 0 2.173844 -0.342405 0.049096 3 6 0 1.091812 2.332056 0.058265 4 6 0 -0.612352 0.894079 0.032992 5 1 0 -0.095078 -0.972820 -0.895264 6 1 0 -0.154417 -1.004205 0.937207 7 1 0 -0.981263 1.334197 -0.888816 8 1 0 -1.005483 1.326200 0.946156 9 1 0 0.596205 3.295923 0.133763 10 1 0 2.485550 -1.378073 0.155463 11 6 0 2.408906 0.563544 1.088584 12 1 0 2.816883 0.185789 2.025282 13 6 0 1.884364 1.880034 1.080548 14 1 0 1.917596 2.447488 2.009172 15 1 0 2.074610 0.005029 -0.974579 16 1 0 1.246231 1.984809 -0.954960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310593 0.000000 3 C 3.003919 2.885068 0.000000 4 C 1.387967 3.048285 2.229930 0.000000 5 H 1.085388 2.537173 3.638699 2.148149 0.000000 6 H 1.083599 2.578279 3.668278 2.151927 1.833700 7 H 2.145348 3.693965 2.488036 1.086061 2.471375 8 H 2.146046 3.700957 2.489728 1.084043 3.083044 9 H 3.778378 3.966553 1.086446 2.690654 4.445102 10 H 2.797234 1.086777 3.964468 3.843783 2.815652 11 C 2.922169 1.398761 2.433912 3.217379 3.544856 12 H 3.612055 2.144248 3.384004 4.028715 4.283862 13 C 3.228447 2.467170 1.370228 2.881505 3.995097 14 H 4.035980 3.419219 2.121623 3.566371 4.917836 15 H 2.463678 1.085572 2.729049 3.004226 2.381182 16 H 2.935244 2.698985 1.082151 2.370669 3.248113 6 7 8 9 10 6 H 0.000000 7 H 3.079961 0.000000 8 H 2.480963 1.835149 0.000000 9 H 4.438474 2.717065 2.665558 0.000000 10 H 2.778548 4.523906 4.486156 5.041461 0.000000 11 C 3.008551 3.999658 3.501425 3.415181 2.155567 12 H 3.380624 4.923080 4.132254 4.264057 2.460014 13 C 3.534970 3.519681 2.945507 2.135532 3.439836 14 H 4.166117 4.247485 3.306309 2.446032 4.288791 15 H 3.105164 3.333528 3.862860 3.774134 1.832713 16 H 3.804776 2.321508 3.019640 1.823971 3.752057 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 C 1.417164 2.152343 0.000000 14 H 2.153627 2.433979 1.088784 0.000000 15 H 2.163408 3.095611 2.788437 3.859148 0.000000 16 H 2.747341 3.819066 2.135763 3.074229 2.146189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557012 -0.753149 -0.240359 2 6 0 -0.525845 -1.441720 0.485188 3 6 0 -0.362304 1.438702 0.491451 4 6 0 1.592581 0.634187 -0.218318 5 1 0 2.007162 -1.321737 0.567193 6 1 0 1.439724 -1.286746 -1.176151 7 1 0 2.106713 1.147537 0.588942 8 1 0 1.500169 1.193252 -1.142470 9 1 0 -0.234083 2.513000 0.392403 10 1 0 -0.531379 -2.519470 0.345517 11 6 0 -1.362316 -0.636354 -0.294707 12 1 0 -1.934938 -1.103121 -1.095194 13 6 0 -1.284700 0.778576 -0.277277 14 1 0 -1.802464 1.327031 -1.062496 15 1 0 -0.189264 -1.106342 1.461253 16 1 0 -0.048207 1.035145 1.445146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3204707 3.4622816 2.2499584 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7786078989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543095191 A.U. after 13 cycles Convg = 0.5726D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813244 0.003229572 -0.001342153 2 6 0.001574169 0.011557262 0.011809832 3 6 -0.005571923 0.004300262 -0.008941063 4 6 -0.000048743 -0.003767064 0.001094562 5 1 -0.001317874 -0.000615802 -0.000165058 6 1 0.000575143 0.000217485 0.000388618 7 1 -0.000581030 0.000064458 0.000255536 8 1 -0.001582268 -0.000766844 -0.000298299 9 1 0.000362886 0.001017375 -0.000286883 10 1 0.000110368 -0.000063802 -0.000288410 11 6 -0.003624586 -0.003081076 -0.010101815 12 1 -0.000030959 -0.000136589 -0.000381535 13 6 0.008048581 -0.011894151 0.008103908 14 1 0.000557349 -0.000300454 0.000354518 15 1 -0.000585168 -0.000562959 0.001081312 16 1 0.001300810 0.000802325 -0.001283071 ------------------------------------------------------------------- Cartesian Forces: Max 0.011894151 RMS 0.004193243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012976463 RMS 0.001795796 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03102 -0.00501 0.00211 0.00521 0.00720 Eigenvalues --- 0.00965 0.01062 0.01323 0.01497 0.01882 Eigenvalues --- 0.01958 0.02032 0.02479 0.02674 0.03128 Eigenvalues --- 0.03305 0.03527 0.03891 0.03997 0.05485 Eigenvalues --- 0.06445 0.06873 0.07278 0.08996 0.09505 Eigenvalues --- 0.09774 0.11040 0.14502 0.16719 0.21437 Eigenvalues --- 0.22752 0.23423 0.24342 0.25264 0.27024 Eigenvalues --- 0.28932 0.29093 0.29191 0.29962 0.30568 Eigenvalues --- 0.40086 0.40108 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R6 1 0.45978 0.41933 0.28952 0.22694 0.21016 R7 D55 D44 D34 D54 1 0.20956 0.16582 -0.15879 -0.14698 0.14579 RFO step: Lambda0=1.075142433D-07 Lambda=-5.56537903D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.04330946 RMS(Int)= 0.00190512 Iteration 2 RMS(Cart)= 0.00160515 RMS(Int)= 0.00118462 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00118462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36639 0.00049 0.00000 0.07821 0.07729 4.44368 R2 2.62288 -0.00258 0.00000 -0.02803 -0.02787 2.59501 R3 2.05109 0.00041 0.00000 0.00115 0.00115 2.05223 R4 2.04771 0.00020 0.00000 0.00030 0.00030 2.04801 R5 5.28601 0.00021 0.00000 0.09686 0.09790 5.38390 R6 4.65568 -0.00096 0.00000 0.01949 0.01960 4.67528 R7 5.76042 -0.00073 0.00000 0.04694 0.04441 5.80483 R8 2.05371 -0.00016 0.00000 0.00287 0.00337 2.05708 R9 2.64328 -0.01298 0.00000 -0.06973 -0.06930 2.57398 R10 2.05143 -0.00024 0.00000 -0.00307 -0.00087 2.05057 R11 4.21396 -0.00009 0.00000 -0.06659 -0.06739 4.14657 R12 2.05309 0.00077 0.00000 0.00104 0.00164 2.05473 R13 2.58936 0.01039 0.00000 0.06538 0.06635 2.65570 R14 2.04497 -0.00095 0.00000 -0.00056 0.00085 2.04582 R15 2.05236 0.00001 0.00000 0.00307 0.00307 2.05542 R16 2.04854 0.00002 0.00000 0.00307 0.00307 2.05161 R17 5.08460 0.00076 0.00000 -0.07837 -0.07811 5.00648 R18 4.47991 0.00217 0.00000 0.03417 0.03363 4.51354 R19 2.05845 -0.00029 0.00000 -0.00011 -0.00011 2.05834 R20 2.67805 -0.00700 0.00000 -0.04155 -0.04026 2.63780 R21 2.05750 0.00016 0.00000 0.00034 0.00034 2.05785 A1 1.55491 0.00051 0.00000 0.02040 0.02051 1.57543 A2 1.59766 -0.00054 0.00000 -0.05210 -0.05147 1.54619 A3 2.09575 -0.00042 0.00000 0.00718 0.00730 2.10306 A4 2.10446 0.00016 0.00000 0.01075 0.01033 2.11479 A5 2.27440 0.00030 0.00000 -0.01564 -0.01919 2.25521 A6 1.72186 0.00027 0.00000 0.04456 0.04435 1.76621 A7 2.01469 0.00015 0.00000 -0.00524 -0.00547 2.00922 A8 1.39287 0.00050 0.00000 0.05437 0.05455 1.44743 A9 1.27133 0.00043 0.00000 -0.01301 -0.01158 1.25975 A10 1.35832 -0.00045 0.00000 -0.07368 -0.07217 1.28615 A11 2.03661 -0.00052 0.00000 -0.06789 -0.06907 1.96754 A12 0.70072 -0.00004 0.00000 -0.01099 -0.01063 0.69010 A13 1.76441 0.00128 0.00000 0.00486 0.00290 1.76731 A14 2.27737 -0.00054 0.00000 -0.00089 -0.00255 2.27482 A15 1.46541 0.00188 0.00000 -0.02096 -0.02129 1.44412 A16 1.35067 -0.00053 0.00000 0.02570 0.02580 1.37647 A17 2.09011 -0.00135 0.00000 -0.01639 -0.01643 2.07368 A18 2.00811 0.00007 0.00000 0.00142 0.00157 2.00968 A19 2.10464 0.00114 0.00000 0.01909 0.01950 2.12414 A20 1.81086 -0.00167 0.00000 -0.01441 -0.01546 1.79540 A21 2.09980 0.00083 0.00000 0.00361 0.00270 2.10250 A22 1.99856 -0.00036 0.00000 -0.00179 -0.00202 1.99655 A23 2.10616 -0.00043 0.00000 -0.01089 -0.00969 2.09648 A24 1.92112 -0.00115 0.00000 0.00414 0.00084 1.92196 A25 2.09023 0.00077 0.00000 -0.00213 -0.00290 2.08733 A26 2.09412 -0.00051 0.00000 -0.01032 -0.01025 2.08387 A27 2.32425 -0.00114 0.00000 0.01494 0.01018 2.33443 A28 1.73398 -0.00013 0.00000 -0.03232 -0.03396 1.70002 A29 1.11853 -0.00128 0.00000 -0.00701 -0.00573 1.11280 A30 2.07070 0.00080 0.00000 0.07677 0.07717 2.14786 A31 2.08141 -0.00045 0.00000 -0.04160 -0.04222 2.03919 A32 1.52212 -0.00127 0.00000 0.00056 0.00194 1.52406 A33 1.01484 0.00003 0.00000 -0.00449 -0.00230 1.01255 A34 1.57868 0.00007 0.00000 -0.00159 -0.00016 1.57852 A35 1.58135 0.00134 0.00000 0.05721 0.05859 1.63994 A36 2.01556 -0.00037 0.00000 -0.01362 -0.01451 2.00106 A37 1.39247 0.00042 0.00000 -0.03310 -0.03118 1.36129 A38 1.29339 -0.00014 0.00000 0.03188 0.03334 1.32673 A39 1.34438 0.00076 0.00000 0.07135 0.07241 1.41679 A40 2.03976 0.00077 0.00000 0.06403 0.06384 2.10360 A41 0.72689 -0.00031 0.00000 0.00710 0.00708 0.73397 A42 2.06847 -0.00145 0.00000 -0.01016 -0.01024 2.05822 A43 2.13560 0.00228 0.00000 0.01841 0.01851 2.15411 A44 2.05518 -0.00083 0.00000 -0.00542 -0.00561 2.04956 A45 2.12324 -0.00097 0.00000 -0.00508 -0.00448 2.11877 A46 2.07378 0.00124 0.00000 0.00162 0.00127 2.07505 A47 2.05785 -0.00016 0.00000 -0.00009 -0.00056 2.05729 D1 2.97453 0.00094 0.00000 -0.08255 -0.08266 2.89186 D2 -1.29421 0.00110 0.00000 -0.08709 -0.08787 -1.38208 D3 -1.74860 0.00016 0.00000 0.08974 0.09023 -1.65838 D4 0.04259 -0.00014 0.00000 0.08943 0.08912 0.13171 D5 2.73808 -0.00051 0.00000 0.02002 0.02081 2.75889 D6 -1.78733 -0.00072 0.00000 0.13249 0.13396 -1.65337 D7 -1.30068 0.00007 0.00000 0.07050 0.06953 -1.23116 D8 1.79915 0.00044 0.00000 0.05488 0.05488 1.85403 D9 -2.69284 0.00015 0.00000 0.05458 0.05378 -2.63906 D10 0.00264 -0.00022 0.00000 -0.01483 -0.01453 -0.01189 D11 1.76042 -0.00043 0.00000 0.09764 0.09862 1.85904 D12 2.24707 0.00036 0.00000 0.03565 0.03418 2.28125 D13 0.04727 0.00074 0.00000 0.16781 0.16593 0.21319 D14 1.83846 0.00045 0.00000 0.16750 0.16483 2.00328 D15 -1.74924 0.00008 0.00000 0.09810 0.09652 -1.65272 D16 0.00854 -0.00013 0.00000 0.21057 0.20967 0.21820 D17 0.49519 0.00066 0.00000 0.14857 0.14523 0.64041 D18 -0.43739 0.00080 0.00000 0.09963 0.10177 -0.33562 D19 1.35380 0.00051 0.00000 0.09932 0.10067 1.45447 D20 -2.23390 0.00014 0.00000 0.02992 0.03236 -2.20154 D21 -0.47612 -0.00007 0.00000 0.14239 0.14551 -0.33061 D22 0.01053 0.00071 0.00000 0.08039 0.08107 0.09160 D23 3.00706 0.00114 0.00000 -0.01482 -0.01482 2.99224 D24 -1.96355 -0.00018 0.00000 -0.07142 -0.07245 -2.03600 D25 1.69796 -0.00002 0.00000 -0.11248 -0.11270 1.58526 D26 2.97985 0.00021 0.00000 -0.01987 -0.02083 2.95901 D27 -2.74950 0.00117 0.00000 -0.01401 -0.01452 -2.76401 D28 0.83481 0.00145 0.00000 0.02858 0.02893 0.86373 D29 2.14738 0.00014 0.00000 -0.02802 -0.02870 2.11868 D30 -0.47430 0.00029 0.00000 -0.06908 -0.06894 -0.54325 D31 0.80759 0.00052 0.00000 0.02354 0.02292 0.83051 D32 1.36143 0.00149 0.00000 0.02940 0.02924 1.39067 D33 -1.31597 0.00072 0.00000 0.00830 0.00847 -1.30750 D34 -0.00340 -0.00059 0.00000 -0.04830 -0.04916 -0.05256 D35 -2.62508 -0.00043 0.00000 -0.08936 -0.08940 -2.71448 D36 -1.34319 -0.00020 0.00000 0.00326 0.00246 -1.34073 D37 -0.78935 0.00076 0.00000 0.00911 0.00878 -0.78057 D38 1.90024 0.00000 0.00000 0.03590 0.03634 1.93659 D39 -1.00262 0.00012 0.00000 0.02289 0.02381 -0.97882 D40 2.23371 -0.00006 0.00000 0.00089 0.00076 2.23447 D41 -0.66916 0.00006 0.00000 -0.01211 -0.01177 -0.68093 D42 -0.10069 -0.00016 0.00000 0.02301 0.02385 -0.07683 D43 -3.00356 -0.00004 0.00000 0.01001 0.01132 -2.99224 D44 -2.80187 0.00018 0.00000 0.01207 0.01141 -2.79046 D45 0.57845 0.00030 0.00000 -0.00094 -0.00113 0.57732 D46 -0.86855 0.00196 0.00000 -0.08937 -0.08947 -0.95802 D47 -0.87125 0.00262 0.00000 0.00391 0.00512 -0.86613 D48 -2.99958 0.00136 0.00000 -0.08733 -0.08643 -3.08602 D49 1.26790 0.00172 0.00000 -0.07448 -0.07350 1.19441 D50 1.00839 0.00073 0.00000 0.02017 0.01974 1.02813 D51 -1.87445 0.00027 0.00000 0.03609 0.03613 -1.83832 D52 3.00224 0.00021 0.00000 -0.00239 -0.00353 2.99871 D53 0.11939 -0.00024 0.00000 0.01353 0.01287 0.13225 D54 -0.57774 0.00022 0.00000 -0.02678 -0.02709 -0.60483 D55 2.82260 -0.00024 0.00000 -0.01086 -0.01070 2.81190 D56 0.02181 -0.00072 0.00000 0.01824 0.01829 0.04010 D57 2.90693 -0.00007 0.00000 0.00271 0.00232 2.90925 D58 -2.88278 -0.00051 0.00000 0.00598 0.00643 -2.87635 D59 0.00234 0.00014 0.00000 -0.00955 -0.00953 -0.00720 Item Value Threshold Converged? Maximum Force 0.012976 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.165786 0.001800 NO RMS Displacement 0.043577 0.001200 NO Predicted change in Energy=-2.764152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151041 -0.382605 -0.009500 2 6 0 2.197932 -0.338509 0.089994 3 6 0 1.077174 2.312657 0.016141 4 6 0 -0.608866 0.909464 0.072227 5 1 0 -0.105932 -0.891750 -0.967687 6 1 0 -0.148865 -1.032815 0.857540 7 1 0 -1.042513 1.382274 -0.806099 8 1 0 -0.985412 1.282489 1.019717 9 1 0 0.579381 3.277357 0.077895 10 1 0 2.509356 -1.370260 0.243193 11 6 0 2.404924 0.564806 1.088225 12 1 0 2.809524 0.199313 2.031162 13 6 0 1.893397 1.863410 1.068247 14 1 0 1.920339 2.435526 1.994424 15 1 0 2.111372 -0.032188 -0.947380 16 1 0 1.250928 1.963001 -0.993600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.351493 0.000000 3 C 2.962027 2.879277 0.000000 4 C 1.373218 3.071786 2.194272 0.000000 5 H 1.085995 2.594717 3.554699 2.139799 0.000000 6 H 1.083760 2.564887 3.661053 2.144940 1.831173 7 H 2.131687 3.776845 2.456576 1.087683 2.464646 8 H 2.127910 3.691300 2.514492 1.085666 3.074179 9 H 3.733159 3.961609 1.087317 2.649317 4.352511 10 H 2.849039 1.088561 3.958102 3.866482 2.921460 11 C 2.938630 1.362090 2.442799 3.199059 3.557068 12 H 3.642509 2.105097 3.395227 4.003391 4.322430 13 C 3.222708 2.428614 1.405336 2.857165 3.966516 14 H 4.030904 3.376268 2.153979 3.524285 4.893940 15 H 2.474050 1.085113 2.737925 3.053850 2.378171 16 H 2.904451 2.714395 1.082602 2.388464 3.160909 6 7 8 9 10 6 H 0.000000 7 H 3.065772 0.000000 8 H 2.467133 1.829432 0.000000 9 H 4.440245 2.646380 2.704645 0.000000 10 H 2.749078 4.614458 4.455723 5.035124 0.000000 11 C 3.021167 4.017654 3.466142 3.422179 2.114111 12 H 3.412857 4.928249 4.074044 4.273541 2.398019 13 C 3.550120 3.516281 2.937237 2.169489 3.393632 14 H 4.195653 4.210791 3.274590 2.485947 4.230574 15 H 3.060664 3.459429 3.897167 3.788307 1.834746 16 H 3.789598 2.373240 3.085086 1.823900 3.771462 11 12 13 14 15 11 C 0.000000 12 H 1.089227 0.000000 13 C 1.395862 2.129721 0.000000 14 H 2.134388 2.406792 1.088966 0.000000 15 H 2.141556 3.068016 2.775528 3.844518 0.000000 16 H 2.760554 3.832624 2.161921 3.098335 2.173310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492801 -0.886456 -0.198547 2 6 0 -0.710340 -1.376541 0.461382 3 6 0 -0.179154 1.452849 0.512666 4 6 0 1.630511 0.478630 -0.255994 5 1 0 1.876577 -1.443833 0.650825 6 1 0 1.325875 -1.471610 -1.095356 7 1 0 2.233264 0.989649 0.491403 8 1 0 1.582175 0.979097 -1.218215 9 1 0 0.066883 2.507852 0.419436 10 1 0 -0.844465 -2.442278 0.284807 11 6 0 -1.417594 -0.491685 -0.294998 12 1 0 -2.036751 -0.888230 -1.098624 13 6 0 -1.197337 0.886517 -0.273171 14 1 0 -1.649014 1.486834 -1.061495 15 1 0 -0.340041 -1.115541 1.447398 16 1 0 0.072178 1.018178 1.471792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725037 3.4566827 2.2610682 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4030639638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542406821 A.U. after 13 cycles Convg = 0.7440D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006181049 -0.012193188 -0.001290418 2 6 -0.001347961 -0.013268775 -0.012909047 3 6 0.008059596 -0.005288966 0.013212164 4 6 -0.005732044 0.009938042 0.000833597 5 1 -0.001088858 -0.000303755 -0.000143976 6 1 0.000117806 0.000518249 0.000424505 7 1 0.000798538 0.000166234 0.000370918 8 1 -0.000204419 0.000202985 -0.000503546 9 1 0.001679127 0.000675252 0.000631312 10 1 -0.000828475 0.000133938 -0.002435634 11 6 0.005766842 0.004550534 0.014099098 12 1 0.000078272 0.000224725 0.000826962 13 6 -0.012930642 0.013918884 -0.012201261 14 1 -0.000302015 0.000892429 -0.000845428 15 1 -0.001267727 -0.000346754 0.000892923 16 1 0.001020910 0.000180166 -0.000962169 ------------------------------------------------------------------- Cartesian Forces: Max 0.014099098 RMS 0.005978273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017195304 RMS 0.002595141 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03103 -0.00506 0.00224 0.00520 0.00719 Eigenvalues --- 0.00965 0.01065 0.01322 0.01495 0.01873 Eigenvalues --- 0.01969 0.02026 0.02480 0.02666 0.03125 Eigenvalues --- 0.03307 0.03553 0.03888 0.03984 0.05490 Eigenvalues --- 0.06444 0.06896 0.07275 0.09005 0.09512 Eigenvalues --- 0.09796 0.11026 0.14531 0.16693 0.21681 Eigenvalues --- 0.22751 0.23495 0.24435 0.25144 0.27418 Eigenvalues --- 0.28960 0.29162 0.29263 0.29980 0.32590 Eigenvalues --- 0.40104 0.40108 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R6 1 0.45506 0.42046 0.29107 0.22460 0.21210 R7 D55 D44 D34 D54 1 0.20946 0.16612 -0.15924 -0.15092 0.14618 RFO step: Lambda0=1.200315372D-06 Lambda=-6.04394268D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.05798688 RMS(Int)= 0.00556332 Iteration 2 RMS(Cart)= 0.00388982 RMS(Int)= 0.00168278 Iteration 3 RMS(Cart)= 0.00002664 RMS(Int)= 0.00168261 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00168261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44368 -0.00139 0.00000 0.02335 0.02355 4.46723 R2 2.59501 0.01049 0.00000 0.09349 0.09437 2.68937 R3 2.05223 0.00022 0.00000 -0.00003 -0.00003 2.05220 R4 2.04801 0.00003 0.00000 -0.00209 -0.00209 2.04591 R5 5.38390 -0.00188 0.00000 0.03333 0.03552 5.41943 R6 4.67528 -0.00052 0.00000 -0.03692 -0.03887 4.63641 R7 5.80483 0.00301 0.00000 0.06249 0.05854 5.86337 R8 2.05708 0.00081 0.00000 -0.00178 -0.00123 2.05585 R9 2.57398 0.01720 0.00000 0.07733 0.07836 2.65234 R10 2.05057 -0.00094 0.00000 0.00241 0.00548 2.05605 R11 4.14657 0.00091 0.00000 -0.00091 -0.00239 4.14418 R12 2.05473 -0.00119 0.00000 0.00415 0.00544 2.06018 R13 2.65570 -0.01495 0.00000 -0.07246 -0.07155 2.58415 R14 2.04582 0.00223 0.00000 0.00827 0.00929 2.05511 R15 2.05542 -0.00055 0.00000 -0.00734 -0.00734 2.04809 R16 2.05161 -0.00030 0.00000 -0.00690 -0.00690 2.04471 R17 5.00648 0.00121 0.00000 0.01127 0.01180 5.01828 R18 4.51354 -0.00006 0.00000 0.04947 0.04914 4.56268 R19 2.05834 0.00067 0.00000 0.00085 0.00085 2.05920 R20 2.63780 0.00879 0.00000 0.04412 0.04591 2.68371 R21 2.05785 -0.00026 0.00000 -0.00065 -0.00065 2.05720 A1 1.57543 0.00050 0.00000 0.04388 0.04410 1.61953 A2 1.54619 0.00090 0.00000 -0.02773 -0.02705 1.51914 A3 2.10306 0.00068 0.00000 -0.01056 -0.00941 2.09364 A4 2.11479 -0.00065 0.00000 -0.01514 -0.01597 2.09882 A5 2.25521 -0.00116 0.00000 -0.02680 -0.03201 2.22320 A6 1.76621 -0.00127 0.00000 0.03938 0.03931 1.80552 A7 2.00922 0.00007 0.00000 0.02635 0.02627 2.03549 A8 1.44743 0.00002 0.00000 0.08237 0.08287 1.53030 A9 1.25975 0.00069 0.00000 0.00093 0.00287 1.26262 A10 1.28615 0.00088 0.00000 -0.04870 -0.04708 1.23907 A11 1.96754 0.00083 0.00000 -0.04046 -0.04146 1.92609 A12 0.69010 0.00004 0.00000 -0.00184 -0.00163 0.68846 A13 1.76731 -0.00071 0.00000 0.01292 0.01116 1.77846 A14 2.27482 0.00121 0.00000 0.00761 0.00485 2.27967 A15 1.44412 -0.00250 0.00000 -0.03601 -0.03692 1.40721 A16 1.37647 0.00030 0.00000 0.02266 0.02440 1.40087 A17 2.07368 0.00219 0.00000 0.00424 0.00467 2.07836 A18 2.00968 -0.00066 0.00000 0.00228 0.00177 2.01145 A19 2.12414 -0.00136 0.00000 -0.00371 -0.00288 2.12126 A20 1.79540 0.00173 0.00000 -0.00515 -0.00796 1.78744 A21 2.10250 -0.00187 0.00000 -0.01255 -0.01142 2.09108 A22 1.99655 0.00054 0.00000 -0.00973 -0.01087 1.98568 A23 2.09648 0.00076 0.00000 0.01232 0.01286 2.10934 A24 1.92196 0.00101 0.00000 -0.01663 -0.02070 1.90127 A25 2.08733 -0.00072 0.00000 -0.00565 -0.00624 2.08109 A26 2.08387 0.00089 0.00000 -0.01134 -0.01045 2.07342 A27 2.33443 0.00058 0.00000 -0.01790 -0.02626 2.30817 A28 1.70002 -0.00012 0.00000 -0.06319 -0.06516 1.63487 A29 1.11280 0.00129 0.00000 -0.00317 -0.00127 1.11153 A30 2.14786 -0.00066 0.00000 0.07678 0.07628 2.22415 A31 2.03919 0.00094 0.00000 -0.06733 -0.06716 1.97203 A32 1.52406 0.00093 0.00000 -0.00320 -0.00123 1.52283 A33 1.01255 -0.00008 0.00000 -0.00994 -0.00799 1.00456 A34 1.57852 -0.00012 0.00000 -0.00893 -0.00789 1.57063 A35 1.63994 -0.00107 0.00000 0.05289 0.05510 1.69504 A36 2.00106 -0.00016 0.00000 0.00497 0.00473 2.00579 A37 1.36129 -0.00025 0.00000 -0.04870 -0.04629 1.31501 A38 1.32673 0.00016 0.00000 0.03726 0.03880 1.36554 A39 1.41679 -0.00051 0.00000 0.09224 0.09514 1.51193 A40 2.10360 -0.00045 0.00000 0.05935 0.05812 2.16173 A41 0.73397 0.00021 0.00000 -0.00392 -0.00384 0.73013 A42 2.05822 0.00245 0.00000 0.00742 0.00740 2.06562 A43 2.15411 -0.00391 0.00000 -0.01330 -0.01296 2.14116 A44 2.04956 0.00146 0.00000 0.00567 0.00518 2.05475 A45 2.11877 0.00277 0.00000 0.00678 0.00674 2.12551 A46 2.07505 -0.00251 0.00000 -0.00860 -0.00869 2.06636 A47 2.05729 -0.00018 0.00000 0.00215 0.00199 2.05928 D1 2.89186 -0.00090 0.00000 -0.12966 -0.13032 2.76154 D2 -1.38208 -0.00085 0.00000 -0.10422 -0.10563 -1.48771 D3 -1.65838 -0.00050 0.00000 0.09504 0.09647 -1.56190 D4 0.13171 -0.00034 0.00000 0.06997 0.07020 0.20191 D5 2.75889 -0.00034 0.00000 0.04555 0.04671 2.80560 D6 -1.65337 0.00039 0.00000 0.16796 0.16750 -1.48587 D7 -1.23116 -0.00044 0.00000 0.06214 0.06174 -1.16942 D8 1.85403 -0.00082 0.00000 0.08750 0.08826 1.94229 D9 -2.63906 -0.00066 0.00000 0.06243 0.06198 -2.57708 D10 -0.01189 -0.00066 0.00000 0.03801 0.03850 0.02661 D11 1.85904 0.00007 0.00000 0.16042 0.15929 2.01833 D12 2.28125 -0.00076 0.00000 0.05460 0.05352 2.33478 D13 0.21319 -0.00077 0.00000 0.18898 0.18715 0.40034 D14 2.00328 -0.00061 0.00000 0.16391 0.16087 2.16416 D15 -1.65272 -0.00061 0.00000 0.13949 0.13739 -1.51534 D16 0.21820 0.00011 0.00000 0.26190 0.25818 0.47638 D17 0.64041 -0.00072 0.00000 0.15608 0.15241 0.79283 D18 -0.33562 -0.00037 0.00000 0.11749 0.12050 -0.21512 D19 1.45447 -0.00021 0.00000 0.09242 0.09423 1.54870 D20 -2.20154 -0.00021 0.00000 0.06800 0.07074 -2.13080 D21 -0.33061 0.00051 0.00000 0.19041 0.19153 -0.13908 D22 0.09160 -0.00032 0.00000 0.08459 0.08577 0.17737 D23 2.99224 -0.00065 0.00000 -0.00855 -0.00885 2.98339 D24 -2.03600 0.00076 0.00000 -0.07987 -0.08150 -2.11750 D25 1.58526 0.00049 0.00000 -0.11276 -0.11301 1.47225 D26 2.95901 0.00026 0.00000 -0.00015 -0.00041 2.95860 D27 -2.76401 -0.00053 0.00000 -0.01148 -0.01222 -2.77623 D28 0.86373 -0.00179 0.00000 0.01596 0.01669 0.88042 D29 2.11868 -0.00038 0.00000 -0.05537 -0.05596 2.06272 D30 -0.54325 -0.00066 0.00000 -0.08826 -0.08747 -0.63071 D31 0.83051 -0.00089 0.00000 0.02435 0.02512 0.85563 D32 1.39067 -0.00168 0.00000 0.01302 0.01332 1.40398 D33 -1.30750 -0.00108 0.00000 0.01471 0.01521 -1.29230 D34 -0.05256 0.00033 0.00000 -0.05662 -0.05744 -0.11000 D35 -2.71448 0.00005 0.00000 -0.08951 -0.08895 -2.80344 D36 -1.34073 -0.00017 0.00000 0.02310 0.02364 -1.31709 D37 -0.78057 -0.00097 0.00000 0.01177 0.01183 -0.76874 D38 1.93659 -0.00043 0.00000 0.01576 0.01797 1.95455 D39 -0.97882 -0.00068 0.00000 0.01598 0.01913 -0.95969 D40 2.23447 0.00043 0.00000 -0.01718 -0.01879 2.21568 D41 -0.68093 0.00017 0.00000 -0.01696 -0.01763 -0.69856 D42 -0.07683 -0.00016 0.00000 -0.00498 -0.00331 -0.08015 D43 -2.99224 -0.00042 0.00000 -0.00476 -0.00215 -2.99439 D44 -2.79046 -0.00048 0.00000 -0.01312 -0.01348 -2.80394 D45 0.57732 -0.00074 0.00000 -0.01290 -0.01231 0.56501 D46 -0.95802 -0.00265 0.00000 -0.14522 -0.14520 -1.10322 D47 -0.86613 -0.00323 0.00000 -0.03453 -0.03433 -0.90046 D48 -3.08602 -0.00205 0.00000 -0.13121 -0.13054 3.06663 D49 1.19441 -0.00184 0.00000 -0.13763 -0.13716 1.05725 D50 1.02813 -0.00034 0.00000 0.02678 0.02528 1.05341 D51 -1.83832 -0.00062 0.00000 0.02512 0.02487 -1.81345 D52 2.99871 0.00082 0.00000 0.02409 0.02208 3.02079 D53 0.13225 0.00054 0.00000 0.02244 0.02168 0.15393 D54 -0.60483 -0.00045 0.00000 -0.00312 -0.00359 -0.60842 D55 2.81190 -0.00074 0.00000 -0.00478 -0.00400 2.80790 D56 0.04010 0.00039 0.00000 0.01106 0.01172 0.05182 D57 2.90925 0.00031 0.00000 0.01105 0.01050 2.91975 D58 -2.87635 0.00000 0.00000 0.01105 0.01259 -2.86375 D59 -0.00720 -0.00007 0.00000 0.01104 0.01137 0.00418 Item Value Threshold Converged? Maximum Force 0.017195 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.243065 0.001800 NO RMS Displacement 0.059662 0.001200 NO Predicted change in Energy=-4.207968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150418 -0.403736 -0.075226 2 6 0 2.205795 -0.373560 0.113530 3 6 0 1.091964 2.300254 -0.004369 4 6 0 -0.611533 0.926189 0.134635 5 1 0 -0.117731 -0.814126 -1.080146 6 1 0 -0.150522 -1.116127 0.740024 7 1 0 -1.100980 1.451112 -0.677475 8 1 0 -0.936266 1.215008 1.125535 9 1 0 0.613530 3.279540 0.020780 10 1 0 2.512809 -1.401628 0.293442 11 6 0 2.403168 0.583583 1.120949 12 1 0 2.789870 0.249632 2.083415 13 6 0 1.878000 1.900633 1.040829 14 1 0 1.891259 2.511596 1.941741 15 1 0 2.126371 -0.089471 -0.933732 16 1 0 1.266386 1.923271 -1.009434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.363954 0.000000 3 C 2.976591 2.898931 0.000000 4 C 1.423154 3.102762 2.193007 0.000000 5 H 1.085980 2.649100 3.509989 2.179043 0.000000 6 H 1.082651 2.548750 3.710734 2.179468 1.845345 7 H 2.169500 3.858740 2.446040 1.083801 2.502044 8 H 2.163265 3.663366 2.562842 1.082012 3.106833 9 H 3.762891 3.986107 1.090198 2.655560 4.301730 10 H 2.867836 1.087911 3.976358 3.899419 3.025168 11 C 2.987714 1.403557 2.435684 3.190394 3.626753 12 H 3.705660 2.147082 3.383309 3.978067 4.426493 13 C 3.266523 2.477759 1.367475 2.822853 3.981380 14 H 4.090937 3.430075 2.114446 3.470319 4.922222 15 H 2.453480 1.088013 2.764869 3.109517 2.362744 16 H 2.880111 2.723779 1.087518 2.414466 3.068244 6 7 8 9 10 6 H 0.000000 7 H 3.082757 0.000000 8 H 2.490020 1.825848 0.000000 9 H 4.519178 2.601970 2.807961 0.000000 10 H 2.715562 4.705346 4.408546 5.059144 0.000000 11 C 3.091188 4.033111 3.398608 3.417800 2.153567 12 H 3.509402 4.919835 3.966557 4.262776 2.451006 13 C 3.647769 3.468278 2.897818 2.130907 3.444778 14 H 4.332824 4.115630 3.215934 2.431547 4.291450 15 H 3.006614 3.585367 3.914332 3.814448 1.837675 16 H 3.782350 2.436709 3.148239 1.824014 3.782329 11 12 13 14 15 11 C 0.000000 12 H 1.089680 0.000000 13 C 1.420156 2.155063 0.000000 14 H 2.157078 2.438043 1.088621 0.000000 15 H 2.179755 3.107796 2.814443 3.884479 0.000000 16 H 2.761444 3.832465 2.139664 3.073439 2.190077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560134 -0.838045 -0.145986 2 6 0 -0.650241 -1.445943 0.431060 3 6 0 -0.249030 1.422894 0.543341 4 6 0 1.583455 0.575134 -0.312567 5 1 0 1.974307 -1.285033 0.752910 6 1 0 1.454287 -1.487006 -1.006091 7 1 0 2.178099 1.178145 0.363747 8 1 0 1.468687 0.984664 -1.307486 9 1 0 -0.061505 2.495881 0.497889 10 1 0 -0.740542 -2.509943 0.222975 11 6 0 -1.406984 -0.536511 -0.324086 12 1 0 -2.006288 -0.921361 -1.148784 13 6 0 -1.223116 0.869215 -0.240614 14 1 0 -1.692139 1.491809 -1.000541 15 1 0 -0.288657 -1.196819 1.426534 16 1 0 0.028438 0.969192 1.491951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2772821 3.4401140 2.2352675 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8783397902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540629305 A.U. after 14 cycles Convg = 0.5928D-08 -V/T = 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004962063 0.027872583 0.006853197 2 6 -0.000380637 0.014079952 0.011520490 3 6 -0.013075963 0.005907076 -0.015221749 4 6 0.010264834 -0.028438652 -0.007931007 5 1 -0.001381137 -0.000507645 0.000599142 6 1 -0.000366144 -0.000343420 -0.000264799 7 1 0.000007339 0.000698985 -0.001902052 8 1 -0.000006562 0.000862252 0.001951080 9 1 0.001208049 -0.001001030 -0.000129508 10 1 -0.000601944 0.000412038 -0.001134094 11 6 -0.005252701 -0.002021313 -0.013663498 12 1 0.000016432 0.000003923 -0.000785799 13 6 0.013024345 -0.017245593 0.014288332 14 1 0.001117508 -0.000573283 0.000742693 15 1 0.000731995 0.000062216 0.003360669 16 1 -0.000343351 0.000231911 0.001716901 ------------------------------------------------------------------- Cartesian Forces: Max 0.028438652 RMS 0.008560142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024300810 RMS 0.003486093 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03099 -0.00591 0.00217 0.00527 0.00719 Eigenvalues --- 0.00966 0.01068 0.01318 0.01493 0.01869 Eigenvalues --- 0.01973 0.02034 0.02481 0.02658 0.03129 Eigenvalues --- 0.03297 0.03573 0.03883 0.03951 0.05481 Eigenvalues --- 0.06423 0.06938 0.07321 0.09008 0.09513 Eigenvalues --- 0.09799 0.10971 0.14551 0.16750 0.22168 Eigenvalues --- 0.22751 0.23595 0.24404 0.25157 0.27523 Eigenvalues --- 0.28995 0.29169 0.29321 0.30004 0.34763 Eigenvalues --- 0.40107 0.40136 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R6 1 0.45310 0.41989 0.29191 0.22379 0.21495 R7 D55 D44 D34 D54 1 0.20678 0.16620 -0.15955 -0.15421 0.14616 RFO step: Lambda0=1.436642478D-06 Lambda=-7.34601521D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.05321770 RMS(Int)= 0.00283277 Iteration 2 RMS(Cart)= 0.00275675 RMS(Int)= 0.00149565 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00149564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46723 0.00174 0.00000 0.02997 0.02883 4.49606 R2 2.68937 -0.02430 0.00000 -0.14633 -0.14628 2.54309 R3 2.05220 -0.00041 0.00000 0.00154 0.00154 2.05374 R4 2.04591 0.00003 0.00000 0.00225 0.00225 2.04817 R5 5.41943 0.00250 0.00000 0.03607 0.03666 5.45609 R6 4.63641 -0.00045 0.00000 -0.03464 -0.03299 4.60342 R7 5.86337 -0.00757 0.00000 -0.05771 -0.06139 5.80198 R8 2.05585 -0.00258 0.00000 -0.00407 -0.00307 2.05278 R9 2.65234 -0.01648 0.00000 -0.05124 -0.05006 2.60228 R10 2.05605 -0.00256 0.00000 -0.01481 -0.01349 2.04255 R11 4.14418 -0.00163 0.00000 -0.04354 -0.04442 4.09977 R12 2.06018 -0.00065 0.00000 -0.00217 -0.00046 2.05972 R13 2.58415 0.01668 0.00000 0.07656 0.07807 2.66222 R14 2.05511 -0.00280 0.00000 -0.00363 -0.00254 2.05257 R15 2.04809 0.00176 0.00000 0.01195 0.01195 2.06004 R16 2.04471 0.00202 0.00000 0.01438 0.01438 2.05909 R17 5.01828 -0.00014 0.00000 0.02396 0.02375 5.04203 R18 4.56268 -0.00009 0.00000 0.02763 0.02673 4.58941 R19 2.05920 -0.00069 0.00000 -0.00059 -0.00059 2.05861 R20 2.68371 -0.01146 0.00000 -0.02319 -0.02067 2.66303 R21 2.05720 0.00030 0.00000 0.00084 0.00084 2.05803 A1 1.61953 -0.00111 0.00000 0.02006 0.01992 1.63945 A2 1.51914 -0.00125 0.00000 -0.03491 -0.03375 1.48539 A3 2.09364 -0.00129 0.00000 0.00988 0.01012 2.10377 A4 2.09882 0.00047 0.00000 0.01753 0.01764 2.11646 A5 2.22320 0.00306 0.00000 -0.00923 -0.01278 2.21043 A6 1.80552 0.00317 0.00000 0.05085 0.04980 1.85532 A7 2.03549 0.00028 0.00000 -0.02699 -0.02716 2.00833 A8 1.53030 -0.00058 0.00000 0.04579 0.04611 1.57641 A9 1.26262 -0.00057 0.00000 -0.00166 -0.00059 1.26203 A10 1.23907 -0.00071 0.00000 -0.05620 -0.05411 1.18497 A11 1.92609 -0.00168 0.00000 -0.05806 -0.05908 1.86700 A12 0.68846 -0.00097 0.00000 -0.00631 -0.00598 0.68248 A13 1.77846 -0.00067 0.00000 -0.00478 -0.00814 1.77032 A14 2.27967 -0.00247 0.00000 -0.03147 -0.03180 2.24787 A15 1.40721 0.00340 0.00000 -0.01299 -0.01354 1.39367 A16 1.40087 -0.00093 0.00000 0.01828 0.01729 1.41815 A17 2.07836 -0.00194 0.00000 0.01058 0.01052 2.08888 A18 2.01145 0.00103 0.00000 0.00139 0.00212 2.01356 A19 2.12126 0.00103 0.00000 -0.00207 -0.00240 2.11886 A20 1.78744 -0.00184 0.00000 -0.04156 -0.04308 1.74436 A21 2.09108 0.00102 0.00000 0.00130 0.00270 2.09378 A22 1.98568 0.00013 0.00000 -0.00194 -0.00368 1.98200 A23 2.10934 -0.00141 0.00000 -0.01364 -0.01338 2.09596 A24 1.90127 -0.00075 0.00000 0.00022 -0.00412 1.89714 A25 2.08109 0.00096 0.00000 0.01969 0.01794 2.09903 A26 2.07342 -0.00121 0.00000 0.00601 0.00746 2.08088 A27 2.30817 -0.00081 0.00000 -0.01397 -0.02101 2.28717 A28 1.63487 0.00034 0.00000 -0.04068 -0.04306 1.59181 A29 1.11153 -0.00119 0.00000 0.01203 0.01433 1.12586 A30 2.22415 0.00030 0.00000 0.09682 0.09602 2.32016 A31 1.97203 -0.00099 0.00000 -0.08182 -0.08143 1.89060 A32 1.52283 -0.00148 0.00000 0.00557 0.00791 1.53074 A33 1.00456 -0.00004 0.00000 0.00772 0.00974 1.01430 A34 1.57063 -0.00026 0.00000 -0.02028 -0.01849 1.55214 A35 1.69504 0.00094 0.00000 0.01291 0.01513 1.71018 A36 2.00579 0.00038 0.00000 -0.02410 -0.02348 1.98230 A37 1.31501 0.00038 0.00000 -0.05473 -0.05032 1.26468 A38 1.36554 -0.00038 0.00000 0.03683 0.03910 1.40464 A39 1.51193 0.00058 0.00000 0.04942 0.05129 1.56322 A40 2.16173 0.00027 0.00000 0.01135 0.01065 2.17238 A41 0.73013 -0.00060 0.00000 -0.00562 -0.00543 0.72470 A42 2.06562 -0.00178 0.00000 0.00213 0.00204 2.06766 A43 2.14116 0.00309 0.00000 0.00675 0.00677 2.14793 A44 2.05475 -0.00138 0.00000 -0.00847 -0.00851 2.04624 A45 2.12551 -0.00265 0.00000 -0.00518 -0.00489 2.12062 A46 2.06636 0.00272 0.00000 0.00885 0.00883 2.07519 A47 2.05928 -0.00003 0.00000 -0.00222 -0.00258 2.05670 D1 2.76154 0.00110 0.00000 -0.08640 -0.08647 2.67507 D2 -1.48771 0.00138 0.00000 -0.11511 -0.11575 -1.60346 D3 -1.56190 -0.00049 0.00000 0.10225 0.10385 -1.45805 D4 0.20191 -0.00086 0.00000 0.08638 0.08643 0.28835 D5 2.80560 -0.00048 0.00000 0.08229 0.08324 2.88884 D6 -1.48587 -0.00182 0.00000 0.15898 0.15796 -1.32791 D7 -1.16942 -0.00056 0.00000 0.06778 0.06722 -1.10220 D8 1.94229 0.00118 0.00000 0.10647 0.10748 2.04977 D9 -2.57708 0.00082 0.00000 0.09061 0.09006 -2.48702 D10 0.02661 0.00119 0.00000 0.08651 0.08686 0.11348 D11 2.01833 -0.00015 0.00000 0.16321 0.16159 2.17991 D12 2.33478 0.00111 0.00000 0.07201 0.07085 2.40562 D13 0.40034 0.00009 0.00000 0.17600 0.17582 0.57616 D14 2.16416 -0.00027 0.00000 0.16013 0.15840 2.32256 D15 -1.51534 0.00011 0.00000 0.15604 0.15520 -1.36014 D16 0.47638 -0.00123 0.00000 0.23273 0.22992 0.70630 D17 0.79283 0.00002 0.00000 0.14153 0.13919 0.93201 D18 -0.21512 0.00040 0.00000 0.12874 0.13153 -0.08358 D19 1.54870 0.00003 0.00000 0.11288 0.11411 1.66281 D20 -2.13080 0.00041 0.00000 0.10878 0.11092 -2.01988 D21 -0.13908 -0.00093 0.00000 0.18548 0.18564 0.04656 D22 0.17737 0.00033 0.00000 0.09428 0.09490 0.27227 D23 2.98339 0.00163 0.00000 0.03283 0.03342 3.01681 D24 -2.11750 -0.00025 0.00000 -0.06764 -0.06949 -2.18698 D25 1.47225 0.00053 0.00000 -0.03080 -0.03046 1.44179 D26 2.95860 0.00060 0.00000 0.03231 0.03272 2.99132 D27 -2.77623 0.00134 0.00000 0.02475 0.02474 -2.75149 D28 0.88042 0.00197 0.00000 0.04003 0.04017 0.92059 D29 2.06272 0.00010 0.00000 -0.06044 -0.06274 1.99998 D30 -0.63071 0.00087 0.00000 -0.02360 -0.02372 -0.65443 D31 0.85563 0.00095 0.00000 0.03951 0.03947 0.89510 D32 1.40398 0.00169 0.00000 0.03196 0.03149 1.43547 D33 -1.29230 0.00168 0.00000 0.04388 0.04399 -1.24831 D34 -0.11000 -0.00020 0.00000 -0.05659 -0.05892 -0.16892 D35 -2.80344 0.00058 0.00000 -0.01976 -0.01990 -2.82333 D36 -1.31709 0.00065 0.00000 0.04336 0.04329 -1.27380 D37 -0.76874 0.00139 0.00000 0.03580 0.03531 -0.73343 D38 1.95455 0.00110 0.00000 0.02882 0.02830 1.98285 D39 -0.95969 0.00169 0.00000 0.02782 0.02786 -0.93183 D40 2.21568 -0.00071 0.00000 -0.02324 -0.02294 2.19274 D41 -0.69856 -0.00013 0.00000 -0.02424 -0.02338 -0.72194 D42 -0.08015 0.00069 0.00000 0.01864 0.01980 -0.06035 D43 -2.99439 0.00128 0.00000 0.01764 0.01936 -2.97503 D44 -2.80394 0.00013 0.00000 -0.00905 -0.01019 -2.81413 D45 0.56501 0.00072 0.00000 -0.01005 -0.01063 0.55437 D46 -1.10322 0.00308 0.00000 -0.10918 -0.10935 -1.21256 D47 -0.90046 0.00338 0.00000 0.00255 0.00315 -0.89731 D48 3.06663 0.00231 0.00000 -0.12231 -0.12053 2.94609 D49 1.05725 0.00190 0.00000 -0.09593 -0.09496 0.96229 D50 1.05341 0.00004 0.00000 0.00388 0.00298 1.05639 D51 -1.81345 -0.00016 0.00000 -0.00196 -0.00245 -1.81590 D52 3.02079 0.00053 0.00000 0.02384 0.02274 3.04354 D53 0.15393 0.00033 0.00000 0.01800 0.01732 0.17125 D54 -0.60842 -0.00006 0.00000 -0.01025 -0.01067 -0.61909 D55 2.80790 -0.00025 0.00000 -0.01608 -0.01610 2.79180 D56 0.05182 -0.00070 0.00000 0.01693 0.01644 0.06826 D57 2.91975 -0.00009 0.00000 0.02441 0.02354 2.94330 D58 -2.86375 -0.00007 0.00000 0.01465 0.01474 -2.84902 D59 0.00418 0.00054 0.00000 0.02213 0.02184 0.02602 Item Value Threshold Converged? Maximum Force 0.024301 0.000450 NO RMS Force 0.003486 0.000300 NO Maximum Displacement 0.235395 0.001800 NO RMS Displacement 0.054379 0.001200 NO Predicted change in Energy=-5.456729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150593 -0.346419 -0.114124 2 6 0 2.213057 -0.372488 0.156274 3 6 0 1.067429 2.280962 -0.059042 4 6 0 -0.583824 0.893841 0.177600 5 1 0 -0.111538 -0.689561 -1.144584 6 1 0 -0.151555 -1.132586 0.631971 7 1 0 -1.144828 1.467595 -0.560272 8 1 0 -0.841019 1.138977 1.207666 9 1 0 0.606880 3.268788 -0.068892 10 1 0 2.495325 -1.402477 0.354919 11 6 0 2.386600 0.582650 1.132954 12 1 0 2.753474 0.266758 2.108834 13 6 0 1.871358 1.890238 1.029865 14 1 0 1.891669 2.516589 1.920557 15 1 0 2.146284 -0.103899 -0.888564 16 1 0 1.262983 1.883202 -1.050664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.379210 0.000000 3 C 2.896506 2.898210 0.000000 4 C 1.345747 3.070275 2.169503 0.000000 5 H 1.086793 2.682631 3.375259 2.116219 0.000000 6 H 1.083844 2.528918 3.689950 2.121253 1.831399 7 H 2.116175 3.895477 2.409747 1.090126 2.462200 8 H 2.104809 3.566137 2.559464 1.089623 3.067372 9 H 3.693987 3.986151 1.089956 2.668129 4.164344 10 H 2.887238 1.086284 3.972150 3.845215 3.090712 11 C 2.975857 1.377066 2.458725 3.135755 3.611979 12 H 3.708252 2.124424 3.405796 3.906463 4.439320 13 C 3.224846 2.449459 1.408788 2.783358 3.913498 14 H 4.062952 3.400405 2.157244 3.435008 4.866963 15 H 2.436025 1.080872 2.745832 3.096074 2.346552 16 H 2.801163 2.729007 1.086172 2.428613 2.918430 6 7 8 9 10 6 H 0.000000 7 H 3.028032 0.000000 8 H 2.442700 1.823703 0.000000 9 H 4.520899 2.560124 2.874388 0.000000 10 H 2.674990 4.724998 4.279878 5.056339 0.000000 11 C 3.104069 4.015112 3.276065 3.439066 2.134922 12 H 3.546615 4.874720 3.807000 4.285153 2.434996 13 C 3.658956 3.435774 2.820105 2.169464 3.418605 14 H 4.376265 4.058967 3.142231 2.484832 4.263180 15 H 2.941137 3.661801 3.855243 3.796926 1.831499 16 H 3.731910 2.492141 3.175020 1.820493 3.780215 11 12 13 14 15 11 C 0.000000 12 H 1.089369 0.000000 13 C 1.409215 2.139623 0.000000 14 H 2.146019 2.416588 1.089064 0.000000 15 H 2.148404 3.080659 2.780744 3.850058 0.000000 16 H 2.778874 3.849270 2.167665 3.102351 2.180612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506172 -0.879633 -0.104804 2 6 0 -0.756753 -1.395871 0.417982 3 6 0 -0.113147 1.426036 0.567085 4 6 0 1.576534 0.438107 -0.368711 5 1 0 1.891270 -1.276779 0.830660 6 1 0 1.391259 -1.607187 -0.899901 7 1 0 2.244193 1.078948 0.207421 8 1 0 1.410086 0.786234 -1.387720 9 1 0 0.133324 2.487541 0.545552 10 1 0 -0.897219 -2.450510 0.198848 11 6 0 -1.430476 -0.449965 -0.322065 12 1 0 -2.049485 -0.785298 -1.153393 13 6 0 -1.159710 0.930259 -0.235159 14 1 0 -1.602546 1.583660 -0.985509 15 1 0 -0.381102 -1.174418 1.406987 16 1 0 0.124505 0.944212 1.511085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3588387 3.4789850 2.2851130 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6449135637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539304118 A.U. after 13 cycles Convg = 0.6262D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011450410 -0.038424293 -0.006482520 2 6 -0.000270315 -0.000285490 0.000154417 3 6 0.011391328 -0.002967111 0.014847038 4 6 -0.017834578 0.036168025 0.006571666 5 1 -0.001318917 -0.000920277 -0.000271196 6 1 0.001752787 0.000105771 0.000279212 7 1 0.003248639 0.000327815 -0.000047932 8 1 0.000299120 0.000373858 -0.002171835 9 1 0.000816835 -0.001251892 0.001657802 10 1 0.000064014 -0.000655648 -0.001118007 11 6 -0.000620636 0.003912946 0.001849722 12 1 0.000426136 -0.000190569 -0.000037462 13 6 -0.007586373 0.003811429 -0.013840062 14 1 -0.000699650 0.000330402 -0.000830036 15 1 -0.000116922 0.000377608 -0.001615095 16 1 -0.001001880 -0.000712576 0.001054287 ------------------------------------------------------------------- Cartesian Forces: Max 0.038424293 RMS 0.009123987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033250039 RMS 0.003666704 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03090 -0.00840 0.00211 0.00534 0.00717 Eigenvalues --- 0.00966 0.01063 0.01311 0.01490 0.01862 Eigenvalues --- 0.01958 0.02030 0.02479 0.02648 0.03088 Eigenvalues --- 0.03280 0.03604 0.03877 0.03902 0.05491 Eigenvalues --- 0.06367 0.06920 0.07391 0.09000 0.09529 Eigenvalues --- 0.09819 0.10870 0.14518 0.17083 0.22749 Eigenvalues --- 0.22950 0.23625 0.24254 0.25692 0.27388 Eigenvalues --- 0.29035 0.29173 0.29680 0.30183 0.36520 Eigenvalues --- 0.40107 0.40172 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R6 1 0.44504 0.42048 0.29165 0.21894 0.21872 R7 D55 D44 D34 D54 1 0.21138 0.16660 -0.15945 -0.15347 0.14713 RFO step: Lambda0=3.047959703D-05 Lambda=-9.24539742D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.05725757 RMS(Int)= 0.00529906 Iteration 2 RMS(Cart)= 0.00381196 RMS(Int)= 0.00208937 Iteration 3 RMS(Cart)= 0.00002628 RMS(Int)= 0.00208923 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00208923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49606 -0.00224 0.00000 0.03680 0.03854 4.53459 R2 2.54309 0.03325 0.00000 0.16132 0.16310 2.70619 R3 2.05374 0.00050 0.00000 0.00072 0.00072 2.05446 R4 2.04817 0.00012 0.00000 -0.00106 -0.00106 2.04711 R5 5.45609 -0.00468 0.00000 0.00901 0.01204 5.46813 R6 4.60342 -0.00042 0.00000 -0.04779 -0.05052 4.55290 R7 5.80198 0.00723 0.00000 0.03140 0.02462 5.82659 R8 2.05278 0.00444 0.00000 0.00524 0.00617 2.05895 R9 2.60228 0.00284 0.00000 -0.01850 -0.01751 2.58476 R10 2.04255 0.00124 0.00000 0.01914 0.02166 2.06421 R11 4.09977 0.00126 0.00000 0.02969 0.02814 4.12791 R12 2.05972 -0.00036 0.00000 0.00000 0.00163 2.06135 R13 2.66222 -0.01555 0.00000 -0.05735 -0.05537 2.60686 R14 2.05257 0.00024 0.00000 0.00170 0.00202 2.05458 R15 2.06004 -0.00147 0.00000 -0.00802 -0.00802 2.05202 R16 2.05909 -0.00204 0.00000 -0.01052 -0.01052 2.04856 R17 5.04203 -0.00098 0.00000 0.02730 0.02787 5.06990 R18 4.58941 -0.00090 0.00000 -0.00979 -0.00972 4.57969 R19 2.05861 0.00016 0.00000 0.00000 0.00000 2.05861 R20 2.66303 0.00069 0.00000 -0.02225 -0.01957 2.64346 R21 2.05803 -0.00050 0.00000 -0.00083 -0.00083 2.05720 A1 1.63945 0.00238 0.00000 0.05582 0.05459 1.69404 A2 1.48539 0.00255 0.00000 -0.00174 -0.00055 1.48484 A3 2.10377 0.00190 0.00000 -0.00182 -0.00003 2.10374 A4 2.11646 0.00033 0.00000 -0.01238 -0.01387 2.10259 A5 2.21043 -0.00540 0.00000 -0.07456 -0.07813 2.13230 A6 1.85532 -0.00619 0.00000 -0.00090 -0.00086 1.85446 A7 2.00833 -0.00145 0.00000 0.01815 0.01791 2.02624 A8 1.57641 0.00130 0.00000 0.08732 0.08734 1.66375 A9 1.26203 0.00217 0.00000 0.02023 0.02123 1.28326 A10 1.18497 0.00133 0.00000 -0.02226 -0.02027 1.16469 A11 1.86700 0.00262 0.00000 -0.02148 -0.02263 1.84437 A12 0.68248 0.00128 0.00000 0.00314 0.00331 0.68579 A13 1.77032 0.00335 0.00000 0.04848 0.04623 1.81655 A14 2.24787 0.00254 0.00000 -0.00904 -0.01268 2.23519 A15 1.39367 -0.00269 0.00000 -0.01089 -0.01254 1.38113 A16 1.41815 0.00125 0.00000 0.01364 0.01666 1.43481 A17 2.08888 0.00194 0.00000 0.01106 0.01168 2.10055 A18 2.01356 -0.00139 0.00000 -0.00587 -0.00617 2.00739 A19 2.11886 -0.00110 0.00000 -0.00347 -0.00285 2.11601 A20 1.74436 0.00178 0.00000 0.00227 -0.00123 1.74313 A21 2.09378 -0.00056 0.00000 0.00045 0.00274 2.09652 A22 1.98200 -0.00029 0.00000 -0.01301 -0.01489 1.96711 A23 2.09596 0.00111 0.00000 0.02148 0.02190 2.11785 A24 1.89714 -0.00090 0.00000 -0.03483 -0.03933 1.85781 A25 2.09903 -0.00107 0.00000 -0.01171 -0.01348 2.08555 A26 2.08088 0.00110 0.00000 0.00440 0.00653 2.08742 A27 2.28717 -0.00079 0.00000 -0.05044 -0.05740 2.22977 A28 1.59181 -0.00078 0.00000 -0.06397 -0.06754 1.52426 A29 1.12586 -0.00158 0.00000 -0.01737 -0.01457 1.11129 A30 2.32016 -0.00124 0.00000 0.05345 0.05256 2.37272 A31 1.89060 0.00054 0.00000 -0.09244 -0.09111 1.79949 A32 1.53074 -0.00143 0.00000 -0.01969 -0.01663 1.51411 A33 1.01430 -0.00124 0.00000 -0.00656 -0.00385 1.01045 A34 1.55214 0.00077 0.00000 -0.01301 -0.01145 1.54069 A35 1.71018 -0.00049 0.00000 0.01875 0.01962 1.72980 A36 1.98230 0.00030 0.00000 0.02454 0.02427 2.00657 A37 1.26468 0.00085 0.00000 -0.03590 -0.03376 1.23093 A38 1.40464 -0.00001 0.00000 0.01676 0.01840 1.42304 A39 1.56322 -0.00064 0.00000 0.05895 0.06055 1.62376 A40 2.17238 -0.00028 0.00000 0.01660 0.01519 2.18757 A41 0.72470 0.00006 0.00000 -0.00531 -0.00554 0.71917 A42 2.06766 0.00011 0.00000 -0.00245 -0.00224 2.06542 A43 2.14793 -0.00058 0.00000 -0.00535 -0.00536 2.14257 A44 2.04624 0.00071 0.00000 0.01084 0.01035 2.05659 A45 2.12062 0.00307 0.00000 0.01639 0.01685 2.13746 A46 2.07519 -0.00261 0.00000 -0.01375 -0.01422 2.06097 A47 2.05670 -0.00029 0.00000 -0.00225 -0.00260 2.05410 D1 2.67507 -0.00057 0.00000 -0.12997 -0.13241 2.54266 D2 -1.60346 -0.00209 0.00000 -0.11529 -0.11713 -1.72059 D3 -1.45805 0.00023 0.00000 0.09973 0.10014 -1.35791 D4 0.28835 0.00012 0.00000 0.05562 0.05581 0.34416 D5 2.88884 0.00088 0.00000 0.09853 0.10001 2.98885 D6 -1.32791 0.00033 0.00000 0.15020 0.14767 -1.18024 D7 -1.10220 0.00050 0.00000 0.07287 0.07249 -1.02971 D8 2.04977 -0.00197 0.00000 0.08325 0.08339 2.13317 D9 -2.48702 -0.00208 0.00000 0.03913 0.03907 -2.44795 D10 0.11348 -0.00133 0.00000 0.08204 0.08326 0.19673 D11 2.17991 -0.00188 0.00000 0.13371 0.13092 2.31083 D12 2.40562 -0.00170 0.00000 0.05638 0.05574 2.46136 D13 0.57616 -0.00110 0.00000 0.16206 0.15844 0.73460 D14 2.32256 -0.00121 0.00000 0.11794 0.11412 2.43667 D15 -1.36014 -0.00045 0.00000 0.16085 0.15831 -1.20183 D16 0.70630 -0.00100 0.00000 0.21253 0.20597 0.91227 D17 0.93201 -0.00083 0.00000 0.13519 0.13079 1.06280 D18 -0.08358 -0.00023 0.00000 0.12269 0.12464 0.04105 D19 1.66281 -0.00035 0.00000 0.07857 0.08031 1.74312 D20 -2.01988 0.00041 0.00000 0.12148 0.12450 -1.89538 D21 0.04656 -0.00014 0.00000 0.17316 0.17216 0.21872 D22 0.27227 0.00003 0.00000 0.09582 0.09698 0.36925 D23 3.01681 -0.00103 0.00000 0.00894 0.00930 3.02612 D24 -2.18698 -0.00050 0.00000 -0.09167 -0.09338 -2.28037 D25 1.44179 0.00031 0.00000 -0.05096 -0.05272 1.38907 D26 2.99132 -0.00086 0.00000 0.00902 0.00979 3.00111 D27 -2.75149 -0.00034 0.00000 0.01717 0.01658 -2.73491 D28 0.92059 -0.00201 0.00000 0.00580 0.00740 0.92799 D29 1.99998 -0.00148 0.00000 -0.09481 -0.09528 1.90469 D30 -0.65443 -0.00067 0.00000 -0.05410 -0.05462 -0.70905 D31 0.89510 -0.00184 0.00000 0.00588 0.00789 0.90299 D32 1.43547 -0.00133 0.00000 0.01402 0.01468 1.45016 D33 -1.24831 -0.00128 0.00000 0.01051 0.01202 -1.23629 D34 -0.16892 -0.00074 0.00000 -0.09009 -0.09067 -0.25960 D35 -2.82333 0.00007 0.00000 -0.04938 -0.05000 -2.87334 D36 -1.27380 -0.00111 0.00000 0.01059 0.01251 -1.26130 D37 -0.73343 -0.00059 0.00000 0.01874 0.01930 -0.71413 D38 1.98285 -0.00147 0.00000 0.02773 0.03121 2.01406 D39 -0.93183 -0.00279 0.00000 0.01038 0.01501 -0.91682 D40 2.19274 0.00104 0.00000 -0.00625 -0.00891 2.18383 D41 -0.72194 -0.00029 0.00000 -0.02360 -0.02511 -0.74705 D42 -0.06035 -0.00082 0.00000 0.00821 0.01080 -0.04954 D43 -2.97503 -0.00214 0.00000 -0.00914 -0.00539 -2.98042 D44 -2.81413 0.00112 0.00000 0.00428 0.00397 -2.81016 D45 0.55437 -0.00021 0.00000 -0.01308 -0.01222 0.54215 D46 -1.21256 -0.00057 0.00000 -0.10984 -0.11043 -1.32299 D47 -0.89731 -0.00075 0.00000 0.00162 0.00175 -0.89556 D48 2.94609 0.00046 0.00000 -0.08573 -0.08568 2.86041 D49 0.96229 0.00007 0.00000 -0.10941 -0.10929 0.85300 D50 1.05639 0.00102 0.00000 -0.00112 -0.00284 1.05355 D51 -1.81590 0.00040 0.00000 -0.00233 -0.00239 -1.81829 D52 3.04354 0.00056 0.00000 0.00071 -0.00173 3.04181 D53 0.17125 -0.00006 0.00000 -0.00050 -0.00128 0.16996 D54 -0.61909 0.00106 0.00000 0.01629 0.01586 -0.60323 D55 2.79180 0.00044 0.00000 0.01508 0.01631 2.80811 D56 0.06826 0.00075 0.00000 0.02578 0.02717 0.09543 D57 2.94330 0.00101 0.00000 0.02523 0.02498 2.96828 D58 -2.84902 -0.00049 0.00000 0.01020 0.01257 -2.83645 D59 0.02602 -0.00023 0.00000 0.00965 0.01038 0.03640 Item Value Threshold Converged? Maximum Force 0.033250 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.273759 0.001800 NO RMS Displacement 0.058268 0.001200 NO Predicted change in Energy=-6.220473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155648 -0.386181 -0.194740 2 6 0 2.209213 -0.369778 0.211779 3 6 0 1.083015 2.267783 -0.069551 4 6 0 -0.597585 0.906175 0.235716 5 1 0 -0.107611 -0.629240 -1.253306 6 1 0 -0.172652 -1.227790 0.487104 7 1 0 -1.179350 1.524979 -0.440873 8 1 0 -0.776156 1.087470 1.289479 9 1 0 0.637858 3.262947 -0.106512 10 1 0 2.480068 -1.401498 0.433829 11 6 0 2.378137 0.607270 1.153964 12 1 0 2.743230 0.318361 2.138831 13 6 0 1.878616 1.904468 0.997226 14 1 0 1.913500 2.567664 1.859812 15 1 0 2.147869 -0.126924 -0.851447 16 1 0 1.229198 1.836464 -1.056812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399603 0.000000 3 C 2.931464 2.881700 0.000000 4 C 1.432056 3.083301 2.184395 0.000000 5 H 1.087174 2.753446 3.348373 2.194256 0.000000 6 H 1.083285 2.546619 3.755741 2.190336 1.841608 7 H 2.181990 3.936802 2.409965 1.085882 2.539553 8 H 2.181647 3.492482 2.587782 1.084054 3.140032 9 H 3.735448 3.970788 1.090817 2.682875 4.125528 10 H 2.893607 1.089548 3.958379 3.851824 3.184162 11 C 3.037435 1.367798 2.435494 3.128489 3.674622 12 H 3.787536 2.114767 3.381347 3.889527 4.531207 13 C 3.287262 2.428665 1.379490 2.776340 3.928062 14 H 4.150634 3.381128 2.121810 3.421080 4.898631 15 H 2.409288 1.092333 2.734940 3.128376 2.345421 16 H 2.757012 2.727133 1.087239 2.423469 2.811647 6 7 8 9 10 6 H 0.000000 7 H 3.074462 0.000000 8 H 2.523579 1.829781 0.000000 9 H 4.601742 2.536647 2.946341 0.000000 10 H 2.658935 4.766624 4.186894 5.044080 0.000000 11 C 3.212269 4.005172 3.193512 3.416136 2.136383 12 H 3.690685 4.847415 3.701217 4.259664 2.436021 13 C 3.778752 3.400485 2.792976 2.145503 3.407135 14 H 4.543328 3.993253 3.122580 2.444813 4.255428 15 H 2.896281 3.737343 3.822072 3.785008 1.840335 16 H 3.706550 2.505495 3.176084 1.813176 3.777708 11 12 13 14 15 11 C 0.000000 12 H 1.089369 0.000000 13 C 1.398860 2.136950 0.000000 14 H 2.134772 2.413642 1.088623 0.000000 15 H 2.147961 3.081314 2.759826 3.829707 0.000000 16 H 2.778220 3.848254 2.155328 3.083767 2.177389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611753 -0.800565 -0.041651 2 6 0 -0.662049 -1.443885 0.375547 3 6 0 -0.226141 1.397421 0.578419 4 6 0 1.524028 0.573290 -0.436125 5 1 0 2.008275 -1.070908 0.933866 6 1 0 1.599727 -1.587610 -0.785910 7 1 0 2.129258 1.315953 0.075039 8 1 0 1.262329 0.821174 -1.458494 9 1 0 -0.068153 2.476724 0.583539 10 1 0 -0.720049 -2.504860 0.134542 11 6 0 -1.400184 -0.533549 -0.329659 12 1 0 -2.005223 -0.891733 -1.161740 13 6 0 -1.228088 0.848084 -0.194447 14 1 0 -1.736957 1.493526 -0.908280 15 1 0 -0.290169 -1.217440 1.377355 16 1 0 0.105049 0.920403 1.497579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3478257 3.4341357 2.2639466 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7753272504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536924982 A.U. after 14 cycles Convg = 0.2827D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009441331 0.031930384 0.019153307 2 6 -0.003229694 -0.009143397 -0.015922188 3 6 -0.007349374 0.002778434 -0.007603026 4 6 0.011838183 -0.031061264 -0.020205909 5 1 -0.002588299 0.000807921 0.000551356 6 1 0.001670494 0.000639211 0.000597116 7 1 0.001114382 0.000538073 -0.001110966 8 1 -0.001264235 -0.001585535 0.000633375 9 1 0.001028074 -0.001346521 0.002060884 10 1 -0.000169019 0.001698147 -0.001208371 11 6 0.003856524 0.000326323 0.007344176 12 1 0.000251176 0.000559713 0.000217966 13 6 0.002344618 0.005520850 0.007414478 14 1 0.000031655 0.000350237 0.000373783 15 1 0.001640804 -0.001398616 0.005728953 16 1 0.000266043 -0.000613958 0.001975063 ------------------------------------------------------------------- Cartesian Forces: Max 0.031930384 RMS 0.008765702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032433978 RMS 0.003579086 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03105 -0.00665 0.00222 0.00540 0.00736 Eigenvalues --- 0.00965 0.01057 0.01304 0.01487 0.01853 Eigenvalues --- 0.01948 0.02030 0.02478 0.02635 0.03081 Eigenvalues --- 0.03247 0.03579 0.03850 0.03868 0.05474 Eigenvalues --- 0.06325 0.06867 0.07430 0.09002 0.09548 Eigenvalues --- 0.09729 0.10672 0.14486 0.17334 0.22747 Eigenvalues --- 0.23309 0.23566 0.24183 0.26881 0.27120 Eigenvalues --- 0.28993 0.29174 0.29845 0.31661 0.37572 Eigenvalues --- 0.40108 0.40197 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R6 1 -0.44710 -0.41845 -0.29420 -0.22167 -0.21575 R7 D55 D34 D44 D54 1 -0.20565 -0.16848 0.16357 0.15745 -0.14800 RFO step: Lambda0=3.520256100D-05 Lambda=-6.85897498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06099991 RMS(Int)= 0.00394568 Iteration 2 RMS(Cart)= 0.00370601 RMS(Int)= 0.00243051 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00243047 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00243047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53459 0.00064 0.00000 -0.03314 -0.03300 4.50159 R2 2.70619 -0.03243 0.00000 -0.05916 -0.05782 2.64837 R3 2.05446 -0.00084 0.00000 -0.00082 -0.00082 2.05364 R4 2.04711 -0.00015 0.00000 0.00034 0.00034 2.04745 R5 5.46813 0.00319 0.00000 -0.03647 -0.03339 5.43473 R6 4.55290 0.00134 0.00000 0.05219 0.05042 4.60332 R7 5.82659 -0.00550 0.00000 0.01510 0.00799 5.83458 R8 2.05895 -0.00374 0.00000 -0.00328 -0.00223 2.05671 R9 2.58476 0.00985 0.00000 0.01068 0.01232 2.59709 R10 2.06421 -0.00664 0.00000 -0.01784 -0.01388 2.05033 R11 4.12791 0.00019 0.00000 0.02080 0.01905 4.14696 R12 2.06135 -0.00227 0.00000 -0.00681 -0.00473 2.05662 R13 2.60686 0.00800 0.00000 0.00653 0.00866 2.61551 R14 2.05458 0.00025 0.00000 -0.00390 -0.00347 2.05112 R15 2.05202 0.00040 0.00000 0.00179 0.00179 2.05381 R16 2.04856 0.00057 0.00000 0.00243 0.00243 2.05099 R17 5.06990 0.00057 0.00000 -0.00690 -0.00649 5.06341 R18 4.57969 -0.00169 0.00000 -0.00897 -0.00907 4.57062 R19 2.05861 0.00013 0.00000 0.00007 0.00007 2.05868 R20 2.64346 0.00519 0.00000 0.00507 0.00853 2.65199 R21 2.05720 0.00051 0.00000 0.00029 0.00029 2.05749 A1 1.69404 -0.00270 0.00000 -0.04431 -0.04456 1.64948 A2 1.48484 -0.00222 0.00000 0.01480 0.01654 1.50138 A3 2.10374 -0.00355 0.00000 -0.00659 -0.00456 2.09918 A4 2.10259 0.00078 0.00000 0.00701 0.00566 2.10825 A5 2.13230 0.00636 0.00000 0.06866 0.06289 2.19518 A6 1.85446 0.00586 0.00000 -0.02499 -0.02562 1.82884 A7 2.02624 0.00197 0.00000 -0.00454 -0.00497 2.02127 A8 1.66375 -0.00166 0.00000 -0.08340 -0.08269 1.58106 A9 1.28326 -0.00137 0.00000 -0.01300 -0.01110 1.27217 A10 1.16469 -0.00114 0.00000 0.03462 0.03787 1.20256 A11 1.84437 -0.00305 0.00000 0.04570 0.04423 1.88860 A12 0.68579 -0.00203 0.00000 -0.00010 0.00032 0.68611 A13 1.81655 -0.00437 0.00000 -0.01685 -0.02051 1.79604 A14 2.23519 -0.00215 0.00000 0.01981 0.01642 2.25161 A15 1.38113 0.00218 0.00000 0.02410 0.02262 1.40375 A16 1.43481 -0.00115 0.00000 -0.02642 -0.02434 1.41046 A17 2.10055 -0.00107 0.00000 -0.00893 -0.00878 2.09177 A18 2.00739 0.00133 0.00000 0.00163 0.00175 2.00914 A19 2.11601 0.00011 0.00000 0.00090 0.00163 2.11764 A20 1.74313 0.00070 0.00000 0.02443 0.02109 1.76423 A21 2.09652 -0.00117 0.00000 -0.00644 -0.00361 2.09291 A22 1.96711 0.00174 0.00000 0.01647 0.01437 1.98148 A23 2.11785 -0.00092 0.00000 -0.00953 -0.00919 2.10867 A24 1.85781 0.00216 0.00000 0.03902 0.03258 1.89039 A25 2.08555 0.00146 0.00000 0.00809 0.00573 2.09127 A26 2.08742 -0.00190 0.00000 -0.00957 -0.00674 2.08067 A27 2.22977 0.00165 0.00000 0.06198 0.05203 2.28180 A28 1.52426 0.00157 0.00000 0.07517 0.07062 1.59488 A29 1.11129 0.00220 0.00000 -0.00498 -0.00188 1.10941 A30 2.37272 -0.00020 0.00000 -0.08408 -0.08469 2.28803 A31 1.79949 0.00027 0.00000 0.09315 0.09428 1.89377 A32 1.51411 0.00158 0.00000 -0.00438 -0.00095 1.51316 A33 1.01045 0.00057 0.00000 -0.00734 -0.00452 1.00594 A34 1.54069 -0.00144 0.00000 0.00564 0.00805 1.54875 A35 1.72980 -0.00029 0.00000 -0.03322 -0.03084 1.69896 A36 2.00657 0.00028 0.00000 -0.00447 -0.00430 2.00228 A37 1.23093 -0.00109 0.00000 0.03613 0.04020 1.27112 A38 1.42304 -0.00034 0.00000 -0.04196 -0.03972 1.38332 A39 1.62376 0.00019 0.00000 -0.07787 -0.07480 1.54896 A40 2.18757 -0.00026 0.00000 -0.02312 -0.02418 2.16339 A41 0.71917 0.00009 0.00000 0.00339 0.00326 0.72243 A42 2.06542 0.00132 0.00000 0.00006 0.00018 2.06560 A43 2.14257 -0.00159 0.00000 0.00156 0.00168 2.14425 A44 2.05659 0.00006 0.00000 -0.00293 -0.00339 2.05319 A45 2.13746 -0.00302 0.00000 -0.00832 -0.00808 2.12938 A46 2.06097 0.00156 0.00000 0.00686 0.00660 2.06757 A47 2.05410 0.00121 0.00000 0.00250 0.00219 2.05629 D1 2.54266 0.00005 0.00000 0.13722 0.13530 2.67795 D2 -1.72059 0.00191 0.00000 0.13565 0.13322 -1.58737 D3 -1.35791 -0.00164 0.00000 -0.12214 -0.12062 -1.47853 D4 0.34416 -0.00152 0.00000 -0.08853 -0.08824 0.25592 D5 2.98885 -0.00182 0.00000 -0.10307 -0.10116 2.88768 D6 -1.18024 -0.00200 0.00000 -0.17702 -0.17926 -1.35950 D7 -1.02971 -0.00182 0.00000 -0.08262 -0.08271 -1.11242 D8 2.13317 0.00065 0.00000 -0.10749 -0.10695 2.02621 D9 -2.44795 0.00077 0.00000 -0.07389 -0.07457 -2.52252 D10 0.19673 0.00048 0.00000 -0.08843 -0.08750 0.10924 D11 2.31083 0.00030 0.00000 -0.16237 -0.16559 2.14525 D12 2.46136 0.00047 0.00000 -0.06797 -0.06904 2.39233 D13 0.73460 -0.00141 0.00000 -0.18899 -0.19201 0.54260 D14 2.43667 -0.00129 0.00000 -0.15539 -0.15963 2.27705 D15 -1.20183 -0.00159 0.00000 -0.16992 -0.17255 -1.37438 D16 0.91227 -0.00177 0.00000 -0.24387 -0.25064 0.66163 D17 1.06280 -0.00159 0.00000 -0.14947 -0.15409 0.90871 D18 0.04105 -0.00074 0.00000 -0.15241 -0.14838 -0.10733 D19 1.74312 -0.00062 0.00000 -0.11880 -0.11600 1.62712 D20 -1.89538 -0.00091 0.00000 -0.13334 -0.12892 -2.02430 D21 0.21872 -0.00109 0.00000 -0.20729 -0.20702 0.01170 D22 0.36925 -0.00091 0.00000 -0.11289 -0.11047 0.25878 D23 3.02612 0.00001 0.00000 -0.01343 -0.01316 3.01296 D24 -2.28037 0.00097 0.00000 0.09851 0.09584 -2.18453 D25 1.38907 0.00003 0.00000 0.06997 0.06897 1.45805 D26 3.00111 0.00058 0.00000 -0.01546 -0.01466 2.98646 D27 -2.73491 -0.00052 0.00000 -0.01228 -0.01287 -2.74778 D28 0.92799 0.00016 0.00000 -0.02568 -0.02449 0.90350 D29 1.90469 0.00112 0.00000 0.08627 0.08450 1.98920 D30 -0.70905 0.00017 0.00000 0.05773 0.05764 -0.65141 D31 0.90299 0.00072 0.00000 -0.02771 -0.02599 0.87700 D32 1.45016 -0.00038 0.00000 -0.02452 -0.02421 1.42595 D33 -1.23629 0.00031 0.00000 -0.02809 -0.02715 -1.26344 D34 -0.25960 0.00127 0.00000 0.08386 0.08185 -0.17774 D35 -2.87334 0.00033 0.00000 0.05532 0.05499 -2.81835 D36 -1.26130 0.00088 0.00000 -0.03012 -0.02864 -1.28994 D37 -0.71413 -0.00022 0.00000 -0.02693 -0.02686 -0.74099 D38 2.01406 0.00069 0.00000 -0.03816 -0.03571 1.97835 D39 -0.91682 0.00187 0.00000 -0.03052 -0.02687 -0.94369 D40 2.18383 -0.00050 0.00000 0.01925 0.01720 2.20103 D41 -0.74705 0.00068 0.00000 0.02690 0.02604 -0.72101 D42 -0.04954 0.00097 0.00000 -0.01648 -0.01366 -0.06320 D43 -2.98042 0.00215 0.00000 -0.00883 -0.00482 -2.98524 D44 -2.81016 -0.00045 0.00000 0.00302 0.00228 -2.80787 D45 0.54215 0.00072 0.00000 0.01066 0.01112 0.55327 D46 -1.32299 0.00013 0.00000 0.13374 0.13333 -1.18966 D47 -0.89556 -0.00187 0.00000 0.00350 0.00380 -0.89176 D48 2.86041 -0.00123 0.00000 0.11803 0.11939 2.97980 D49 0.85300 -0.00127 0.00000 0.12303 0.12373 0.97673 D50 1.05355 -0.00207 0.00000 -0.00039 -0.00220 1.05136 D51 -1.81829 -0.00123 0.00000 -0.00536 -0.00569 -1.82398 D52 3.04181 -0.00071 0.00000 -0.00258 -0.00492 3.03689 D53 0.16996 0.00013 0.00000 -0.00754 -0.00841 0.16156 D54 -0.60323 -0.00103 0.00000 0.00314 0.00268 -0.60055 D55 2.80811 -0.00019 0.00000 -0.00183 -0.00080 2.80731 D56 0.09543 -0.00050 0.00000 -0.02722 -0.02636 0.06908 D57 2.96828 -0.00128 0.00000 -0.02163 -0.02223 2.94605 D58 -2.83645 0.00053 0.00000 -0.01995 -0.01798 -2.85443 D59 0.03640 -0.00025 0.00000 -0.01436 -0.01386 0.02254 Item Value Threshold Converged? Maximum Force 0.032434 0.000450 NO RMS Force 0.003579 0.000300 NO Maximum Displacement 0.283278 0.001800 NO RMS Displacement 0.062566 0.001200 NO Predicted change in Energy=-5.264124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156594 -0.388953 -0.121374 2 6 0 2.208869 -0.361417 0.158652 3 6 0 1.085457 2.287311 -0.036300 4 6 0 -0.606697 0.905571 0.171381 5 1 0 -0.116739 -0.735452 -1.150622 6 1 0 -0.161687 -1.162728 0.637008 7 1 0 -1.135935 1.477939 -0.585920 8 1 0 -0.866548 1.157291 1.194645 9 1 0 0.627710 3.274679 -0.035898 10 1 0 2.496588 -1.393353 0.350660 11 6 0 2.391721 0.592009 1.131431 12 1 0 2.769843 0.274408 2.102490 13 6 0 1.881232 1.894981 1.025996 14 1 0 1.909963 2.525261 1.913330 15 1 0 2.135807 -0.091137 -0.889591 16 1 0 1.248710 1.885760 -1.031391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.382139 0.000000 3 C 2.951664 2.883717 0.000000 4 C 1.401459 3.087528 2.194476 0.000000 5 H 1.086740 2.694912 3.438617 2.163494 0.000000 6 H 1.083465 2.547637 3.729810 2.166264 1.838534 7 H 2.158749 3.889130 2.427293 1.086832 2.501350 8 H 2.151003 3.583008 2.569532 1.085337 3.105636 9 H 3.747618 3.969774 1.088314 2.679440 4.228235 10 H 2.875937 1.088366 3.960848 3.866208 3.084828 11 C 3.004282 1.374319 2.438026 3.163941 3.641743 12 H 3.734923 2.120724 3.385757 3.940631 4.464853 13 C 3.268875 2.439460 1.384071 2.810531 3.955848 14 H 4.111365 3.391335 2.130137 3.462855 4.911983 15 H 2.435971 1.084990 2.736486 3.104901 2.357380 16 H 2.824416 2.718071 1.085404 2.418670 2.957942 6 7 8 9 10 6 H 0.000000 7 H 3.068849 0.000000 8 H 2.488027 1.829152 0.000000 9 H 4.557031 2.577061 2.868863 0.000000 10 H 2.683582 4.724059 4.304507 5.043080 0.000000 11 C 3.137427 4.022254 3.307545 3.416301 2.135945 12 H 3.578669 4.891946 3.850585 4.261814 2.434133 13 C 3.697893 3.446084 2.850074 2.145344 3.412899 14 H 4.418371 4.076841 3.177556 2.450569 4.259296 15 H 2.959272 3.641224 3.862221 3.785745 1.834163 16 H 3.750473 2.459938 3.155981 1.818170 3.770921 11 12 13 14 15 11 C 0.000000 12 H 1.089405 0.000000 13 C 1.403372 2.138860 0.000000 14 H 2.140309 2.416922 1.088779 0.000000 15 H 2.148653 3.080288 2.771091 3.840952 0.000000 16 H 2.767320 3.838165 2.152443 3.085060 2.171444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577443 -0.822493 -0.101577 2 6 0 -0.668252 -1.429978 0.410676 3 6 0 -0.229974 1.416535 0.555931 4 6 0 1.567276 0.554524 -0.361975 5 1 0 1.983444 -1.200356 0.832975 6 1 0 1.507522 -1.540414 -0.910031 7 1 0 2.169775 1.224056 0.246241 8 1 0 1.385676 0.900852 -1.374416 9 1 0 -0.056693 2.490625 0.528889 10 1 0 -0.743542 -2.494389 0.196428 11 6 0 -1.404437 -0.530799 -0.322988 12 1 0 -2.006552 -0.907200 -1.149173 13 6 0 -1.223683 0.857697 -0.228859 14 1 0 -1.711764 1.485186 -0.972817 15 1 0 -0.303980 -1.184565 1.402786 16 1 0 0.065876 0.953294 1.491870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3460845 3.4342622 2.2534296 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7927571695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541400503 A.U. after 12 cycles Convg = 0.9801D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003392206 0.013091065 0.006571453 2 6 -0.001051055 -0.004235890 -0.005185373 3 6 -0.001587615 0.001547639 -0.001603277 4 6 0.003302781 -0.013572595 -0.006803645 5 1 -0.001450368 -0.000052833 0.000286158 6 1 0.001089580 0.000592389 0.000352983 7 1 0.001457443 0.000165383 -0.000630964 8 1 -0.000535289 -0.000190237 -0.000176824 9 1 0.000279328 -0.000145727 0.000991509 10 1 -0.000182123 0.000762829 -0.001188526 11 6 0.001953593 -0.000463875 0.003627468 12 1 0.000166011 0.000176560 0.000090510 13 6 -0.000170093 0.002844936 0.001871518 14 1 -0.000032539 0.000228042 0.000048163 15 1 0.000246021 -0.000200006 0.001024006 16 1 -0.000093469 -0.000547681 0.000724841 ------------------------------------------------------------------- Cartesian Forces: Max 0.013572595 RMS 0.003420793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012465092 RMS 0.001397684 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03222 0.00128 0.00247 0.00428 0.00742 Eigenvalues --- 0.00967 0.01055 0.01257 0.01482 0.01816 Eigenvalues --- 0.01927 0.02024 0.02477 0.02634 0.03101 Eigenvalues --- 0.03291 0.03570 0.03874 0.03921 0.05540 Eigenvalues --- 0.06392 0.06929 0.07507 0.09014 0.09551 Eigenvalues --- 0.09819 0.10849 0.14528 0.17755 0.22750 Eigenvalues --- 0.23602 0.23802 0.24400 0.27315 0.27903 Eigenvalues --- 0.29081 0.29180 0.29877 0.34410 0.40045 Eigenvalues --- 0.40119 0.41583 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.43922 0.43107 0.30202 0.21463 0.20596 R6 D55 D34 D54 D44 1 0.20242 0.17207 -0.16301 0.15430 -0.15181 RFO step: Lambda0=3.517757260D-05 Lambda=-2.25491544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04660622 RMS(Int)= 0.00223509 Iteration 2 RMS(Cart)= 0.00199500 RMS(Int)= 0.00128615 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00128614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50159 0.00045 0.00000 -0.08458 -0.08512 4.41647 R2 2.64837 -0.01247 0.00000 -0.03702 -0.03639 2.61198 R3 2.05364 -0.00031 0.00000 -0.00036 -0.00036 2.05328 R4 2.04745 -0.00018 0.00000 0.00007 0.00007 2.04752 R5 5.43473 0.00134 0.00000 -0.07181 -0.07030 5.36444 R6 4.60332 0.00024 0.00000 -0.02303 -0.02371 4.57961 R7 5.83458 -0.00230 0.00000 -0.04067 -0.04386 5.79072 R8 2.05671 -0.00176 0.00000 -0.00226 -0.00181 2.05491 R9 2.59709 0.00440 0.00000 0.01280 0.01340 2.61048 R10 2.05033 -0.00151 0.00000 -0.00061 0.00180 2.05214 R11 4.14696 0.00041 0.00000 0.04569 0.04476 4.19172 R12 2.05662 -0.00071 0.00000 0.00050 0.00127 2.05788 R13 2.61551 0.00200 0.00000 0.00151 0.00262 2.61813 R14 2.05112 0.00034 0.00000 -0.00207 -0.00137 2.04974 R15 2.05381 -0.00018 0.00000 -0.00173 -0.00173 2.05208 R16 2.05099 -0.00008 0.00000 -0.00227 -0.00227 2.04872 R17 5.06341 0.00055 0.00000 0.03719 0.03754 5.10095 R18 4.57062 -0.00078 0.00000 -0.00781 -0.00809 4.56253 R19 2.05868 0.00008 0.00000 -0.00021 -0.00021 2.05847 R20 2.65199 0.00297 0.00000 0.01316 0.01474 2.66673 R21 2.05749 0.00017 0.00000 0.00023 0.00023 2.05772 A1 1.64948 -0.00100 0.00000 -0.02474 -0.02506 1.62442 A2 1.50138 -0.00094 0.00000 0.01638 0.01705 1.51843 A3 2.09918 -0.00112 0.00000 0.00103 0.00171 2.10088 A4 2.10825 0.00006 0.00000 -0.00470 -0.00530 2.10295 A5 2.19518 0.00241 0.00000 0.05149 0.04872 2.24390 A6 1.82884 0.00230 0.00000 -0.01935 -0.01973 1.80911 A7 2.02127 0.00073 0.00000 -0.00484 -0.00508 2.01620 A8 1.58106 -0.00068 0.00000 -0.06040 -0.06009 1.52096 A9 1.27217 -0.00067 0.00000 -0.00101 0.00051 1.27268 A10 1.20256 -0.00040 0.00000 0.03515 0.03688 1.23944 A11 1.88860 -0.00106 0.00000 0.04432 0.04337 1.93197 A12 0.68611 -0.00066 0.00000 0.00815 0.00859 0.69470 A13 1.79604 -0.00162 0.00000 -0.00304 -0.00493 1.79111 A14 2.25161 -0.00092 0.00000 0.02006 0.01827 2.26988 A15 1.40375 0.00079 0.00000 0.02628 0.02558 1.42933 A16 1.41046 -0.00042 0.00000 -0.02257 -0.02164 1.38883 A17 2.09177 -0.00027 0.00000 -0.00273 -0.00321 2.08856 A18 2.00914 0.00045 0.00000 -0.00159 -0.00137 2.00776 A19 2.11764 0.00000 0.00000 -0.00632 -0.00587 2.11177 A20 1.76423 0.00027 0.00000 0.00722 0.00544 1.76967 A21 2.09291 -0.00037 0.00000 0.00610 0.00668 2.09959 A22 1.98148 0.00069 0.00000 0.00822 0.00732 1.98880 A23 2.10867 -0.00029 0.00000 -0.00524 -0.00463 2.10403 A24 1.89039 0.00082 0.00000 0.01352 0.01015 1.90054 A25 2.09127 0.00040 0.00000 0.00147 -0.00011 2.09116 A26 2.08067 -0.00049 0.00000 0.00768 0.00935 2.09002 A27 2.28180 0.00060 0.00000 0.02106 0.01577 2.29757 A28 1.59488 0.00051 0.00000 0.04296 0.04060 1.63548 A29 1.10941 0.00096 0.00000 0.00387 0.00544 1.11485 A30 2.28803 -0.00029 0.00000 -0.07454 -0.07442 2.21360 A31 1.89377 0.00026 0.00000 0.07126 0.07143 1.96520 A32 1.51316 0.00075 0.00000 0.00128 0.00293 1.51609 A33 1.00594 0.00026 0.00000 0.00071 0.00264 1.00858 A34 1.54875 -0.00061 0.00000 -0.00454 -0.00282 1.54592 A35 1.69896 -0.00031 0.00000 -0.03029 -0.02919 1.66976 A36 2.00228 0.00013 0.00000 0.00046 0.00048 2.00276 A37 1.27112 -0.00050 0.00000 0.02350 0.02614 1.29726 A38 1.38332 -0.00027 0.00000 -0.04095 -0.03944 1.34388 A39 1.54896 -0.00010 0.00000 -0.05984 -0.05832 1.49065 A40 2.16339 -0.00017 0.00000 -0.02789 -0.02885 2.13455 A41 0.72243 0.00009 0.00000 -0.00180 -0.00183 0.72060 A42 2.06560 0.00063 0.00000 0.00324 0.00324 2.06884 A43 2.14425 -0.00091 0.00000 -0.00553 -0.00535 2.13890 A44 2.05319 0.00019 0.00000 0.00288 0.00260 2.05579 A45 2.12938 -0.00096 0.00000 -0.00399 -0.00344 2.12594 A46 2.06757 0.00035 0.00000 0.00393 0.00356 2.07113 A47 2.05629 0.00051 0.00000 0.00301 0.00259 2.05888 D1 2.67795 0.00013 0.00000 0.10435 0.10365 2.78160 D2 -1.58737 0.00085 0.00000 0.10135 0.10021 -1.48716 D3 -1.47853 -0.00088 0.00000 -0.09980 -0.09910 -1.57763 D4 0.25592 -0.00095 0.00000 -0.09616 -0.09617 0.15975 D5 2.88768 -0.00081 0.00000 -0.07516 -0.07431 2.81337 D6 -1.35950 -0.00094 0.00000 -0.14454 -0.14457 -1.50407 D7 -1.11242 -0.00089 0.00000 -0.07360 -0.07402 -1.18644 D8 2.02621 0.00002 0.00000 -0.07147 -0.07128 1.95493 D9 -2.52252 -0.00004 0.00000 -0.06783 -0.06835 -2.59087 D10 0.10924 0.00010 0.00000 -0.04682 -0.04649 0.06275 D11 2.14525 -0.00004 0.00000 -0.11621 -0.11675 2.02850 D12 2.39233 0.00002 0.00000 -0.04527 -0.04620 2.34613 D13 0.54260 -0.00077 0.00000 -0.14311 -0.14509 0.39751 D14 2.27705 -0.00083 0.00000 -0.13947 -0.14215 2.13489 D15 -1.37438 -0.00069 0.00000 -0.11846 -0.12029 -1.49467 D16 0.66163 -0.00083 0.00000 -0.18785 -0.19056 0.47107 D17 0.90871 -0.00077 0.00000 -0.11691 -0.12001 0.78870 D18 -0.10733 -0.00059 0.00000 -0.11131 -0.10902 -0.21634 D19 1.62712 -0.00065 0.00000 -0.10768 -0.10608 1.52104 D20 -2.02430 -0.00051 0.00000 -0.08667 -0.08422 -2.10853 D21 0.01170 -0.00065 0.00000 -0.15605 -0.15448 -0.14278 D22 0.25878 -0.00059 0.00000 -0.08511 -0.08394 0.17485 D23 3.01296 0.00006 0.00000 0.00573 0.00594 3.01890 D24 -2.18453 0.00053 0.00000 0.07911 0.07747 -2.10707 D25 1.45805 0.00022 0.00000 0.07560 0.07508 1.53313 D26 2.98646 0.00035 0.00000 0.00766 0.00760 2.99406 D27 -2.74778 -0.00012 0.00000 0.00418 0.00401 -2.74377 D28 0.90350 0.00001 0.00000 -0.01858 -0.01802 0.88548 D29 1.98920 0.00048 0.00000 0.05480 0.05350 2.04270 D30 -0.65141 0.00017 0.00000 0.05129 0.05111 -0.60030 D31 0.87700 0.00030 0.00000 -0.01665 -0.01637 0.86063 D32 1.42595 -0.00017 0.00000 -0.02013 -0.01995 1.40600 D33 -1.26344 0.00012 0.00000 -0.01082 -0.01037 -1.27381 D34 -0.17774 0.00060 0.00000 0.06257 0.06115 -0.11659 D35 -2.81835 0.00028 0.00000 0.05905 0.05877 -2.75958 D36 -1.28994 0.00041 0.00000 -0.00888 -0.00871 -1.29865 D37 -0.74099 -0.00005 0.00000 -0.01236 -0.01230 -0.75329 D38 1.97835 0.00057 0.00000 -0.01918 -0.01810 1.96025 D39 -0.94369 0.00102 0.00000 -0.02280 -0.02112 -0.96481 D40 2.20103 -0.00027 0.00000 0.01706 0.01623 2.21726 D41 -0.72101 0.00018 0.00000 0.01344 0.01321 -0.70780 D42 -0.06320 0.00040 0.00000 -0.02186 -0.02043 -0.08363 D43 -2.98524 0.00086 0.00000 -0.02547 -0.02345 -3.00869 D44 -2.80787 -0.00024 0.00000 0.00977 0.00931 -2.79856 D45 0.55327 0.00021 0.00000 0.00616 0.00629 0.55956 D46 -1.18966 -0.00003 0.00000 0.09934 0.09854 -1.09112 D47 -0.89176 -0.00083 0.00000 0.00424 0.00495 -0.88680 D48 2.97980 -0.00037 0.00000 0.09712 0.09794 3.07774 D49 0.97673 -0.00042 0.00000 0.09832 0.09856 1.07529 D50 1.05136 -0.00093 0.00000 -0.01347 -0.01437 1.03699 D51 -1.82398 -0.00058 0.00000 -0.02680 -0.02693 -1.85090 D52 3.03689 -0.00045 0.00000 -0.00936 -0.01064 3.02625 D53 0.16156 -0.00011 0.00000 -0.02268 -0.02320 0.13836 D54 -0.60055 -0.00020 0.00000 0.01394 0.01360 -0.58695 D55 2.80731 0.00014 0.00000 0.00061 0.00104 2.80835 D56 0.06908 -0.00010 0.00000 -0.02135 -0.02093 0.04814 D57 2.94605 -0.00046 0.00000 -0.00796 -0.00831 2.93774 D58 -2.85443 0.00029 0.00000 -0.02500 -0.02402 -2.87845 D59 0.02254 -0.00007 0.00000 -0.01161 -0.01139 0.01115 Item Value Threshold Converged? Maximum Force 0.012465 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.195925 0.001800 NO RMS Displacement 0.046881 0.001200 NO Predicted change in Energy=-1.549454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142058 -0.390880 -0.070945 2 6 0 2.186633 -0.356481 0.124052 3 6 0 1.091257 2.309379 -0.009685 4 6 0 -0.610958 0.893917 0.128823 5 1 0 -0.110516 -0.814914 -1.070842 6 1 0 -0.142499 -1.108673 0.740687 7 1 0 -1.086546 1.428231 -0.688206 8 1 0 -0.927290 1.203319 1.118546 9 1 0 0.622369 3.292050 0.010057 10 1 0 2.492291 -1.388117 0.281407 11 6 0 2.392319 0.577227 1.121134 12 1 0 2.787166 0.238230 2.078078 13 6 0 1.882018 1.890876 1.048164 14 1 0 1.917855 2.503305 1.947803 15 1 0 2.104308 -0.055098 -0.915979 16 1 0 1.255354 1.919798 -1.008596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.337094 0.000000 3 C 2.969211 2.885228 0.000000 4 C 1.382200 3.064316 2.218164 0.000000 5 H 1.086551 2.629605 3.511626 2.147031 0.000000 6 H 1.083501 2.524062 3.710564 2.145739 1.835471 7 H 2.140615 3.815581 2.445330 1.085915 2.476035 8 H 2.138446 3.621949 2.563359 1.084135 3.087686 9 H 3.762297 3.971359 1.088985 2.699304 4.309596 10 H 2.838737 1.087410 3.964733 3.855012 2.988602 11 C 2.963334 1.381409 2.443740 3.178780 3.606521 12 H 3.687063 2.128976 3.394778 3.971997 4.406968 13 C 3.248953 2.448957 1.385457 2.837965 3.972616 14 H 4.085938 3.402452 2.133689 3.506239 4.923117 15 H 2.423425 1.085944 2.727341 3.060214 2.346646 16 H 2.858528 2.707696 1.084678 2.414389 3.057470 6 7 8 9 10 6 H 0.000000 7 H 3.060856 0.000000 8 H 2.470624 1.827649 0.000000 9 H 4.526058 2.623315 2.827187 0.000000 10 H 2.689079 4.656183 4.371485 5.047198 0.000000 11 C 3.067947 4.012533 3.378136 3.426001 2.139559 12 H 3.490802 4.906533 3.955917 4.276549 2.441308 13 C 3.631874 3.470071 2.893078 2.151202 3.422301 14 H 4.329962 4.138931 3.236121 2.460744 4.272004 15 H 2.983740 3.526145 3.861800 3.775856 1.833359 16 H 3.766380 2.414288 3.130817 1.822471 3.759843 11 12 13 14 15 11 C 0.000000 12 H 1.089295 0.000000 13 C 1.411172 2.147383 0.000000 14 H 2.149017 2.429657 1.088900 0.000000 15 H 2.152351 3.084917 2.773822 3.844663 0.000000 16 H 2.762415 3.834276 2.150304 3.085398 2.151630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569609 -0.782910 -0.141088 2 6 0 -0.598469 -1.437361 0.436092 3 6 0 -0.290617 1.429602 0.537559 4 6 0 1.573370 0.587554 -0.320787 5 1 0 2.002854 -1.220808 0.753974 6 1 0 1.483027 -1.448650 -0.991540 7 1 0 2.138998 1.219469 0.357417 8 1 0 1.430447 1.000408 -1.312992 9 1 0 -0.142601 2.507392 0.489092 10 1 0 -0.648047 -2.509179 0.259438 11 6 0 -1.381833 -0.583512 -0.315955 12 1 0 -1.976379 -1.001672 -1.127263 13 6 0 -1.254141 0.820312 -0.249764 14 1 0 -1.764163 1.415636 -1.005522 15 1 0 -0.245567 -1.149938 1.422055 16 1 0 0.013919 0.985228 1.479002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3375100 3.4550097 2.2562301 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9427309709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542861938 A.U. after 12 cycles Convg = 0.6591D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393421 -0.002394595 0.002744258 2 6 0.001055686 0.001920981 -0.000869900 3 6 0.000720528 0.000740481 0.000829327 4 6 -0.002181160 0.000649288 -0.003233950 5 1 -0.000742438 -0.000087223 0.000204623 6 1 0.000340873 -0.000101849 0.000031683 7 1 0.000409257 0.000490786 -0.000575596 8 1 -0.000063260 0.000259228 0.000532150 9 1 0.000812100 -0.000677646 0.000872741 10 1 -0.000622481 -0.000052839 -0.000847061 11 6 -0.000257639 0.001716296 -0.001267013 12 1 -0.000208528 0.000114702 0.000022807 13 6 0.000171198 -0.001822100 -0.000405870 14 1 -0.000157658 -0.000140662 0.000069715 15 1 0.000382863 -0.000497439 0.001608894 16 1 -0.000052761 -0.000117410 0.000283191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233950 RMS 0.001045844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001976632 RMS 0.000394160 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03263 0.00027 0.00194 0.00434 0.00832 Eigenvalues --- 0.00965 0.01068 0.01162 0.01486 0.01766 Eigenvalues --- 0.01917 0.02024 0.02483 0.02651 0.03119 Eigenvalues --- 0.03301 0.03564 0.03877 0.03961 0.05575 Eigenvalues --- 0.06426 0.06957 0.07478 0.09024 0.09567 Eigenvalues --- 0.09864 0.10937 0.14553 0.17796 0.22751 Eigenvalues --- 0.23604 0.23992 0.24467 0.27399 0.28134 Eigenvalues --- 0.29100 0.29187 0.29880 0.34903 0.39984 Eigenvalues --- 0.40120 0.41116 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R7 1 0.44317 0.42539 0.31857 0.19692 0.19395 R6 D55 D54 D34 D44 1 0.18800 0.17314 0.16053 -0.15892 -0.14907 RFO step: Lambda0=1.370822955D-05 Lambda=-1.31899560D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.06148071 RMS(Int)= 0.00573508 Iteration 2 RMS(Cart)= 0.00460996 RMS(Int)= 0.00210889 Iteration 3 RMS(Cart)= 0.00002367 RMS(Int)= 0.00210875 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00210875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41647 0.00040 0.00000 0.01980 0.01945 4.43592 R2 2.61198 0.00139 0.00000 0.01441 0.01535 2.62733 R3 2.05328 -0.00018 0.00000 -0.00149 -0.00149 2.05180 R4 2.04752 0.00009 0.00000 0.00046 0.00046 2.04798 R5 5.36444 -0.00055 0.00000 0.00614 0.00862 5.37306 R6 4.57961 0.00030 0.00000 0.06758 0.06730 4.64691 R7 5.79072 0.00019 0.00000 0.02294 0.01707 5.80778 R8 2.05491 0.00041 0.00000 -0.00195 -0.00169 2.05322 R9 2.61048 -0.00073 0.00000 -0.01344 -0.01195 2.59853 R10 2.05214 -0.00171 0.00000 0.00594 0.00855 2.06069 R11 4.19172 0.00045 0.00000 -0.03389 -0.03535 4.15637 R12 2.05788 -0.00064 0.00000 -0.00179 -0.00007 2.05781 R13 2.61813 -0.00075 0.00000 0.00117 0.00306 2.62119 R14 2.04974 -0.00014 0.00000 -0.00089 0.00006 2.04980 R15 2.05208 0.00050 0.00000 0.00557 0.00557 2.05766 R16 2.04872 0.00058 0.00000 0.00623 0.00623 2.05494 R17 5.10095 -0.00005 0.00000 -0.06938 -0.06915 5.03180 R18 4.56253 0.00010 0.00000 -0.00106 -0.00160 4.56094 R19 2.05847 -0.00009 0.00000 -0.00020 -0.00020 2.05827 R20 2.66673 -0.00198 0.00000 -0.02176 -0.01862 2.64811 R21 2.05772 -0.00003 0.00000 -0.00017 -0.00017 2.05755 A1 1.62442 0.00012 0.00000 -0.04339 -0.04337 1.58105 A2 1.51843 0.00043 0.00000 0.05023 0.05215 1.57058 A3 2.10088 -0.00021 0.00000 0.00172 0.00333 2.10422 A4 2.10295 0.00037 0.00000 -0.00378 -0.00476 2.09818 A5 2.24390 -0.00036 0.00000 0.01628 0.00839 2.25230 A6 1.80911 -0.00058 0.00000 -0.06342 -0.06370 1.74541 A7 2.01620 -0.00013 0.00000 0.00099 0.00075 2.01695 A8 1.52096 0.00006 0.00000 -0.08360 -0.08251 1.43846 A9 1.27268 0.00044 0.00000 -0.00129 0.00069 1.27337 A10 1.23944 0.00023 0.00000 0.08073 0.08363 1.32307 A11 1.93197 0.00001 0.00000 0.07194 0.07059 2.00256 A12 0.69470 -0.00020 0.00000 -0.00226 -0.00208 0.69262 A13 1.79111 0.00020 0.00000 -0.02291 -0.02639 1.76471 A14 2.26988 -0.00035 0.00000 0.01703 0.01461 2.28449 A15 1.42933 0.00000 0.00000 0.01431 0.01332 1.44265 A16 1.38883 0.00005 0.00000 -0.03962 -0.03865 1.35018 A17 2.08856 0.00025 0.00000 0.00316 0.00361 2.09218 A18 2.00776 -0.00007 0.00000 -0.00128 -0.00123 2.00653 A19 2.11177 -0.00008 0.00000 0.00136 0.00176 2.11353 A20 1.76967 0.00016 0.00000 0.02324 0.02078 1.79045 A21 2.09959 -0.00022 0.00000 -0.00569 -0.00305 2.09654 A22 1.98880 0.00010 0.00000 -0.00064 -0.00268 1.98613 A23 2.10403 0.00014 0.00000 -0.00105 -0.00111 2.10292 A24 1.90054 -0.00018 0.00000 0.02679 0.02112 1.92166 A25 2.09116 0.00012 0.00000 -0.01732 -0.01933 2.07183 A26 2.09002 -0.00021 0.00000 -0.00686 -0.00562 2.08440 A27 2.29757 -0.00026 0.00000 0.04449 0.03418 2.33175 A28 1.63548 0.00006 0.00000 0.07600 0.07295 1.70843 A29 1.11485 -0.00054 0.00000 -0.00612 -0.00372 1.11113 A30 2.21360 -0.00030 0.00000 -0.07116 -0.07345 2.14016 A31 1.96520 -0.00003 0.00000 0.08972 0.09111 2.05632 A32 1.51609 -0.00067 0.00000 0.00132 0.00403 1.52011 A33 1.00858 -0.00035 0.00000 0.00126 0.00358 1.01216 A34 1.54592 0.00012 0.00000 0.05389 0.05590 1.60182 A35 1.66976 0.00000 0.00000 -0.02957 -0.02635 1.64341 A36 2.00276 0.00015 0.00000 0.00076 0.00062 2.00337 A37 1.29726 0.00034 0.00000 0.08986 0.09340 1.39066 A38 1.34388 -0.00005 0.00000 -0.00668 -0.00292 1.34096 A39 1.49065 -0.00006 0.00000 -0.07755 -0.07393 1.41672 A40 2.13455 -0.00005 0.00000 -0.03181 -0.03283 2.10171 A41 0.72060 -0.00012 0.00000 0.00694 0.00685 0.72745 A42 2.06884 0.00001 0.00000 -0.00345 -0.00348 2.06536 A43 2.13890 0.00022 0.00000 0.00269 0.00245 2.14135 A44 2.05579 -0.00023 0.00000 -0.00487 -0.00517 2.05062 A45 2.12594 0.00019 0.00000 0.00244 0.00266 2.12860 A46 2.07113 -0.00006 0.00000 -0.00155 -0.00171 2.06943 A47 2.05888 -0.00009 0.00000 -0.00386 -0.00420 2.05468 D1 2.78160 -0.00004 0.00000 0.13329 0.13217 2.91377 D2 -1.48716 -0.00016 0.00000 0.13743 0.13472 -1.35245 D3 -1.57763 -0.00017 0.00000 -0.10569 -0.10344 -1.68107 D4 0.15975 -0.00009 0.00000 -0.02971 -0.02961 0.13014 D5 2.81337 0.00008 0.00000 -0.08334 -0.08168 2.73169 D6 -1.50407 -0.00054 0.00000 -0.17662 -0.17837 -1.68244 D7 -1.18644 -0.00006 0.00000 -0.06666 -0.06675 -1.25319 D8 1.95493 -0.00024 0.00000 -0.10273 -0.10160 1.85333 D9 -2.59087 -0.00016 0.00000 -0.02675 -0.02777 -2.61864 D10 0.06275 0.00001 0.00000 -0.08038 -0.07984 -0.01709 D11 2.02850 -0.00061 0.00000 -0.17366 -0.17653 1.85196 D12 2.34613 -0.00013 0.00000 -0.06370 -0.06491 2.28121 D13 0.39751 -0.00065 0.00000 -0.22247 -0.22224 0.17527 D14 2.13489 -0.00057 0.00000 -0.14649 -0.14841 1.98648 D15 -1.49467 -0.00040 0.00000 -0.20012 -0.20048 -1.69515 D16 0.47107 -0.00102 0.00000 -0.29340 -0.29717 0.17390 D17 0.78870 -0.00054 0.00000 -0.18344 -0.18555 0.60315 D18 -0.21634 0.00000 0.00000 -0.14169 -0.13776 -0.35410 D19 1.52104 0.00008 0.00000 -0.06571 -0.06393 1.45711 D20 -2.10853 0.00024 0.00000 -0.11934 -0.11600 -2.22452 D21 -0.14278 -0.00037 0.00000 -0.21263 -0.21269 -0.35547 D22 0.17485 0.00011 0.00000 -0.10267 -0.10107 0.07378 D23 3.01890 0.00000 0.00000 0.00074 0.00109 3.01999 D24 -2.10707 -0.00012 0.00000 0.13778 0.13528 -1.97178 D25 1.53313 0.00023 0.00000 0.08653 0.08656 1.61969 D26 2.99406 -0.00012 0.00000 -0.00634 -0.00545 2.98860 D27 -2.74377 0.00012 0.00000 0.00380 0.00363 -2.74013 D28 0.88548 -0.00022 0.00000 -0.02265 -0.02194 0.86354 D29 2.04270 -0.00034 0.00000 0.11439 0.11226 2.15495 D30 -0.60030 0.00001 0.00000 0.06314 0.06354 -0.53676 D31 0.86063 -0.00033 0.00000 -0.02973 -0.02848 0.83215 D32 1.40600 -0.00009 0.00000 -0.01958 -0.01940 1.38660 D33 -1.27381 -0.00012 0.00000 -0.03121 -0.03095 -1.30476 D34 -0.11659 -0.00023 0.00000 0.10583 0.10324 -0.01335 D35 -2.75958 0.00011 0.00000 0.05457 0.05452 -2.70506 D36 -1.29865 -0.00023 0.00000 -0.03829 -0.03750 -1.33615 D37 -0.75329 0.00001 0.00000 -0.02815 -0.02841 -0.78170 D38 1.96025 -0.00041 0.00000 -0.05209 -0.05047 1.90979 D39 -0.96481 -0.00036 0.00000 -0.02085 -0.01838 -0.98319 D40 2.21726 -0.00012 0.00000 0.00261 0.00131 2.21857 D41 -0.70780 -0.00007 0.00000 0.03385 0.03339 -0.67441 D42 -0.08363 0.00022 0.00000 -0.02785 -0.02618 -0.10981 D43 -3.00869 0.00026 0.00000 0.00339 0.00590 -3.00279 D44 -2.79856 -0.00002 0.00000 -0.03632 -0.03727 -2.83583 D45 0.55956 0.00002 0.00000 -0.00508 -0.00519 0.55437 D46 -1.09112 0.00044 0.00000 0.13923 0.13964 -0.95148 D47 -0.88680 0.00013 0.00000 0.01145 0.01152 -0.87529 D48 3.07774 0.00031 0.00000 0.13229 0.13268 -3.07277 D49 1.07529 0.00014 0.00000 0.12679 0.12782 1.20311 D50 1.03699 0.00028 0.00000 0.00820 0.00676 1.04375 D51 -1.85090 0.00015 0.00000 0.02240 0.02185 -1.82905 D52 3.02625 0.00023 0.00000 -0.00596 -0.00748 3.01877 D53 0.13836 0.00010 0.00000 0.00824 0.00761 0.14597 D54 -0.58695 0.00030 0.00000 -0.02418 -0.02455 -0.61150 D55 2.80835 0.00018 0.00000 -0.00998 -0.00946 2.79889 D56 0.04814 -0.00010 0.00000 -0.02577 -0.02562 0.02252 D57 2.93774 0.00003 0.00000 -0.03956 -0.04025 2.89749 D58 -2.87845 -0.00009 0.00000 0.00510 0.00602 -2.87243 D59 0.01115 0.00004 0.00000 -0.00870 -0.00861 0.00254 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.265774 0.001800 NO RMS Displacement 0.063994 0.001200 NO Predicted change in Energy=-1.121490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144480 -0.396818 0.000754 2 6 0 2.200935 -0.340579 0.078792 3 6 0 1.089709 2.314085 0.022828 4 6 0 -0.605093 0.913064 0.071810 5 1 0 -0.111447 -0.919608 -0.950289 6 1 0 -0.158403 -1.028402 0.881329 7 1 0 -1.045410 1.361602 -0.817326 8 1 0 -0.993797 1.292356 1.013908 9 1 0 0.602772 3.286013 0.086497 10 1 0 2.518694 -1.372359 0.201184 11 6 0 2.410715 0.565417 1.091717 12 1 0 2.800724 0.199096 2.040419 13 6 0 1.884294 1.863862 1.066816 14 1 0 1.896846 2.433416 1.994691 15 1 0 2.088397 -0.013219 -0.955277 16 1 0 1.277245 1.984243 -0.993356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.347387 0.000000 3 C 2.978708 2.878401 0.000000 4 C 1.390325 3.073347 2.199457 0.000000 5 H 1.085764 2.596419 3.584202 2.155704 0.000000 6 H 1.083745 2.585274 3.669744 2.150382 1.835447 7 H 2.138450 3.773486 2.484314 1.088865 2.468579 8 H 2.145024 3.707726 2.523324 1.087429 3.086972 9 H 3.758854 3.963124 1.088947 2.662713 4.390021 10 H 2.843299 1.086517 3.957736 3.872717 2.906633 11 C 2.940259 1.375083 2.438323 3.202526 3.568808 12 H 3.631746 2.121080 3.386949 3.998095 4.321641 13 C 3.219175 2.436394 1.387074 2.844486 3.974846 14 H 4.019082 3.384995 2.133999 3.502662 4.893764 15 H 2.459041 1.090471 2.714850 3.027837 2.379261 16 H 2.946016 2.721672 1.084710 2.413545 3.219110 6 7 8 9 10 6 H 0.000000 7 H 3.063385 0.000000 8 H 2.470096 1.833270 0.000000 9 H 4.452563 2.690122 2.717313 0.000000 10 H 2.783479 4.605946 4.483170 5.038287 0.000000 11 C 3.030659 4.027798 3.482126 3.417714 2.135341 12 H 3.406858 4.930606 4.080114 4.263550 2.435529 13 C 3.545731 3.519292 2.934761 2.150776 3.409532 14 H 4.177058 4.208692 3.258799 2.458201 4.252915 15 H 3.074383 3.424895 3.883572 3.765276 1.835706 16 H 3.827735 2.411098 3.108930 1.820879 3.772916 11 12 13 14 15 11 C 0.000000 12 H 1.089190 0.000000 13 C 1.401321 2.135227 0.000000 14 H 2.137486 2.410658 1.088807 0.000000 15 H 2.151486 3.086532 2.766577 3.837320 0.000000 16 H 2.765023 3.835561 2.151117 3.084491 2.156217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510289 -0.863343 -0.203804 2 6 0 -0.675103 -1.395630 0.467727 3 6 0 -0.227553 1.447413 0.512445 4 6 0 1.617664 0.522158 -0.246955 5 1 0 1.915861 -1.422702 0.633759 6 1 0 1.366773 -1.428004 -1.117623 7 1 0 2.220377 1.023818 0.508493 8 1 0 1.572437 1.031913 -1.206437 9 1 0 -0.018701 2.512518 0.424476 10 1 0 -0.778441 -2.467058 0.319796 11 6 0 -1.408659 -0.524010 -0.302355 12 1 0 -2.003589 -0.930671 -1.119068 13 6 0 -1.206237 0.862390 -0.277429 14 1 0 -1.656101 1.454363 -1.072848 15 1 0 -0.296781 -1.100578 1.446984 16 1 0 0.015758 1.032535 1.484696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3435862 3.4590372 2.2597770 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0582889523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543367237 A.U. after 14 cycles Convg = 0.4192D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640565 0.002177602 0.001670263 2 6 -0.002772398 -0.002049337 -0.008396901 3 6 -0.001287937 0.000553581 0.000177943 4 6 -0.001730326 -0.002859413 -0.001971619 5 1 -0.001076600 0.000046404 -0.000066221 6 1 0.001027843 -0.000234947 -0.000001151 7 1 0.001635040 0.000945475 0.001147065 8 1 0.000775283 -0.000522934 -0.001536196 9 1 0.001114041 -0.000535518 0.000615330 10 1 -0.000360766 -0.000572741 -0.000757180 11 6 0.001122413 -0.000090646 0.005039102 12 1 0.000975554 0.000058328 -0.000043873 13 6 -0.001981928 0.004639201 -0.000138306 14 1 0.000258601 0.000549321 -0.000138742 15 1 0.000566070 -0.001518609 0.004280699 16 1 0.000094544 -0.000585768 0.000119788 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396901 RMS 0.002029966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005757964 RMS 0.000856508 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 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03218 0.00064 0.00255 0.00602 0.00884 Eigenvalues --- 0.00984 0.01071 0.01278 0.01482 0.01754 Eigenvalues --- 0.01805 0.02013 0.02465 0.02527 0.03149 Eigenvalues --- 0.03317 0.03531 0.03883 0.03996 0.05635 Eigenvalues --- 0.06385 0.06969 0.07489 0.09009 0.09517 Eigenvalues --- 0.09872 0.11070 0.14581 0.17854 0.22753 Eigenvalues --- 0.23661 0.24234 0.24568 0.27530 0.28442 Eigenvalues --- 0.29168 0.29243 0.29882 0.35727 0.39969 Eigenvalues --- 0.40125 0.41147 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.44337 0.43536 0.30699 0.21631 0.19977 R6 D55 D44 D54 D34 1 0.19138 0.17142 -0.15911 0.15502 -0.15273 RFO step: Lambda0=7.190245805D-06 Lambda=-1.28468071D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.02675008 RMS(Int)= 0.00088248 Iteration 2 RMS(Cart)= 0.00066681 RMS(Int)= 0.00059436 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00059436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43592 -0.00067 0.00000 -0.11576 -0.11579 4.32013 R2 2.62733 -0.00134 0.00000 -0.01044 -0.01014 2.61719 R3 2.05180 0.00000 0.00000 0.00066 0.00066 2.05245 R4 2.04798 0.00012 0.00000 0.00075 0.00075 2.04873 R5 5.37306 -0.00018 0.00000 -0.13674 -0.13627 5.23678 R6 4.64691 -0.00093 0.00000 -0.04580 -0.04610 4.60082 R7 5.80778 -0.00037 0.00000 -0.06182 -0.06268 5.74510 R8 2.05322 0.00052 0.00000 0.00219 0.00216 2.05538 R9 2.59853 0.00576 0.00000 0.01928 0.01912 2.61765 R10 2.06069 -0.00372 0.00000 -0.01631 -0.01498 2.04572 R11 4.15637 0.00026 0.00000 0.11701 0.11687 4.27324 R12 2.05781 -0.00145 0.00000 -0.00414 -0.00416 2.05365 R13 2.62119 -0.00057 0.00000 -0.00463 -0.00438 2.61681 R14 2.04980 0.00065 0.00000 -0.00147 -0.00065 2.04915 R15 2.05766 -0.00121 0.00000 -0.00674 -0.00674 2.05092 R16 2.05494 -0.00179 0.00000 -0.00835 -0.00835 2.04660 R17 5.03180 0.00061 0.00000 0.15023 0.15049 5.18228 R18 4.56094 -0.00069 0.00000 0.02089 0.02039 4.58133 R19 2.05827 0.00029 0.00000 -0.00012 -0.00012 2.05815 R20 2.64811 0.00382 0.00000 0.01441 0.01449 2.66261 R21 2.05755 0.00017 0.00000 0.00053 0.00053 2.05808 A1 1.58105 -0.00019 0.00000 0.00876 0.00928 1.59033 A2 1.57058 -0.00016 0.00000 0.00554 0.00519 1.57577 A3 2.10422 -0.00071 0.00000 -0.01010 -0.01062 2.09360 A4 2.09818 0.00048 0.00000 0.00120 0.00097 2.09916 A5 2.25230 0.00074 0.00000 0.04262 0.04224 2.29453 A6 1.74541 0.00065 0.00000 -0.00036 -0.00032 1.74509 A7 2.01695 0.00013 0.00000 -0.00697 -0.00721 2.00974 A8 1.43846 -0.00011 0.00000 -0.01491 -0.01504 1.42342 A9 1.27337 0.00022 0.00000 0.02423 0.02509 1.29846 A10 1.32307 -0.00027 0.00000 0.01066 0.01094 1.33401 A11 2.00256 -0.00090 0.00000 0.01524 0.01454 2.01710 A12 0.69262 -0.00057 0.00000 0.01218 0.01238 0.70500 A13 1.76471 -0.00035 0.00000 0.01285 0.01242 1.77714 A14 2.28449 -0.00018 0.00000 -0.01411 -0.01480 2.26969 A15 1.44265 0.00001 0.00000 0.02880 0.02885 1.47150 A16 1.35018 0.00029 0.00000 0.00601 0.00636 1.35654 A17 2.09218 0.00012 0.00000 0.00393 0.00401 2.09619 A18 2.00653 -0.00012 0.00000 -0.00876 -0.00882 1.99771 A19 2.11353 -0.00007 0.00000 -0.00623 -0.00654 2.10699 A20 1.79045 0.00059 0.00000 -0.01088 -0.01115 1.77930 A21 2.09654 -0.00091 0.00000 -0.00035 -0.00117 2.09537 A22 1.98613 0.00087 0.00000 0.01185 0.01203 1.99816 A23 2.10292 -0.00026 0.00000 0.00122 0.00152 2.10444 A24 1.92166 0.00061 0.00000 -0.02063 -0.02154 1.90012 A25 2.07183 0.00044 0.00000 0.01896 0.01806 2.08990 A26 2.08440 -0.00009 0.00000 0.00792 0.00765 2.09205 A27 2.33175 0.00017 0.00000 -0.03725 -0.03815 2.29360 A28 1.70843 0.00007 0.00000 -0.00395 -0.00431 1.70412 A29 1.11113 0.00087 0.00000 0.00083 0.00088 1.11201 A30 2.14016 -0.00020 0.00000 -0.03571 -0.03476 2.10539 A31 2.05632 0.00029 0.00000 0.01316 0.01259 2.06891 A32 1.52011 0.00045 0.00000 -0.01550 -0.01516 1.50495 A33 1.01216 0.00008 0.00000 -0.00381 -0.00278 1.00938 A34 1.60182 -0.00063 0.00000 -0.01242 -0.01170 1.59012 A35 1.64341 -0.00043 0.00000 -0.03114 -0.03092 1.61249 A36 2.00337 -0.00016 0.00000 0.00655 0.00551 2.00888 A37 1.39066 -0.00056 0.00000 0.00597 0.00645 1.39711 A38 1.34096 -0.00020 0.00000 -0.01856 -0.01819 1.32277 A39 1.41672 -0.00007 0.00000 -0.02834 -0.02850 1.38822 A40 2.10171 -0.00011 0.00000 -0.03628 -0.03651 2.06520 A41 0.72745 0.00004 0.00000 -0.01516 -0.01520 0.71226 A42 2.06536 0.00059 0.00000 0.00592 0.00580 2.07116 A43 2.14135 -0.00112 0.00000 -0.01106 -0.01085 2.13050 A44 2.05062 0.00056 0.00000 0.00688 0.00673 2.05735 A45 2.12860 -0.00040 0.00000 -0.00244 -0.00187 2.12673 A46 2.06943 -0.00010 0.00000 0.00229 0.00190 2.07133 A47 2.05468 0.00047 0.00000 0.00569 0.00522 2.05990 D1 2.91377 -0.00029 0.00000 0.05178 0.05227 2.96604 D2 -1.35245 -0.00017 0.00000 0.04491 0.04524 -1.30720 D3 -1.68107 -0.00040 0.00000 -0.07617 -0.07602 -1.75708 D4 0.13014 -0.00057 0.00000 -0.09548 -0.09585 0.03429 D5 2.73169 -0.00023 0.00000 -0.02633 -0.02601 2.70568 D6 -1.68244 -0.00031 0.00000 -0.09640 -0.09496 -1.77740 D7 -1.25319 -0.00039 0.00000 -0.07291 -0.07314 -1.32633 D8 1.85333 -0.00013 0.00000 -0.02787 -0.02785 1.82548 D9 -2.61864 -0.00030 0.00000 -0.04719 -0.04769 -2.66634 D10 -0.01709 0.00003 0.00000 0.02196 0.02215 0.00506 D11 1.85196 -0.00004 0.00000 -0.04811 -0.04680 1.80516 D12 2.28121 -0.00012 0.00000 -0.02462 -0.02498 2.25624 D13 0.17527 -0.00067 0.00000 -0.07311 -0.07455 0.10072 D14 1.98648 -0.00083 0.00000 -0.09242 -0.09439 1.89209 D15 -1.69515 -0.00050 0.00000 -0.02327 -0.02455 -1.71970 D16 0.17390 -0.00057 0.00000 -0.09334 -0.09350 0.08040 D17 0.60315 -0.00065 0.00000 -0.06985 -0.07167 0.53148 D18 -0.35410 0.00019 0.00000 -0.04857 -0.04760 -0.40170 D19 1.45711 0.00002 0.00000 -0.06789 -0.06744 1.38967 D20 -2.22452 0.00036 0.00000 0.00127 0.00240 -2.22212 D21 -0.35547 0.00028 0.00000 -0.06881 -0.06655 -0.42202 D22 0.07378 0.00020 0.00000 -0.04531 -0.04472 0.02906 D23 3.01999 -0.00007 0.00000 0.01929 0.01896 3.03895 D24 -1.97178 -0.00010 0.00000 0.02779 0.02762 -1.94416 D25 1.61969 0.00010 0.00000 0.06634 0.06589 1.68557 D26 2.98860 0.00022 0.00000 0.02337 0.02232 3.01092 D27 -2.74013 -0.00014 0.00000 0.01441 0.01387 -2.72627 D28 0.86354 -0.00017 0.00000 -0.00771 -0.00759 0.85595 D29 2.15495 -0.00020 0.00000 0.00079 0.00108 2.15603 D30 -0.53676 0.00000 0.00000 0.03934 0.03934 -0.49742 D31 0.83215 0.00012 0.00000 -0.00363 -0.00423 0.82792 D32 1.38660 -0.00024 0.00000 -0.01259 -0.01268 1.37392 D33 -1.30476 -0.00001 0.00000 0.01115 0.01104 -1.29373 D34 -0.01335 -0.00004 0.00000 0.01966 0.01970 0.00635 D35 -2.70506 0.00017 0.00000 0.05820 0.05797 -2.64710 D36 -1.33615 0.00029 0.00000 0.01523 0.01440 -1.32175 D37 -0.78170 -0.00008 0.00000 0.00627 0.00595 -0.77575 D38 1.90979 0.00033 0.00000 -0.01464 -0.01445 1.89533 D39 -0.98319 0.00007 0.00000 -0.02391 -0.02351 -1.00670 D40 2.21857 0.00026 0.00000 0.00104 0.00097 2.21954 D41 -0.67441 0.00000 0.00000 -0.00823 -0.00809 -0.68250 D42 -0.10981 0.00043 0.00000 -0.00258 -0.00238 -0.11219 D43 -3.00279 0.00017 0.00000 -0.01186 -0.01144 -3.01423 D44 -2.83583 0.00064 0.00000 0.03032 0.03015 -2.80568 D45 0.55437 0.00038 0.00000 0.02105 0.02109 0.57546 D46 -0.95148 -0.00060 0.00000 0.04371 0.04299 -0.90849 D47 -0.87529 -0.00109 0.00000 -0.00053 0.00001 -0.87528 D48 -3.07277 -0.00096 0.00000 0.03388 0.03373 -3.03904 D49 1.20311 -0.00071 0.00000 0.03059 0.03076 1.23388 D50 1.04375 -0.00075 0.00000 -0.01697 -0.01714 1.02661 D51 -1.82905 -0.00069 0.00000 -0.04177 -0.04169 -1.87074 D52 3.01877 0.00017 0.00000 0.00935 0.00877 3.02754 D53 0.14597 0.00023 0.00000 -0.01545 -0.01578 0.13019 D54 -0.61150 -0.00027 0.00000 0.04237 0.04202 -0.56948 D55 2.79889 -0.00022 0.00000 0.01758 0.01747 2.81636 D56 0.02252 0.00037 0.00000 -0.01540 -0.01546 0.00707 D57 2.89749 0.00023 0.00000 0.00870 0.00846 2.90595 D58 -2.87243 0.00011 0.00000 -0.02450 -0.02435 -2.89678 D59 0.00254 -0.00003 0.00000 -0.00039 -0.00043 0.00210 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.083789 0.001800 NO RMS Displacement 0.026741 0.001200 NO Predicted change in Energy=-7.205302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120118 -0.406377 0.019391 2 6 0 2.164362 -0.331924 0.063185 3 6 0 1.106837 2.341632 0.035678 4 6 0 -0.621997 0.884093 0.049637 5 1 0 -0.105378 -0.960771 -0.914456 6 1 0 -0.122881 -1.015033 0.916552 7 1 0 -1.028483 1.325044 -0.854909 8 1 0 -1.014549 1.288538 0.974431 9 1 0 0.637491 3.319537 0.102263 10 1 0 2.474355 -1.370045 0.159144 11 6 0 2.399459 0.561577 1.095252 12 1 0 2.799429 0.181659 2.034337 13 6 0 1.885085 1.873244 1.080903 14 1 0 1.913877 2.444330 2.007803 15 1 0 2.069606 0.015032 -0.957868 16 1 0 1.274605 1.991635 -0.976845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286113 0.000000 3 C 3.009525 2.875243 0.000000 4 C 1.384958 3.040177 2.261301 0.000000 5 H 1.086112 2.550088 3.643911 2.144736 0.000000 6 H 1.084143 2.535025 3.681758 2.146470 1.831895 7 H 2.141809 3.712506 2.527091 1.085299 2.465891 8 H 2.141224 3.682627 2.547654 1.083012 3.074715 9 H 3.803061 3.958034 1.086746 2.742347 4.461682 10 H 2.771187 1.087658 3.957512 3.831517 2.824030 11 C 2.905629 1.385200 2.441755 3.213491 3.553967 12 H 3.595768 2.133663 3.394848 4.017288 4.293999 13 C 3.216259 2.444691 1.384758 2.885722 3.996879 14 H 4.027089 3.398804 2.133339 3.563622 4.920538 15 H 2.434648 1.082546 2.706867 3.002509 2.384247 16 H 2.947575 2.696713 1.084364 2.424337 3.259593 6 7 8 9 10 6 H 0.000000 7 H 3.071506 0.000000 8 H 2.470801 1.829757 0.000000 9 H 4.475458 2.769414 2.759505 0.000000 10 H 2.728614 4.534500 4.461525 5.036813 0.000000 11 C 2.979904 4.017064 3.492638 3.420073 2.147806 12 H 3.349837 4.930313 4.110354 4.272372 2.455567 13 C 3.521517 3.540731 2.959915 2.146157 3.422836 14 H 4.160096 4.255044 3.313516 2.454838 4.275644 15 H 3.062920 3.365247 3.855853 3.754276 1.824823 16 H 3.818110 2.400714 3.089020 1.825845 3.745767 11 12 13 14 15 11 C 0.000000 12 H 1.089126 0.000000 13 C 1.408991 2.146281 0.000000 14 H 2.147859 2.429936 1.089087 0.000000 15 H 2.150074 3.084428 2.764704 3.836788 0.000000 16 H 2.757526 3.829924 2.149658 3.085728 2.130575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560426 -0.730545 -0.213802 2 6 0 -0.500187 -1.433173 0.483692 3 6 0 -0.396581 1.440129 0.504207 4 6 0 1.587946 0.653852 -0.242054 5 1 0 2.041790 -1.266046 0.599319 6 1 0 1.447272 -1.293816 -1.133197 7 1 0 2.118698 1.197746 0.532772 8 1 0 1.491332 1.176030 -1.185934 9 1 0 -0.311876 2.519753 0.413351 10 1 0 -0.480543 -2.513988 0.363479 11 6 0 -1.343126 -0.662205 -0.299787 12 1 0 -1.899159 -1.146138 -1.101555 13 6 0 -1.295948 0.745943 -0.287498 14 1 0 -1.818722 1.282353 -1.078119 15 1 0 -0.175870 -1.084321 1.455818 16 1 0 -0.088093 1.044422 1.465507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3315671 3.4600602 2.2586191 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9409875914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543816244 A.U. after 12 cycles Convg = 0.5575D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394939 -0.001557455 0.000214635 2 6 0.000285295 0.001215532 0.002597294 3 6 0.000602578 -0.000867589 0.001061918 4 6 -0.000058740 -0.000436279 -0.000563454 5 1 -0.000038580 -0.000166853 -0.000115575 6 1 -0.000043393 0.000164502 -0.000001166 7 1 0.000263473 0.000796912 -0.000683254 8 1 -0.000111118 0.000666483 0.000799329 9 1 -0.000281447 0.000277678 0.000155865 10 1 -0.000179373 0.000264560 0.000193756 11 6 -0.000866503 -0.000044310 -0.001484723 12 1 0.000099269 -0.000027040 -0.000086576 13 6 -0.000084740 -0.001033196 -0.001239367 14 1 0.000273422 -0.000013063 -0.000122020 15 1 -0.000267685 0.000442792 -0.000900256 16 1 0.000012605 0.000317325 0.000173594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597294 RMS 0.000695686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002063746 RMS 0.000324695 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 15 16 17 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03191 -0.00007 0.00327 0.00613 0.00912 Eigenvalues --- 0.00979 0.01123 0.01314 0.01478 0.01714 Eigenvalues --- 0.01780 0.02019 0.02462 0.02495 0.03152 Eigenvalues --- 0.03312 0.03502 0.03884 0.04014 0.05607 Eigenvalues --- 0.06348 0.06954 0.07495 0.09014 0.09555 Eigenvalues --- 0.09851 0.11048 0.14572 0.17850 0.22753 Eigenvalues --- 0.23701 0.24320 0.24565 0.27508 0.28637 Eigenvalues --- 0.29152 0.29257 0.29882 0.36218 0.39960 Eigenvalues --- 0.40126 0.41352 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R7 1 0.45418 0.42800 0.33492 0.19699 0.19521 R6 D55 D54 D44 D34 1 0.17586 0.17434 0.16173 -0.15919 -0.14628 RFO step: Lambda0=5.074009697D-07 Lambda=-4.18584969D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.05578532 RMS(Int)= 0.00406412 Iteration 2 RMS(Cart)= 0.00353256 RMS(Int)= 0.00165670 Iteration 3 RMS(Cart)= 0.00001259 RMS(Int)= 0.00165663 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00165663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32013 0.00006 0.00000 -0.06883 -0.06923 4.25090 R2 2.61719 0.00098 0.00000 0.00096 0.00157 2.61876 R3 2.05245 0.00019 0.00000 0.00040 0.00040 2.05286 R4 2.04873 -0.00009 0.00000 0.00044 0.00044 2.04918 R5 5.23678 -0.00033 0.00000 -0.08217 -0.08017 5.15661 R6 4.60082 0.00008 0.00000 -0.01423 -0.01422 4.58660 R7 5.74510 -0.00022 0.00000 -0.06502 -0.06913 5.67597 R8 2.05538 -0.00003 0.00000 -0.00009 -0.00019 2.05519 R9 2.61765 -0.00206 0.00000 -0.01728 -0.01638 2.60126 R10 2.04572 0.00079 0.00000 0.01057 0.01294 2.05866 R11 4.27324 -0.00013 0.00000 0.07892 0.07704 4.35027 R12 2.05365 0.00048 0.00000 0.00158 0.00278 2.05643 R13 2.61681 -0.00106 0.00000 -0.00440 -0.00337 2.61345 R14 2.04915 -0.00029 0.00000 -0.00178 0.00038 2.04953 R15 2.05092 0.00079 0.00000 0.00486 0.00486 2.05578 R16 2.04660 0.00097 0.00000 0.00546 0.00546 2.05206 R17 5.18228 -0.00010 0.00000 0.07116 0.07170 5.25398 R18 4.58133 -0.00002 0.00000 0.00492 0.00426 4.58560 R19 2.05815 -0.00003 0.00000 -0.00043 -0.00043 2.05772 R20 2.66261 -0.00114 0.00000 -0.00927 -0.00745 2.65515 R21 2.05808 -0.00010 0.00000 -0.00009 -0.00009 2.05799 A1 1.59033 0.00020 0.00000 -0.03013 -0.02970 1.56063 A2 1.57577 0.00017 0.00000 0.05724 0.05826 1.63404 A3 2.09360 0.00020 0.00000 0.00058 0.00082 2.09442 A4 2.09916 -0.00005 0.00000 -0.00929 -0.00925 2.08990 A5 2.29453 -0.00048 0.00000 0.01228 0.00641 2.30094 A6 1.74509 -0.00053 0.00000 -0.05521 -0.05623 1.68886 A7 2.00974 -0.00008 0.00000 -0.00167 -0.00192 2.00781 A8 1.42342 0.00013 0.00000 -0.06841 -0.06762 1.35579 A9 1.29846 0.00014 0.00000 0.00861 0.01091 1.30937 A10 1.33401 0.00014 0.00000 0.08217 0.08409 1.41810 A11 2.01710 0.00034 0.00000 0.07628 0.07500 2.09210 A12 0.70500 0.00020 0.00000 0.01200 0.01214 0.71713 A13 1.77714 0.00040 0.00000 0.00529 0.00251 1.77965 A14 2.26969 0.00005 0.00000 0.00213 0.00066 2.27035 A15 1.47150 0.00014 0.00000 0.04076 0.04014 1.51164 A16 1.35654 -0.00018 0.00000 -0.03368 -0.03347 1.32307 A17 2.09619 -0.00001 0.00000 -0.00471 -0.00472 2.09146 A18 1.99771 0.00008 0.00000 0.00156 0.00133 1.99904 A19 2.10699 -0.00011 0.00000 -0.00353 -0.00259 2.10440 A20 1.77930 0.00010 0.00000 0.00781 0.00549 1.78479 A21 2.09537 0.00010 0.00000 0.00508 0.00424 2.09961 A22 1.99816 -0.00018 0.00000 0.00059 0.00030 1.99846 A23 2.10444 0.00005 0.00000 0.00549 0.00684 2.11128 A24 1.90012 -0.00017 0.00000 0.00143 -0.00272 1.89739 A25 2.08990 0.00002 0.00000 -0.00045 -0.00080 2.08910 A26 2.09205 0.00002 0.00000 0.00468 0.00508 2.09712 A27 2.29360 -0.00005 0.00000 -0.00618 -0.01394 2.27966 A28 1.70412 0.00002 0.00000 0.05487 0.05293 1.75705 A29 1.11201 -0.00040 0.00000 0.00097 0.00281 1.11482 A30 2.10539 -0.00005 0.00000 -0.08989 -0.08986 2.01554 A31 2.06891 -0.00015 0.00000 0.07067 0.07059 2.13950 A32 1.50495 -0.00029 0.00000 -0.00457 -0.00266 1.50229 A33 1.00938 -0.00014 0.00000 0.01045 0.01318 1.02256 A34 1.59012 0.00000 0.00000 0.00742 0.00861 1.59873 A35 1.61249 0.00003 0.00000 -0.03721 -0.03499 1.57750 A36 2.00888 0.00003 0.00000 0.00880 0.00872 2.01761 A37 1.39711 0.00002 0.00000 0.05071 0.05331 1.45042 A38 1.32277 -0.00012 0.00000 -0.03998 -0.03747 1.28530 A39 1.38822 -0.00010 0.00000 -0.06888 -0.06609 1.32212 A40 2.06520 -0.00006 0.00000 -0.05113 -0.05226 2.01294 A41 0.71226 0.00000 0.00000 -0.00797 -0.00751 0.70474 A42 2.07116 -0.00013 0.00000 -0.00285 -0.00310 2.06806 A43 2.13050 0.00015 0.00000 -0.00109 -0.00071 2.12978 A44 2.05735 0.00000 0.00000 -0.00081 -0.00137 2.05598 A45 2.12673 0.00028 0.00000 0.00282 0.00348 2.13021 A46 2.07133 -0.00001 0.00000 0.00271 0.00238 2.07371 A47 2.05990 -0.00025 0.00000 -0.00318 -0.00374 2.05615 D1 2.96604 0.00003 0.00000 0.11489 0.11508 3.08112 D2 -1.30720 -0.00003 0.00000 0.11415 0.11320 -1.19400 D3 -1.75708 0.00008 0.00000 -0.10206 -0.10075 -1.85783 D4 0.03429 -0.00002 0.00000 -0.09208 -0.09220 -0.05791 D5 2.70568 0.00015 0.00000 -0.05862 -0.05757 2.64811 D6 -1.77740 -0.00003 0.00000 -0.16562 -0.16330 -1.94071 D7 -1.32633 0.00010 0.00000 -0.07651 -0.07805 -1.40437 D8 1.82548 -0.00008 0.00000 -0.07482 -0.07440 1.75108 D9 -2.66634 -0.00019 0.00000 -0.06483 -0.06585 -2.73218 D10 0.00506 -0.00002 0.00000 -0.03137 -0.03122 -0.02616 D11 1.80516 -0.00020 0.00000 -0.13837 -0.13695 1.66821 D12 2.25624 -0.00007 0.00000 -0.04926 -0.05170 2.20454 D13 0.10072 0.00010 0.00000 -0.19952 -0.20045 -0.09973 D14 1.89209 -0.00001 0.00000 -0.18954 -0.19189 1.70020 D15 -1.71970 0.00016 0.00000 -0.15607 -0.15727 -1.87697 D16 0.08040 -0.00002 0.00000 -0.26307 -0.26300 -0.18260 D17 0.53148 0.00011 0.00000 -0.17396 -0.17774 0.35373 D18 -0.40170 -0.00004 0.00000 -0.12252 -0.11952 -0.52122 D19 1.38967 -0.00015 0.00000 -0.11254 -0.11097 1.27870 D20 -2.22212 0.00002 0.00000 -0.07908 -0.07635 -2.29847 D21 -0.42202 -0.00016 0.00000 -0.18608 -0.18208 -0.60409 D22 0.02906 -0.00003 0.00000 -0.09697 -0.09682 -0.06776 D23 3.03895 0.00001 0.00000 0.00246 0.00242 3.04137 D24 -1.94416 -0.00026 0.00000 0.07401 0.07252 -1.87164 D25 1.68557 0.00014 0.00000 0.09440 0.09452 1.78010 D26 3.01092 -0.00012 0.00000 -0.00234 -0.00337 3.00755 D27 -2.72627 0.00008 0.00000 0.00033 0.00013 -2.72614 D28 0.85595 -0.00014 0.00000 -0.03102 -0.03072 0.82524 D29 2.15603 -0.00041 0.00000 0.04054 0.03938 2.19541 D30 -0.49742 -0.00001 0.00000 0.06092 0.06138 -0.43604 D31 0.82792 -0.00026 0.00000 -0.03581 -0.03650 0.79142 D32 1.37392 -0.00007 0.00000 -0.03315 -0.03301 1.34091 D33 -1.29373 -0.00002 0.00000 -0.02283 -0.02293 -1.31665 D34 0.00635 -0.00029 0.00000 0.04872 0.04717 0.05352 D35 -2.64710 0.00010 0.00000 0.06910 0.06917 -2.57792 D36 -1.32175 -0.00015 0.00000 -0.02763 -0.02872 -1.35047 D37 -0.77575 0.00005 0.00000 -0.02496 -0.02522 -0.80097 D38 1.89533 -0.00002 0.00000 -0.04780 -0.04680 1.84853 D39 -1.00670 -0.00015 0.00000 -0.02451 -0.02260 -1.02930 D40 2.21954 0.00013 0.00000 -0.00573 -0.00600 2.21354 D41 -0.68250 0.00000 0.00000 0.01756 0.01820 -0.66430 D42 -0.11219 -0.00003 0.00000 -0.03517 -0.03396 -0.14615 D43 -3.01423 -0.00016 0.00000 -0.01188 -0.00976 -3.02399 D44 -2.80568 0.00004 0.00000 -0.01835 -0.01919 -2.82488 D45 0.57546 -0.00009 0.00000 0.00494 0.00501 0.58047 D46 -0.90849 0.00030 0.00000 0.13364 0.13385 -0.77464 D47 -0.87528 0.00038 0.00000 0.02204 0.02321 -0.85207 D48 -3.03904 0.00032 0.00000 0.13071 0.13178 -2.90725 D49 1.23388 0.00029 0.00000 0.12301 0.12404 1.35792 D50 1.02661 0.00006 0.00000 -0.02702 -0.02828 0.99833 D51 -1.87074 -0.00003 0.00000 -0.03781 -0.03806 -1.90881 D52 3.02754 -0.00002 0.00000 -0.02080 -0.02298 3.00456 D53 0.13019 -0.00012 0.00000 -0.03159 -0.03277 0.09742 D54 -0.56948 -0.00014 0.00000 0.00751 0.00700 -0.56248 D55 2.81636 -0.00023 0.00000 -0.00327 -0.00278 2.81357 D56 0.00707 -0.00001 0.00000 -0.02603 -0.02591 -0.01884 D57 2.90595 0.00011 0.00000 -0.01453 -0.01540 2.89054 D58 -2.89678 -0.00012 0.00000 -0.00265 -0.00164 -2.89842 D59 0.00210 0.00001 0.00000 0.00885 0.00886 0.01097 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.211822 0.001800 NO RMS Displacement 0.057021 0.001200 NO Predicted change in Energy=-3.219562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107587 -0.418746 0.077793 2 6 0 2.138928 -0.312685 0.032304 3 6 0 1.117361 2.368071 0.072001 4 6 0 -0.624116 0.864486 -0.005446 5 1 0 -0.084428 -1.053204 -0.803701 6 1 0 -0.132058 -0.948190 1.023818 7 1 0 -0.955132 1.250882 -0.967001 8 1 0 -1.073765 1.329195 0.866932 9 1 0 0.633751 3.337201 0.177459 10 1 0 2.457061 -1.350571 0.098396 11 6 0 2.404865 0.552417 1.069468 12 1 0 2.807722 0.144965 1.995423 13 6 0 1.896860 1.862140 1.096228 14 1 0 1.941961 2.405412 2.039004 15 1 0 2.021484 0.060624 -0.984371 16 1 0 1.268793 2.050173 -0.953811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249477 0.000000 3 C 3.044155 2.869082 0.000000 4 C 1.385790 3.003593 2.302066 0.000000 5 H 1.086326 2.488088 3.730453 2.146161 0.000000 6 H 1.084377 2.558191 3.669413 2.141799 1.831153 7 H 2.144198 3.607847 2.573493 1.087870 2.468523 8 H 2.147449 3.703211 2.551904 1.085901 3.073374 9 H 3.829706 3.950733 1.088215 2.780288 4.555668 10 H 2.728762 1.087559 3.952695 3.796171 2.713185 11 C 2.870364 1.376530 2.439099 3.229172 3.504763 12 H 3.534700 2.123809 3.391028 4.037165 4.199433 13 C 3.202726 2.433186 1.382977 2.926486 4.004305 14 H 4.002857 3.384331 2.133181 3.624774 4.914189 15 H 2.427124 1.089394 2.694007 2.933205 2.389167 16 H 3.009017 2.704192 1.084565 2.426593 3.388906 6 7 8 9 10 6 H 0.000000 7 H 3.078430 0.000000 8 H 2.469395 1.839434 0.000000 9 H 4.434790 2.861304 2.724532 0.000000 10 H 2.778822 4.421051 4.498725 5.030499 0.000000 11 C 2.947861 3.990568 3.570052 3.418705 2.137071 12 H 3.283491 4.915087 4.212106 4.268666 2.440964 13 C 3.466945 3.572731 3.026751 2.148345 3.410426 14 H 4.071708 4.331530 3.409781 2.458657 4.258955 15 H 3.112599 3.205817 3.823240 3.743208 1.831279 16 H 3.855331 2.363235 3.053275 1.827427 3.752889 11 12 13 14 15 11 C 0.000000 12 H 1.088900 0.000000 13 C 1.405047 2.141707 0.000000 14 H 2.141931 2.420963 1.089039 0.000000 15 H 2.146415 3.082930 2.754974 3.826899 0.000000 16 H 2.761809 3.833549 2.152320 3.088089 2.127389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575080 -0.656203 -0.260644 2 6 0 -0.391751 -1.428577 0.510825 3 6 0 -0.510296 1.437760 0.469706 4 6 0 1.576932 0.727933 -0.192968 5 1 0 2.088994 -1.237888 0.499382 6 1 0 1.469594 -1.147691 -1.221469 7 1 0 2.047948 1.225571 0.651994 8 1 0 1.497630 1.318590 -1.100722 9 1 0 -0.485286 2.517033 0.332754 10 1 0 -0.306643 -2.509437 0.425492 11 6 0 -1.293761 -0.748490 -0.275746 12 1 0 -1.807040 -1.292894 -1.066867 13 6 0 -1.346483 0.655250 -0.305597 14 1 0 -1.906664 1.125590 -1.112433 15 1 0 -0.081887 -1.025027 1.474107 16 1 0 -0.174975 1.100115 1.444302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487052 3.4567940 2.2602288 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1089595685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543620016 A.U. after 12 cycles Convg = 0.8468D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001221758 0.000308633 -0.001229249 2 6 -0.000432329 -0.002970791 -0.006967733 3 6 -0.000383674 0.000227088 0.000573427 4 6 -0.000674232 -0.000537623 0.000331630 5 1 -0.000017570 0.000142889 -0.000034403 6 1 0.000609072 -0.000207437 0.000143089 7 1 -0.000052108 0.000187402 0.001325989 8 1 0.000902691 -0.000055705 -0.001212122 9 1 0.000687543 -0.000495547 0.000058954 10 1 -0.000304412 -0.000030590 -0.000417465 11 6 0.000877806 0.001388838 0.005033621 12 1 0.000827585 0.000229645 0.000068246 13 6 -0.001358739 0.002994070 -0.001283681 14 1 -0.000222302 0.000322382 -0.000153544 15 1 0.000415489 -0.001637389 0.003122873 16 1 0.000346937 0.000134136 0.000640367 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967733 RMS 0.001595176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005859387 RMS 0.000721636 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 14 15 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02983 0.00096 0.00258 0.00650 0.00870 Eigenvalues --- 0.00978 0.01049 0.01333 0.01395 0.01668 Eigenvalues --- 0.01788 0.01995 0.02413 0.02493 0.03151 Eigenvalues --- 0.03295 0.03473 0.03906 0.04027 0.05583 Eigenvalues --- 0.06319 0.06940 0.07512 0.08991 0.09541 Eigenvalues --- 0.09800 0.11010 0.14561 0.17823 0.22753 Eigenvalues --- 0.23730 0.24329 0.24511 0.27390 0.28714 Eigenvalues --- 0.29155 0.29340 0.29882 0.36530 0.39928 Eigenvalues --- 0.40125 0.41243 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.46466 0.40988 0.25576 0.25189 0.22067 D44 D55 D34 R6 D54 1 -0.18097 0.17295 -0.16365 0.15635 0.15108 RFO step: Lambda0=4.131055587D-07 Lambda=-4.62879238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754628 RMS(Int)= 0.00069672 Iteration 2 RMS(Cart)= 0.00066839 RMS(Int)= 0.00041539 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00041539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25090 0.00026 0.00000 0.03699 0.03680 4.28770 R2 2.61876 -0.00001 0.00000 -0.00063 -0.00048 2.61829 R3 2.05286 -0.00006 0.00000 -0.00022 -0.00022 2.05264 R4 2.04918 0.00021 0.00000 -0.00017 -0.00017 2.04901 R5 5.15661 0.00012 0.00000 0.04272 0.04314 5.19975 R6 4.58660 -0.00046 0.00000 -0.00527 -0.00528 4.58132 R7 5.67597 0.00039 0.00000 0.02921 0.02836 5.70433 R8 2.05519 -0.00010 0.00000 -0.00031 -0.00030 2.05489 R9 2.60126 0.00586 0.00000 0.01573 0.01582 2.61708 R10 2.05866 -0.00271 0.00000 -0.00972 -0.00901 2.04965 R11 4.35027 0.00029 0.00000 -0.04778 -0.04823 4.30204 R12 2.05643 -0.00102 0.00000 -0.00262 -0.00239 2.05404 R13 2.61345 -0.00137 0.00000 -0.00062 -0.00035 2.61310 R14 2.04953 -0.00003 0.00000 -0.00236 -0.00170 2.04783 R15 2.05578 -0.00109 0.00000 -0.00342 -0.00342 2.05235 R16 2.05206 -0.00137 0.00000 -0.00383 -0.00383 2.04823 R17 5.25398 0.00027 0.00000 -0.05126 -0.05109 5.20290 R18 4.58560 -0.00015 0.00000 -0.00401 -0.00422 4.58137 R19 2.05772 0.00028 0.00000 0.00039 0.00039 2.05811 R20 2.65515 0.00232 0.00000 0.00176 0.00210 2.65725 R21 2.05799 0.00002 0.00000 0.00007 0.00007 2.05805 A1 1.56063 -0.00010 0.00000 0.01622 0.01631 1.57695 A2 1.63404 -0.00006 0.00000 -0.03058 -0.03040 1.60364 A3 2.09442 -0.00003 0.00000 0.00027 0.00021 2.09463 A4 2.08990 0.00005 0.00000 0.00495 0.00494 2.09485 A5 2.30094 0.00006 0.00000 -0.00599 -0.00720 2.29375 A6 1.68886 0.00047 0.00000 0.02345 0.02324 1.71210 A7 2.00781 0.00001 0.00000 0.00218 0.00215 2.00996 A8 1.35579 -0.00007 0.00000 0.03382 0.03392 1.38971 A9 1.30937 0.00012 0.00000 -0.00513 -0.00454 1.30483 A10 1.41810 -0.00005 0.00000 -0.04191 -0.04153 1.37657 A11 2.09210 -0.00068 0.00000 -0.03706 -0.03742 2.05468 A12 0.71713 -0.00059 0.00000 -0.00680 -0.00677 0.71037 A13 1.77965 -0.00037 0.00000 0.00344 0.00276 1.78240 A14 2.27035 -0.00009 0.00000 0.00315 0.00283 2.27318 A15 1.51164 -0.00043 0.00000 -0.01770 -0.01776 1.49389 A16 1.32307 0.00027 0.00000 0.00947 0.00951 1.33258 A17 2.09146 0.00047 0.00000 0.00381 0.00383 2.09530 A18 1.99904 -0.00028 0.00000 -0.00198 -0.00201 1.99703 A19 2.10440 -0.00012 0.00000 0.00164 0.00179 2.10618 A20 1.78479 0.00038 0.00000 0.00399 0.00352 1.78830 A21 2.09961 -0.00052 0.00000 -0.00289 -0.00336 2.09625 A22 1.99846 0.00057 0.00000 0.00130 0.00125 1.99971 A23 2.11128 -0.00025 0.00000 -0.00676 -0.00633 2.10495 A24 1.89739 0.00064 0.00000 0.00934 0.00839 1.90579 A25 2.08910 0.00003 0.00000 0.00551 0.00541 2.09451 A26 2.09712 0.00025 0.00000 0.00020 0.00031 2.09744 A27 2.27966 0.00041 0.00000 0.01756 0.01592 2.29558 A28 1.75705 0.00017 0.00000 -0.01835 -0.01871 1.73834 A29 1.11482 0.00069 0.00000 0.00030 0.00070 1.11551 A30 2.01554 0.00002 0.00000 0.04304 0.04305 2.05859 A31 2.13950 0.00024 0.00000 -0.03597 -0.03599 2.10351 A32 1.50229 0.00044 0.00000 0.00430 0.00471 1.50700 A33 1.02256 0.00013 0.00000 -0.00526 -0.00451 1.01805 A34 1.59873 -0.00025 0.00000 -0.01117 -0.01085 1.58788 A35 1.57750 -0.00046 0.00000 0.00674 0.00718 1.58468 A36 2.01761 -0.00029 0.00000 -0.00861 -0.00855 2.00905 A37 1.45042 -0.00032 0.00000 -0.03338 -0.03277 1.41766 A38 1.28530 0.00013 0.00000 0.01122 0.01191 1.29720 A39 1.32212 -0.00021 0.00000 0.01932 0.01990 1.34202 A40 2.01294 -0.00034 0.00000 0.01660 0.01626 2.02920 A41 0.70474 -0.00008 0.00000 0.00533 0.00543 0.71018 A42 2.06806 0.00080 0.00000 0.00300 0.00288 2.07094 A43 2.12978 -0.00114 0.00000 -0.00083 -0.00083 2.12896 A44 2.05598 0.00036 0.00000 0.00333 0.00315 2.05912 A45 2.13021 0.00046 0.00000 -0.00113 -0.00085 2.12936 A46 2.07371 -0.00064 0.00000 -0.00226 -0.00239 2.07131 A47 2.05615 0.00016 0.00000 0.00285 0.00265 2.05880 D1 3.08112 -0.00036 0.00000 -0.05739 -0.05724 3.02388 D2 -1.19400 -0.00036 0.00000 -0.05471 -0.05485 -1.24885 D3 -1.85783 -0.00008 0.00000 0.04653 0.04678 -1.81106 D4 -0.05791 0.00006 0.00000 0.04146 0.04143 -0.01648 D5 2.64811 -0.00004 0.00000 0.03182 0.03203 2.68013 D6 -1.94071 0.00017 0.00000 0.07291 0.07367 -1.86703 D7 -1.40437 -0.00018 0.00000 0.03813 0.03765 -1.36672 D8 1.75108 -0.00014 0.00000 0.02810 0.02817 1.77925 D9 -2.73218 -0.00001 0.00000 0.02303 0.02283 -2.70936 D10 -0.02616 -0.00011 0.00000 0.01339 0.01342 -0.01274 D11 1.66821 0.00010 0.00000 0.05448 0.05507 1.72328 D12 2.20454 -0.00025 0.00000 0.01970 0.01905 2.22359 D13 -0.09973 -0.00017 0.00000 0.09440 0.09391 -0.00581 D14 1.70020 -0.00004 0.00000 0.08933 0.08857 1.78876 D15 -1.87697 -0.00013 0.00000 0.07969 0.07916 -1.79781 D16 -0.18260 0.00007 0.00000 0.12078 0.12081 -0.06179 D17 0.35373 -0.00028 0.00000 0.08599 0.08479 0.43852 D18 -0.52122 0.00032 0.00000 0.05386 0.05461 -0.46661 D19 1.27870 0.00045 0.00000 0.04879 0.04926 1.32796 D20 -2.29847 0.00036 0.00000 0.03915 0.03986 -2.25861 D21 -0.60409 0.00056 0.00000 0.08023 0.08150 -0.52259 D22 -0.06776 0.00021 0.00000 0.04545 0.04548 -0.02228 D23 3.04137 -0.00006 0.00000 -0.00087 -0.00094 3.04043 D24 -1.87164 0.00002 0.00000 -0.04046 -0.04086 -1.91250 D25 1.78010 0.00018 0.00000 -0.03634 -0.03635 1.74375 D26 3.00755 0.00016 0.00000 0.00118 0.00077 3.00832 D27 -2.72614 -0.00031 0.00000 -0.00016 -0.00026 -2.72639 D28 0.82524 -0.00026 0.00000 0.00981 0.00987 0.83511 D29 2.19541 -0.00017 0.00000 -0.02978 -0.03005 2.16536 D30 -0.43604 -0.00001 0.00000 -0.02566 -0.02553 -0.46157 D31 0.79142 -0.00003 0.00000 0.01186 0.01158 0.80300 D32 1.34091 -0.00051 0.00000 0.01052 0.01056 1.35147 D33 -1.31665 -0.00021 0.00000 0.00429 0.00425 -1.31240 D34 0.05352 -0.00013 0.00000 -0.03530 -0.03567 0.01786 D35 -2.57792 0.00003 0.00000 -0.03118 -0.03115 -2.60908 D36 -1.35047 0.00001 0.00000 0.00634 0.00596 -1.34451 D37 -0.80097 -0.00046 0.00000 0.00500 0.00494 -0.79604 D38 1.84853 0.00030 0.00000 0.03776 0.03804 1.88658 D39 -1.02930 0.00010 0.00000 0.01303 0.01353 -1.01577 D40 2.21354 0.00019 0.00000 0.01918 0.01909 2.23263 D41 -0.66430 -0.00001 0.00000 -0.00555 -0.00543 -0.66972 D42 -0.14615 0.00038 0.00000 0.02670 0.02696 -0.11919 D43 -3.02399 0.00019 0.00000 0.00196 0.00245 -3.02154 D44 -2.82488 0.00026 0.00000 0.01865 0.01845 -2.80643 D45 0.58047 0.00007 0.00000 -0.00609 -0.00607 0.57440 D46 -0.77464 -0.00068 0.00000 -0.06035 -0.06037 -0.83502 D47 -0.85207 -0.00077 0.00000 -0.00909 -0.00880 -0.86087 D48 -2.90725 -0.00077 0.00000 -0.06396 -0.06373 -2.97098 D49 1.35792 -0.00046 0.00000 -0.05534 -0.05514 1.30278 D50 0.99833 -0.00041 0.00000 0.00825 0.00793 1.00626 D51 -1.90881 -0.00026 0.00000 0.01059 0.01054 -1.89827 D52 3.00456 0.00008 0.00000 0.00554 0.00494 3.00951 D53 0.09742 0.00023 0.00000 0.00788 0.00755 0.10497 D54 -0.56248 -0.00034 0.00000 -0.01702 -0.01715 -0.57963 D55 2.81357 -0.00020 0.00000 -0.01467 -0.01455 2.79902 D56 -0.01884 0.00028 0.00000 0.01446 0.01449 -0.00435 D57 2.89054 0.00004 0.00000 0.01149 0.01126 2.90181 D58 -2.89842 0.00002 0.00000 -0.01007 -0.00984 -2.90825 D59 0.01097 -0.00022 0.00000 -0.01305 -0.01306 -0.00209 Item Value Threshold Converged? Maximum Force 0.005859 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.107644 0.001800 NO RMS Displacement 0.027522 0.001200 NO Predicted change in Energy=-2.609350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117817 -0.417239 0.046685 2 6 0 2.149229 -0.324268 0.048901 3 6 0 1.108049 2.352861 0.057953 4 6 0 -0.621532 0.873154 0.017184 5 1 0 -0.099139 -1.014080 -0.860663 6 1 0 -0.131120 -0.983873 0.971039 7 1 0 -0.983670 1.293631 -0.916400 8 1 0 -1.040531 1.315054 0.913816 9 1 0 0.627150 3.323487 0.147849 10 1 0 2.465325 -1.361711 0.127877 11 6 0 2.403116 0.558892 1.085010 12 1 0 2.818398 0.169327 2.013412 13 6 0 1.890927 1.868441 1.089724 14 1 0 1.932321 2.429573 2.022195 15 1 0 2.036902 0.034070 -0.968640 16 1 0 1.274094 2.024850 -0.961442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.268953 0.000000 3 C 3.029245 2.872483 0.000000 4 C 1.385537 3.018600 2.276542 0.000000 5 H 1.086209 2.521568 3.692891 2.145964 0.000000 6 H 1.084288 2.546647 3.674651 2.144503 1.832230 7 H 2.145766 3.655744 2.539020 1.086059 2.472050 8 H 2.145730 3.689177 2.534944 1.083875 3.075689 9 H 3.815526 3.953812 1.086950 2.753255 4.512103 10 H 2.751588 1.087401 3.955392 3.812553 2.770295 11 C 2.895868 1.384901 2.439337 3.222966 3.538526 12 H 3.582378 2.133243 3.393661 4.038988 4.262955 13 C 3.216724 2.440902 1.382792 2.907471 4.009152 14 H 4.026169 3.394787 2.131562 3.600649 4.929143 15 H 2.424330 1.084626 2.700639 2.956887 2.381795 16 H 2.986224 2.702778 1.083664 2.424358 3.336318 6 7 8 9 10 6 H 0.000000 7 H 3.078359 0.000000 8 H 2.472927 1.831225 0.000000 9 H 4.450389 2.801372 2.720601 0.000000 10 H 2.755941 4.476262 4.480379 5.032927 0.000000 11 C 2.969085 4.001975 3.529843 3.416915 2.146786 12 H 3.334077 4.929867 4.172905 4.269733 2.454379 13 C 3.498350 3.552218 2.988416 2.145092 3.418912 14 H 4.124843 4.292868 3.362812 2.452697 4.271576 15 H 3.082026 3.273084 3.828205 3.748894 1.825952 16 H 3.842073 2.373649 3.062335 1.826341 3.751592 11 12 13 14 15 11 C 0.000000 12 H 1.089106 0.000000 13 C 1.406156 2.144852 0.000000 14 H 2.144624 2.427740 1.089076 0.000000 15 H 2.151053 3.085720 2.760993 3.833336 0.000000 16 H 2.758929 3.831135 2.147610 3.082070 2.131931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577146 -0.684857 -0.240342 2 6 0 -0.433323 -1.435601 0.496234 3 6 0 -0.460248 1.436728 0.483693 4 6 0 1.577426 0.700452 -0.215181 5 1 0 2.080393 -1.242625 0.544188 6 1 0 1.468390 -1.210381 -1.182508 7 1 0 2.067698 1.228824 0.597211 8 1 0 1.480963 1.262098 -1.137154 9 1 0 -0.409579 2.515949 0.364637 10 1 0 -0.375014 -2.516765 0.395603 11 6 0 -1.318218 -0.712937 -0.286498 12 1 0 -1.863823 -1.232186 -1.073167 13 6 0 -1.328972 0.693159 -0.293826 14 1 0 -1.880816 1.195455 -1.087081 15 1 0 -0.110459 -1.056870 1.459944 16 1 0 -0.140620 1.074839 1.453849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3440109 3.4550728 2.2555061 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9825767863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543872653 A.U. after 12 cycles Convg = 0.4262D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291552 -0.000180355 -0.000250787 2 6 0.000150523 0.000836064 0.000867446 3 6 -0.000207307 -0.000130562 -0.000012111 4 6 -0.000070799 0.000351733 0.000201892 5 1 -0.000018644 -0.000003795 -0.000020860 6 1 0.000002527 -0.000033772 -0.000035556 7 1 -0.000161485 -0.000045104 -0.000173088 8 1 -0.000004282 -0.000056787 0.000249553 9 1 0.000144548 0.000292713 -0.000062111 10 1 -0.000068204 0.000048738 0.000156021 11 6 0.000193385 -0.001593035 -0.001210747 12 1 0.000010962 -0.000002849 -0.000061499 13 6 -0.000313839 0.000655300 0.000082809 14 1 -0.000071694 -0.000067479 0.000077665 15 1 0.000168555 -0.000088104 0.000429685 16 1 -0.000045798 0.000017296 -0.000238311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593035 RMS 0.000382652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001436349 RMS 0.000164974 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 14 15 16 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02857 0.00063 0.00376 0.00674 0.00913 Eigenvalues --- 0.00963 0.01079 0.01223 0.01367 0.01645 Eigenvalues --- 0.01792 0.01994 0.02370 0.02494 0.03145 Eigenvalues --- 0.03305 0.03487 0.03895 0.04023 0.05594 Eigenvalues --- 0.06320 0.06955 0.07508 0.09038 0.09578 Eigenvalues --- 0.09837 0.11063 0.14573 0.17961 0.22753 Eigenvalues --- 0.23747 0.24345 0.24545 0.27456 0.28720 Eigenvalues --- 0.29155 0.29285 0.29884 0.37073 0.39949 Eigenvalues --- 0.40129 0.41438 Eigenvectors required to have negative eigenvalues: R1 R11 R17 R5 R7 1 0.44452 0.43705 0.28421 0.23913 0.20939 D44 D34 D55 D54 D45 1 -0.18575 -0.16970 0.16487 0.14971 -0.14567 RFO step: Lambda0=3.925811272D-07 Lambda=-1.10169446D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02511369 RMS(Int)= 0.00055920 Iteration 2 RMS(Cart)= 0.00052921 RMS(Int)= 0.00031012 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00031012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28770 -0.00006 0.00000 0.01144 0.01138 4.29908 R2 2.61829 0.00025 0.00000 0.00032 0.00047 2.61876 R3 2.05264 0.00002 0.00000 0.00042 0.00042 2.05306 R4 2.04901 -0.00001 0.00000 -0.00064 -0.00064 2.04837 R5 5.19975 -0.00007 0.00000 0.00796 0.00838 5.20813 R6 4.58132 -0.00007 0.00000 -0.01168 -0.01169 4.56963 R7 5.70433 0.00020 0.00000 0.01993 0.01904 5.72337 R8 2.05489 -0.00002 0.00000 -0.00077 -0.00076 2.05413 R9 2.61708 -0.00144 0.00000 -0.01592 -0.01567 2.60141 R10 2.04965 -0.00029 0.00000 -0.00280 -0.00250 2.04715 R11 4.30204 -0.00015 0.00000 -0.02533 -0.02560 4.27644 R12 2.05404 0.00009 0.00000 0.00226 0.00250 2.05654 R13 2.61310 0.00002 0.00000 -0.00477 -0.00457 2.60853 R14 2.04783 0.00005 0.00000 0.00156 0.00179 2.04962 R15 2.05235 0.00019 0.00000 0.00299 0.00299 2.05535 R16 2.04823 0.00019 0.00000 0.00374 0.00374 2.05197 R17 5.20290 0.00017 0.00000 -0.01142 -0.01135 5.19155 R18 4.58137 0.00007 0.00000 -0.00056 -0.00063 4.58074 R19 2.05811 -0.00005 0.00000 -0.00025 -0.00025 2.05786 R20 2.65725 0.00077 0.00000 0.01033 0.01076 2.66801 R21 2.05805 0.00003 0.00000 -0.00010 -0.00010 2.05795 A1 1.57695 0.00002 0.00000 0.01577 0.01574 1.59269 A2 1.60364 -0.00004 0.00000 -0.02357 -0.02326 1.58039 A3 2.09463 -0.00003 0.00000 -0.00066 -0.00060 2.09403 A4 2.09485 0.00002 0.00000 0.00159 0.00163 2.09648 A5 2.29375 0.00004 0.00000 0.00301 0.00172 2.29547 A6 1.71210 0.00007 0.00000 0.02677 0.02662 1.73872 A7 2.00996 0.00000 0.00000 0.00012 0.00009 2.01005 A8 1.38971 0.00003 0.00000 0.03134 0.03150 1.42121 A9 1.30483 0.00005 0.00000 -0.00347 -0.00317 1.30167 A10 1.37657 -0.00005 0.00000 -0.03701 -0.03660 1.33997 A11 2.05468 -0.00010 0.00000 -0.02840 -0.02860 2.02608 A12 0.71037 -0.00005 0.00000 -0.00074 -0.00075 0.70962 A13 1.78240 0.00002 0.00000 0.00493 0.00434 1.78675 A14 2.27318 0.00003 0.00000 -0.00535 -0.00568 2.26750 A15 1.49389 0.00002 0.00000 -0.01261 -0.01278 1.48111 A16 1.33258 0.00004 0.00000 0.01400 0.01408 1.34666 A17 2.09530 -0.00007 0.00000 0.00041 0.00042 2.09572 A18 1.99703 0.00000 0.00000 0.00132 0.00132 1.99835 A19 2.10618 0.00004 0.00000 0.00113 0.00124 2.10743 A20 1.78830 -0.00017 0.00000 -0.00590 -0.00631 1.78199 A21 2.09625 -0.00001 0.00000 -0.00305 -0.00306 2.09319 A22 1.99971 -0.00005 0.00000 -0.00411 -0.00425 1.99546 A23 2.10495 0.00002 0.00000 0.00264 0.00285 2.10779 A24 1.90579 -0.00002 0.00000 -0.00316 -0.00404 1.90174 A25 2.09451 0.00003 0.00000 -0.00070 -0.00061 2.09390 A26 2.09744 -0.00007 0.00000 -0.00571 -0.00579 2.09165 A27 2.29558 -0.00003 0.00000 0.00049 -0.00114 2.29444 A28 1.73834 0.00005 0.00000 -0.02538 -0.02583 1.71251 A29 1.11551 0.00005 0.00000 -0.00216 -0.00178 1.11373 A30 2.05859 0.00007 0.00000 0.04040 0.04030 2.09888 A31 2.10351 -0.00007 0.00000 -0.03378 -0.03376 2.06975 A32 1.50700 0.00003 0.00000 -0.00134 -0.00095 1.50605 A33 1.01805 0.00013 0.00000 -0.00330 -0.00282 1.01523 A34 1.58788 -0.00001 0.00000 -0.00308 -0.00286 1.58502 A35 1.58468 0.00004 0.00000 0.01996 0.02051 1.60519 A36 2.00905 0.00004 0.00000 0.00092 0.00090 2.00995 A37 1.41766 0.00003 0.00000 -0.02168 -0.02116 1.39650 A38 1.29720 -0.00006 0.00000 0.01483 0.01525 1.31245 A39 1.34202 0.00003 0.00000 0.03531 0.03597 1.37800 A40 2.02920 0.00004 0.00000 0.02746 0.02741 2.05661 A41 0.71018 -0.00001 0.00000 0.00100 0.00104 0.71122 A42 2.07094 -0.00012 0.00000 0.00262 0.00259 2.07353 A43 2.12896 0.00018 0.00000 0.00004 0.00013 2.12909 A44 2.05912 -0.00006 0.00000 -0.00203 -0.00212 2.05700 A45 2.12936 -0.00006 0.00000 -0.00116 -0.00112 2.12825 A46 2.07131 0.00007 0.00000 0.00207 0.00205 2.07336 A47 2.05880 -0.00001 0.00000 -0.00160 -0.00166 2.05714 D1 3.02388 0.00003 0.00000 -0.04992 -0.04990 2.97398 D2 -1.24885 0.00003 0.00000 -0.04970 -0.04993 -1.29879 D3 -1.81106 0.00002 0.00000 0.04228 0.04250 -1.76856 D4 -0.01648 0.00001 0.00000 0.03595 0.03592 0.01944 D5 2.68013 0.00001 0.00000 0.02213 0.02233 2.70246 D6 -1.86703 -0.00004 0.00000 0.07068 0.07084 -1.79619 D7 -1.36672 0.00006 0.00000 0.03290 0.03270 -1.33402 D8 1.77925 0.00005 0.00000 0.03957 0.03963 1.81888 D9 -2.70936 0.00003 0.00000 0.03325 0.03305 -2.67630 D10 -0.01274 0.00004 0.00000 0.01942 0.01946 0.00672 D11 1.72328 -0.00001 0.00000 0.06798 0.06797 1.79125 D12 2.22359 0.00008 0.00000 0.03020 0.02984 2.25342 D13 -0.00581 0.00007 0.00000 0.09283 0.09284 0.08703 D14 1.78876 0.00006 0.00000 0.08650 0.08626 1.87503 D15 -1.79781 0.00007 0.00000 0.07268 0.07267 -1.72514 D16 -0.06179 0.00001 0.00000 0.12124 0.12118 0.05939 D17 0.43852 0.00011 0.00000 0.08346 0.08305 0.52157 D18 -0.46661 0.00011 0.00000 0.05325 0.05364 -0.41297 D19 1.32796 0.00010 0.00000 0.04692 0.04706 1.37503 D20 -2.25861 0.00010 0.00000 0.03310 0.03347 -2.22514 D21 -0.52259 0.00005 0.00000 0.08166 0.08198 -0.44061 D22 -0.02228 0.00015 0.00000 0.04388 0.04385 0.02157 D23 3.04043 0.00004 0.00000 -0.00072 -0.00066 3.03977 D24 -1.91250 0.00001 0.00000 -0.03179 -0.03200 -1.94450 D25 1.74375 -0.00010 0.00000 -0.04869 -0.04850 1.69525 D26 3.00832 -0.00003 0.00000 0.00098 0.00091 3.00923 D27 -2.72639 0.00004 0.00000 0.00096 0.00097 -2.72543 D28 0.83511 0.00010 0.00000 0.01406 0.01413 0.84924 D29 2.16536 0.00007 0.00000 -0.01701 -0.01721 2.14815 D30 -0.46157 -0.00004 0.00000 -0.03391 -0.03371 -0.49528 D31 0.80300 0.00003 0.00000 0.01576 0.01570 0.81870 D32 1.35147 0.00011 0.00000 0.01574 0.01576 1.36723 D33 -1.31240 0.00007 0.00000 0.01208 0.01209 -1.30031 D34 0.01786 0.00004 0.00000 -0.01899 -0.01925 -0.00139 D35 -2.60908 -0.00006 0.00000 -0.03589 -0.03575 -2.64482 D36 -1.34451 0.00001 0.00000 0.01378 0.01366 -1.33084 D37 -0.79604 0.00008 0.00000 0.01376 0.01372 -0.78232 D38 1.88658 -0.00001 0.00000 0.01352 0.01374 1.90031 D39 -1.01577 0.00003 0.00000 0.01071 0.01110 -1.00467 D40 2.23263 0.00002 0.00000 -0.00445 -0.00454 2.22808 D41 -0.66972 0.00006 0.00000 -0.00726 -0.00718 -0.67690 D42 -0.11919 0.00000 0.00000 0.01133 0.01160 -0.10759 D43 -3.02154 0.00005 0.00000 0.00851 0.00896 -3.01258 D44 -2.80643 0.00006 0.00000 0.00376 0.00361 -2.80282 D45 0.57440 0.00011 0.00000 0.00094 0.00098 0.57538 D46 -0.83502 0.00011 0.00000 -0.05934 -0.05908 -0.89410 D47 -0.86087 0.00016 0.00000 -0.00788 -0.00771 -0.86858 D48 -2.97098 0.00009 0.00000 -0.05651 -0.05626 -3.02724 D49 1.30278 0.00005 0.00000 -0.05787 -0.05765 1.24513 D50 1.00626 0.00004 0.00000 0.01302 0.01281 1.01907 D51 -1.89827 0.00004 0.00000 0.01660 0.01657 -1.88170 D52 3.00951 0.00011 0.00000 0.01525 0.01490 3.02440 D53 0.10497 0.00011 0.00000 0.01883 0.01866 0.12363 D54 -0.57963 0.00002 0.00000 0.00257 0.00249 -0.57714 D55 2.79902 0.00002 0.00000 0.00615 0.00625 2.80527 D56 -0.00435 -0.00006 0.00000 0.00666 0.00668 0.00233 D57 2.90181 -0.00005 0.00000 0.00358 0.00344 2.90524 D58 -2.90825 -0.00001 0.00000 0.00326 0.00346 -2.90479 D59 -0.00209 0.00001 0.00000 0.00018 0.00021 -0.00188 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.098452 0.001800 NO RMS Displacement 0.025107 0.001200 NO Predicted change in Energy=-6.118992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116138 -0.410939 0.021305 2 6 0 2.156897 -0.328863 0.067101 3 6 0 1.106150 2.343186 0.040850 4 6 0 -0.620032 0.879824 0.042081 5 1 0 -0.100921 -0.972876 -0.908387 6 1 0 -0.123007 -1.012114 0.923243 7 1 0 -1.016659 1.323001 -0.868549 8 1 0 -1.016356 1.290359 0.965915 9 1 0 0.636161 3.321978 0.114449 10 1 0 2.464934 -1.367020 0.161477 11 6 0 2.399447 0.558541 1.091176 12 1 0 2.808622 0.180731 2.026962 13 6 0 1.884710 1.873161 1.079288 14 1 0 1.921150 2.442473 2.006932 15 1 0 2.054585 0.018277 -0.953963 16 1 0 1.272157 2.002449 -0.975381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.274977 0.000000 3 C 3.013234 2.871342 0.000000 4 C 1.385789 3.028677 2.262993 0.000000 5 H 1.086430 2.542453 3.654359 2.146011 0.000000 6 H 1.083951 2.529381 3.680691 2.145439 1.832183 7 H 2.146934 3.698047 2.524698 1.087643 2.472087 8 H 2.144085 3.674137 2.543467 1.085855 3.077867 9 H 3.809108 3.955189 1.088274 2.747249 4.476076 10 H 2.756025 1.086998 3.953034 3.818321 2.807769 11 C 2.900463 1.376607 2.441467 3.212643 3.548990 12 H 3.595408 2.127320 3.394005 4.022953 4.290982 13 C 3.215561 2.438753 1.380375 2.887257 3.999189 14 H 4.029295 3.390992 2.130625 3.572131 4.924679 15 H 2.418142 1.083303 2.700812 2.981265 2.372902 16 H 2.957226 2.702693 1.084613 2.424024 3.277558 6 7 8 9 10 6 H 0.000000 7 H 3.076019 0.000000 8 H 2.470076 1.834755 0.000000 9 H 4.473795 2.773808 2.753776 0.000000 10 H 2.720971 4.518701 4.452883 5.033223 0.000000 11 C 2.976227 4.011820 3.495562 3.420490 2.139256 12 H 3.351943 4.931688 4.121596 4.271385 2.448202 13 C 3.518535 3.537610 2.961199 2.142163 3.417281 14 H 4.157780 4.260555 3.322654 2.450759 4.267745 15 H 3.054097 3.337984 3.838594 3.750717 1.825278 16 H 3.826074 2.389924 3.084314 1.825754 3.750798 11 12 13 14 15 11 C 0.000000 12 H 1.088972 0.000000 13 C 1.411849 2.148492 0.000000 14 H 2.148622 2.429709 1.089021 0.000000 15 H 2.143225 3.079104 2.757456 3.829025 0.000000 16 H 2.761578 3.833203 2.147930 3.083668 2.132977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567484 -0.713059 -0.215112 2 6 0 -0.474736 -1.432936 0.482482 3 6 0 -0.419370 1.437840 0.495961 4 6 0 1.579487 0.672474 -0.238835 5 1 0 2.058409 -1.246433 0.594107 6 1 0 1.460924 -1.271964 -1.137728 7 1 0 2.095889 1.224841 0.542949 8 1 0 1.475567 1.197643 -1.183546 9 1 0 -0.352850 2.519415 0.395408 10 1 0 -0.437046 -2.513017 0.365995 11 6 0 -1.331804 -0.684934 -0.292744 12 1 0 -1.889372 -1.180434 -1.086128 13 6 0 -1.306870 0.726681 -0.286364 14 1 0 -1.844956 1.248849 -1.076156 15 1 0 -0.147703 -1.073897 1.450824 16 1 0 -0.104011 1.058604 1.461939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3430432 3.4695182 2.2607041 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1623003859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543813723 A.U. after 11 cycles Convg = 0.9370D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715403 -0.000341448 0.000095440 2 6 -0.000471352 -0.003190534 -0.003587306 3 6 -0.001131845 0.001743274 -0.001510711 4 6 -0.001062309 0.000165569 0.000064400 5 1 0.000065835 0.000010912 0.000064290 6 1 -0.000129356 -0.000021326 0.000072252 7 1 0.000545289 -0.000224773 0.000751981 8 1 0.000410685 -0.000123684 -0.001028458 9 1 -0.000001104 -0.000610318 0.000000491 10 1 0.000073006 -0.000257493 -0.000124461 11 6 -0.000234859 0.006273779 0.003731396 12 1 -0.000125335 0.000011786 0.000173410 13 6 0.002744099 -0.003561600 0.001497983 14 1 0.000026431 0.000040592 -0.000047235 15 1 0.000030890 0.000125737 -0.000500210 16 1 -0.000024675 -0.000040473 0.000346738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006273779 RMS 0.001517631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005095208 RMS 0.000598463 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 15 16 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03088 -0.00567 0.00120 0.00594 0.00899 Eigenvalues --- 0.00961 0.01058 0.01205 0.01370 0.01658 Eigenvalues --- 0.01819 0.02022 0.02402 0.02486 0.03185 Eigenvalues --- 0.03303 0.03472 0.03860 0.04009 0.05579 Eigenvalues --- 0.06344 0.06958 0.07506 0.09318 0.09631 Eigenvalues --- 0.10005 0.11130 0.14577 0.20087 0.22754 Eigenvalues --- 0.24086 0.24536 0.24844 0.27667 0.28949 Eigenvalues --- 0.29226 0.29279 0.29900 0.37801 0.39964 Eigenvalues --- 0.40142 0.41610 Eigenvectors required to have negative eigenvalues: R1 R11 R5 R17 R7 1 0.46740 0.40023 0.28307 0.23748 0.23208 R6 D44 D55 D54 R20 1 0.19520 -0.18541 0.17516 0.15553 0.15404 RFO step: Lambda0=2.050686352D-05 Lambda=-5.75556263D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.02727371 RMS(Int)= 0.00047036 Iteration 2 RMS(Cart)= 0.00035341 RMS(Int)= 0.00027153 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29908 0.00026 0.00000 -0.05948 -0.05935 4.23974 R2 2.61876 0.00014 0.00000 -0.00538 -0.00529 2.61347 R3 2.05306 -0.00006 0.00000 0.00072 0.00072 2.05377 R4 2.04837 0.00007 0.00000 0.00048 0.00048 2.04885 R5 5.20813 0.00011 0.00000 -0.10030 -0.10010 5.10803 R6 4.56963 0.00030 0.00000 -0.10213 -0.10218 4.46745 R7 5.72337 0.00002 0.00000 -0.04827 -0.04882 5.67455 R8 2.05413 0.00021 0.00000 -0.00187 -0.00193 2.05220 R9 2.60141 0.00510 0.00000 0.03939 0.03965 2.64106 R10 2.04715 0.00026 0.00000 -0.00030 -0.00064 2.04651 R11 4.27644 0.00054 0.00000 0.13250 0.13268 4.40911 R12 2.05654 -0.00051 0.00000 -0.00427 -0.00430 2.05224 R13 2.60853 0.00237 0.00000 0.01815 0.01821 2.62674 R14 2.04962 0.00001 0.00000 0.00260 0.00222 2.05184 R15 2.05535 -0.00092 0.00000 -0.00458 -0.00458 2.05077 R16 2.05197 -0.00107 0.00000 -0.00479 -0.00479 2.04717 R17 5.19155 -0.00010 0.00000 0.15456 0.15456 5.34611 R18 4.58074 -0.00013 0.00000 0.07831 0.07846 4.65920 R19 2.05786 0.00010 0.00000 0.00027 0.00027 2.05813 R20 2.66801 -0.00310 0.00000 -0.03153 -0.03123 2.63678 R21 2.05795 -0.00002 0.00000 0.00086 0.00086 2.05881 A1 1.59269 -0.00001 0.00000 0.02122 0.02106 1.61375 A2 1.58039 0.00014 0.00000 0.00223 0.00270 1.58308 A3 2.09403 0.00011 0.00000 -0.00248 -0.00258 2.09145 A4 2.09648 -0.00006 0.00000 -0.00774 -0.00777 2.08871 A5 2.29547 -0.00012 0.00000 0.01334 0.01253 2.30800 A6 1.73872 -0.00016 0.00000 0.01605 0.01589 1.75461 A7 2.01005 -0.00003 0.00000 -0.00179 -0.00206 2.00799 A8 1.42121 -0.00006 0.00000 0.02594 0.02613 1.44734 A9 1.30167 -0.00001 0.00000 0.00303 0.00295 1.30461 A10 1.33997 0.00012 0.00000 -0.01377 -0.01360 1.32637 A11 2.02608 0.00017 0.00000 0.00755 0.00772 2.03380 A12 0.70962 0.00006 0.00000 0.01628 0.01646 0.72608 A13 1.78675 0.00004 0.00000 0.04144 0.04124 1.82799 A14 2.26750 -0.00011 0.00000 -0.02688 -0.02699 2.24052 A15 1.48111 -0.00005 0.00000 0.02364 0.02369 1.50480 A16 1.34666 -0.00002 0.00000 -0.00751 -0.00751 1.33915 A17 2.09572 0.00018 0.00000 -0.00051 -0.00021 2.09551 A18 1.99835 -0.00002 0.00000 0.00543 0.00509 2.00344 A19 2.10743 -0.00013 0.00000 -0.00181 -0.00174 2.10569 A20 1.78199 0.00028 0.00000 -0.01664 -0.01662 1.76538 A21 2.09319 0.00004 0.00000 -0.00250 -0.00208 2.09111 A22 1.99546 0.00008 0.00000 0.00816 0.00790 2.00337 A23 2.10779 -0.00005 0.00000 0.00228 0.00195 2.10975 A24 1.90174 0.00018 0.00000 -0.00667 -0.00716 1.89458 A25 2.09390 -0.00011 0.00000 0.01728 0.01701 2.11091 A26 2.09165 0.00014 0.00000 0.00350 0.00289 2.09454 A27 2.29444 0.00012 0.00000 -0.02165 -0.02182 2.27262 A28 1.71251 0.00006 0.00000 -0.01096 -0.01095 1.70156 A29 1.11373 0.00006 0.00000 0.00142 0.00121 1.11495 A30 2.09888 -0.00015 0.00000 0.00651 0.00599 2.10488 A31 2.06975 0.00011 0.00000 -0.03407 -0.03394 2.03581 A32 1.50605 0.00000 0.00000 -0.01436 -0.01414 1.49191 A33 1.01523 -0.00010 0.00000 0.00536 0.00527 1.02050 A34 1.58502 -0.00004 0.00000 -0.04017 -0.03985 1.54517 A35 1.60519 -0.00017 0.00000 -0.01162 -0.01120 1.59399 A36 2.00995 -0.00003 0.00000 0.00461 0.00364 2.01359 A37 1.39650 -0.00006 0.00000 -0.03715 -0.03706 1.35944 A38 1.31245 0.00003 0.00000 -0.02399 -0.02384 1.28861 A39 1.37800 -0.00007 0.00000 0.00457 0.00457 1.38257 A40 2.05661 -0.00015 0.00000 -0.01754 -0.01742 2.03918 A41 0.71122 -0.00006 0.00000 -0.01870 -0.01856 0.69266 A42 2.07353 0.00024 0.00000 -0.00337 -0.00343 2.07010 A43 2.12909 -0.00030 0.00000 -0.00154 -0.00129 2.12779 A44 2.05700 0.00005 0.00000 0.00493 0.00474 2.06174 A45 2.12825 0.00011 0.00000 0.00854 0.00854 2.13678 A46 2.07336 -0.00010 0.00000 -0.00579 -0.00592 2.06744 A47 2.05714 -0.00003 0.00000 0.00086 0.00084 2.05798 D1 2.97398 -0.00008 0.00000 -0.03713 -0.03723 2.93675 D2 -1.29879 -0.00011 0.00000 -0.03841 -0.03860 -1.33739 D3 -1.76856 -0.00002 0.00000 0.00944 0.00959 -1.75896 D4 0.01944 0.00000 0.00000 -0.03693 -0.03708 -0.01764 D5 2.70246 0.00000 0.00000 0.02679 0.02702 2.72949 D6 -1.79619 0.00012 0.00000 0.02058 0.02007 -1.77612 D7 -1.33402 -0.00007 0.00000 -0.00343 -0.00316 -1.33718 D8 1.81888 -0.00006 0.00000 0.04053 0.04053 1.85941 D9 -2.67630 -0.00004 0.00000 -0.00584 -0.00614 -2.68244 D10 0.00672 -0.00004 0.00000 0.05789 0.05796 0.06468 D11 1.79125 0.00008 0.00000 0.05167 0.05100 1.84225 D12 2.25342 -0.00011 0.00000 0.02766 0.02777 2.28120 D13 0.08703 -0.00009 0.00000 0.05942 0.05997 0.14700 D14 1.87503 -0.00007 0.00000 0.01305 0.01330 1.88832 D15 -1.72514 -0.00007 0.00000 0.07678 0.07740 -1.64774 D16 0.05939 0.00005 0.00000 0.07056 0.07044 0.12984 D17 0.52157 -0.00013 0.00000 0.04655 0.04721 0.56878 D18 -0.41297 -0.00011 0.00000 0.02170 0.02159 -0.39138 D19 1.37503 -0.00009 0.00000 -0.02467 -0.02508 1.34995 D20 -2.22514 -0.00010 0.00000 0.03906 0.03902 -2.18612 D21 -0.44061 0.00003 0.00000 0.03284 0.03206 -0.40854 D22 0.02157 -0.00016 0.00000 0.00883 0.00883 0.03040 D23 3.03977 -0.00010 0.00000 -0.00549 -0.00541 3.03436 D24 -1.94450 0.00000 0.00000 -0.06262 -0.06256 -2.00706 D25 1.69525 0.00015 0.00000 -0.01279 -0.01286 1.68239 D26 3.00923 0.00004 0.00000 -0.00868 -0.00838 3.00085 D27 -2.72543 -0.00013 0.00000 -0.01594 -0.01582 -2.74125 D28 0.84924 -0.00026 0.00000 -0.01449 -0.01433 0.83491 D29 2.14815 -0.00016 0.00000 -0.07161 -0.07147 2.07668 D30 -0.49528 -0.00001 0.00000 -0.02178 -0.02178 -0.51706 D31 0.81870 -0.00012 0.00000 -0.01767 -0.01729 0.80141 D32 1.36723 -0.00029 0.00000 -0.02493 -0.02474 1.34249 D33 -1.30031 -0.00014 0.00000 -0.00667 -0.00657 -1.30688 D34 -0.00139 -0.00005 0.00000 -0.06380 -0.06372 -0.06511 D35 -2.64482 0.00010 0.00000 -0.01397 -0.01402 -2.65885 D36 -1.33084 -0.00001 0.00000 -0.00986 -0.00954 -1.34038 D37 -0.78232 -0.00018 0.00000 -0.01712 -0.01698 -0.79930 D38 1.90031 -0.00007 0.00000 0.00681 0.00714 1.90745 D39 -1.00467 -0.00005 0.00000 0.00607 0.00644 -0.99824 D40 2.22808 -0.00007 0.00000 -0.00607 -0.00593 2.22216 D41 -0.67690 -0.00006 0.00000 -0.00680 -0.00663 -0.68353 D42 -0.10759 0.00001 0.00000 0.01037 0.01041 -0.09718 D43 -3.01258 0.00003 0.00000 0.00964 0.00971 -3.00287 D44 -2.80282 -0.00009 0.00000 0.00097 0.00097 -2.80185 D45 0.57538 -0.00007 0.00000 0.00023 0.00027 0.57565 D46 -0.89410 -0.00017 0.00000 -0.01991 -0.01952 -0.91362 D47 -0.86858 -0.00024 0.00000 0.01006 0.01000 -0.85858 D48 -3.02724 -0.00008 0.00000 -0.02038 -0.02049 -3.04774 D49 1.24513 -0.00004 0.00000 -0.02283 -0.02289 1.22224 D50 1.01907 -0.00023 0.00000 -0.01970 -0.01955 0.99952 D51 -1.88170 -0.00011 0.00000 -0.03723 -0.03702 -1.91872 D52 3.02440 -0.00022 0.00000 -0.00648 -0.00643 3.01797 D53 0.12363 -0.00011 0.00000 -0.02402 -0.02389 0.09973 D54 -0.57714 -0.00001 0.00000 0.01545 0.01549 -0.56165 D55 2.80527 0.00011 0.00000 -0.00209 -0.00198 2.80329 D56 0.00233 0.00013 0.00000 -0.01752 -0.01729 -0.01496 D57 2.90524 0.00000 0.00000 -0.00104 -0.00082 2.90443 D58 -2.90479 0.00012 0.00000 -0.01719 -0.01694 -2.92173 D59 -0.00188 -0.00001 0.00000 -0.00070 -0.00046 -0.00235 Item Value Threshold Converged? Maximum Force 0.005095 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.096234 0.001800 NO RMS Displacement 0.027218 0.001200 NO Predicted change in Energy=-7.464855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111374 -0.435232 -0.005511 2 6 0 2.127922 -0.328251 0.082382 3 6 0 1.126356 2.371193 0.036609 4 6 0 -0.636784 0.843086 0.044556 5 1 0 -0.095282 -0.976613 -0.947743 6 1 0 -0.129779 -1.058244 0.881628 7 1 0 -1.020820 1.324002 -0.849279 8 1 0 -1.009321 1.239434 0.981414 9 1 0 0.667610 3.352519 0.113718 10 1 0 2.417584 -1.369294 0.190428 11 6 0 2.400356 0.584096 1.105441 12 1 0 2.820490 0.211190 2.038498 13 6 0 1.905178 1.888385 1.081819 14 1 0 1.960609 2.471692 2.000318 15 1 0 2.014143 0.007540 -0.940904 16 1 0 1.274811 2.016667 -0.978876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243573 0.000000 3 C 3.067535 2.879623 0.000000 4 C 1.382989 3.002842 2.333203 0.000000 5 H 1.086809 2.534594 3.697182 2.142239 0.000000 6 H 1.084204 2.503777 3.748729 2.138411 1.831516 7 H 2.152658 3.675936 2.547895 1.085221 2.481763 8 H 2.141223 3.620524 2.595120 1.083318 3.077009 9 H 3.868861 3.959995 1.086000 2.829041 4.522177 10 H 2.703052 1.085977 3.960072 3.774263 2.786418 11 C 2.929510 1.397586 2.441146 3.227502 3.588814 12 H 3.632033 2.144071 3.397538 4.040772 4.339383 13 C 3.263122 2.441714 1.390011 2.937709 4.040938 14 H 4.094713 3.397964 2.135938 3.636455 4.980819 15 H 2.364071 1.082966 2.707499 2.949014 2.327719 16 H 2.980060 2.711588 1.085789 2.465542 3.292089 6 7 8 9 10 6 H 0.000000 7 H 3.076538 0.000000 8 H 2.462291 1.832681 0.000000 9 H 4.547564 2.809455 2.833746 0.000000 10 H 2.657737 4.489705 4.378903 5.036249 0.000000 11 C 3.024723 4.009094 3.474298 3.413223 2.157145 12 H 3.413781 4.932876 4.103921 4.267038 2.464879 13 C 3.586607 3.550934 2.987561 2.147669 3.416081 14 H 4.252251 4.280924 3.372996 2.450910 4.270562 15 H 3.008973 3.309451 3.788694 3.756896 1.827114 16 H 3.858682 2.401354 3.108711 1.829469 3.760044 11 12 13 14 15 11 C 0.000000 12 H 1.089113 0.000000 13 C 1.395324 2.136823 0.000000 14 H 2.134761 2.418827 1.089477 0.000000 15 H 2.160811 3.093300 2.764211 3.837408 0.000000 16 H 2.768301 3.841018 2.158769 3.090787 2.141179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656315 -0.549275 -0.190108 2 6 0 -0.281878 -1.461003 0.477560 3 6 0 -0.611151 1.399677 0.495424 4 6 0 1.518139 0.824713 -0.265743 5 1 0 2.203979 -0.992830 0.637223 6 1 0 1.637486 -1.141421 -1.098132 7 1 0 1.935754 1.470570 0.499876 8 1 0 1.331856 1.298692 -1.221892 9 1 0 -0.684508 2.477332 0.382851 10 1 0 -0.105777 -2.525472 0.354107 11 6 0 -1.259043 -0.819521 -0.288533 12 1 0 -1.767300 -1.387075 -1.066815 13 6 0 -1.408267 0.567786 -0.282198 14 1 0 -2.025484 1.017920 -1.058975 15 1 0 0.019049 -1.059284 1.437185 16 1 0 -0.229751 1.067306 1.456154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3607323 3.3955313 2.2293204 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3653691786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543136114 A.U. after 13 cycles Convg = 0.9919D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054621 -0.000626088 0.001767123 2 6 0.001669845 0.007171377 0.007539505 3 6 0.004084155 -0.003203100 0.004481525 4 6 0.000790761 0.002623067 -0.000029040 5 1 0.000630146 0.000128954 0.000110513 6 1 -0.000181764 -0.000135957 0.000073209 7 1 -0.000395051 -0.000567991 -0.000561323 8 1 -0.000242534 0.000670058 0.000300098 9 1 -0.000796297 0.000487784 -0.000094576 10 1 0.001340601 -0.000370165 -0.000145367 11 6 0.000515631 -0.016784194 -0.008676025 12 1 -0.000349647 -0.000448290 -0.000237127 13 6 -0.007335892 0.010453497 -0.005647412 14 1 -0.000307380 0.000190501 -0.000243492 15 1 0.002174125 0.000352310 -0.000137823 16 1 -0.000542078 0.000058238 0.001500212 ------------------------------------------------------------------- Cartesian Forces: Max 0.016784194 RMS 0.003913517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012187686 RMS 0.001590190 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 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03279 -0.00120 0.00098 0.00622 0.00913 Eigenvalues --- 0.00962 0.01089 0.01236 0.01380 0.01669 Eigenvalues --- 0.01817 0.02029 0.02396 0.02487 0.03176 Eigenvalues --- 0.03309 0.03482 0.03874 0.04043 0.05556 Eigenvalues --- 0.06321 0.06932 0.07498 0.09360 0.09662 Eigenvalues --- 0.10012 0.11089 0.14563 0.21454 0.22754 Eigenvalues --- 0.24081 0.24525 0.25262 0.27582 0.28880 Eigenvalues --- 0.29215 0.29262 0.29909 0.38033 0.39990 Eigenvalues --- 0.40153 0.41639 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R7 1 0.47533 0.39093 0.33723 0.18498 0.18062 D44 D55 D34 R18 D54 1 -0.17217 0.16808 -0.16600 0.16360 0.16357 RFO step: Lambda0=2.327528814D-04 Lambda=-1.54024036D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02237170 RMS(Int)= 0.00043679 Iteration 2 RMS(Cart)= 0.00029243 RMS(Int)= 0.00029472 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00029472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23974 -0.00051 0.00000 0.10958 0.10972 4.34946 R2 2.61347 0.00105 0.00000 0.00076 0.00087 2.61434 R3 2.05377 -0.00015 0.00000 -0.00079 -0.00079 2.05298 R4 2.04885 0.00014 0.00000 -0.00070 -0.00070 2.04815 R5 5.10803 0.00065 0.00000 0.13863 0.13889 5.24692 R6 4.46745 0.00120 0.00000 0.09796 0.09810 4.56554 R7 5.67455 0.00093 0.00000 0.06904 0.06853 5.74307 R8 2.05220 0.00031 0.00000 0.00075 0.00054 2.05274 R9 2.64106 -0.01219 0.00000 -0.00621 -0.00597 2.63509 R10 2.04651 -0.00035 0.00000 0.00483 0.00416 2.05067 R11 4.40911 -0.00121 0.00000 -0.10399 -0.10384 4.30528 R12 2.05224 0.00094 0.00000 -0.00035 -0.00030 2.05195 R13 2.62674 -0.00764 0.00000 0.00160 0.00170 2.62844 R14 2.05184 -0.00129 0.00000 -0.00014 -0.00047 2.05137 R15 2.05077 0.00035 0.00000 0.00203 0.00203 2.05280 R16 2.04717 0.00059 0.00000 0.00180 0.00180 2.04897 R17 5.34611 -0.00041 0.00000 -0.14065 -0.14074 5.20538 R18 4.65920 -0.00031 0.00000 -0.05561 -0.05551 4.60369 R19 2.05813 -0.00019 0.00000 0.00039 0.00039 2.05852 R20 2.63678 0.00970 0.00000 0.00044 0.00077 2.63755 R21 2.05881 -0.00012 0.00000 -0.00033 -0.00033 2.05849 A1 1.61375 -0.00035 0.00000 -0.01846 -0.01854 1.59521 A2 1.58308 -0.00001 0.00000 -0.00575 -0.00530 1.57778 A3 2.09145 -0.00011 0.00000 0.00639 0.00601 2.09746 A4 2.08871 0.00009 0.00000 0.00760 0.00742 2.09612 A5 2.30800 0.00031 0.00000 -0.02752 -0.02790 2.28010 A6 1.75461 0.00033 0.00000 -0.02277 -0.02287 1.73174 A7 2.00799 0.00001 0.00000 0.00486 0.00447 2.01246 A8 1.44734 -0.00029 0.00000 -0.02061 -0.02054 1.42680 A9 1.30461 -0.00025 0.00000 -0.00302 -0.00319 1.30142 A10 1.32637 0.00000 0.00000 0.01174 0.01178 1.33816 A11 2.03380 -0.00017 0.00000 -0.01139 -0.01117 2.02263 A12 0.72608 -0.00018 0.00000 -0.01958 -0.01933 0.70675 A13 1.82799 -0.00081 0.00000 -0.03245 -0.03251 1.79548 A14 2.24052 0.00062 0.00000 0.02195 0.02184 2.26236 A15 1.50480 -0.00069 0.00000 -0.01995 -0.01993 1.48487 A16 1.33915 0.00077 0.00000 -0.01215 -0.01206 1.32708 A17 2.09551 -0.00015 0.00000 0.00492 0.00521 2.10072 A18 2.00344 -0.00017 0.00000 -0.00117 -0.00117 2.00227 A19 2.10569 0.00009 0.00000 0.00120 0.00082 2.10650 A20 1.76538 -0.00100 0.00000 0.02221 0.02229 1.78766 A21 2.09111 0.00044 0.00000 -0.00050 -0.00002 2.09109 A22 2.00337 -0.00002 0.00000 -0.00441 -0.00464 1.99872 A23 2.10975 -0.00030 0.00000 -0.00167 -0.00208 2.10767 A24 1.89458 -0.00015 0.00000 0.01594 0.01560 1.91018 A25 2.11091 0.00011 0.00000 -0.01340 -0.01355 2.09736 A26 2.09454 -0.00002 0.00000 -0.00335 -0.00421 2.09033 A27 2.27262 0.00004 0.00000 0.02906 0.02891 2.30153 A28 1.70156 0.00008 0.00000 0.01799 0.01808 1.71964 A29 1.11495 0.00025 0.00000 -0.00487 -0.00511 1.10984 A30 2.10488 0.00007 0.00000 -0.00854 -0.00883 2.09605 A31 2.03581 0.00018 0.00000 0.02897 0.02932 2.06513 A32 1.49191 0.00044 0.00000 0.00863 0.00869 1.50059 A33 1.02050 0.00033 0.00000 -0.00668 -0.00682 1.01368 A34 1.54517 -0.00002 0.00000 0.02454 0.02472 1.56988 A35 1.59399 0.00013 0.00000 0.01326 0.01367 1.60766 A36 2.01359 -0.00007 0.00000 -0.00367 -0.00431 2.00928 A37 1.35944 0.00000 0.00000 0.02325 0.02334 1.38278 A38 1.28861 0.00003 0.00000 0.01209 0.01214 1.30075 A39 1.38257 -0.00012 0.00000 -0.00182 -0.00175 1.38082 A40 2.03918 -0.00013 0.00000 0.01788 0.01799 2.05717 A41 0.69266 -0.00001 0.00000 0.01632 0.01635 0.70901 A42 2.07010 -0.00095 0.00000 -0.00057 -0.00064 2.06946 A43 2.12779 0.00094 0.00000 0.00184 0.00202 2.12982 A44 2.06174 0.00002 0.00000 -0.00109 -0.00120 2.06054 A45 2.13678 -0.00001 0.00000 -0.00499 -0.00502 2.13176 A46 2.06744 -0.00045 0.00000 0.00140 0.00130 2.06874 A47 2.05798 0.00047 0.00000 -0.00019 -0.00023 2.05775 D1 2.93675 0.00023 0.00000 0.02347 0.02352 2.96027 D2 -1.33739 0.00022 0.00000 0.02741 0.02728 -1.31011 D3 -1.75896 0.00020 0.00000 0.00255 0.00270 -1.75626 D4 -0.01764 0.00012 0.00000 0.03784 0.03773 0.02009 D5 2.72949 0.00014 0.00000 -0.02307 -0.02289 2.70659 D6 -1.77612 -0.00002 0.00000 -0.00683 -0.00736 -1.78348 D7 -1.33718 0.00003 0.00000 0.01297 0.01328 -1.32391 D8 1.85941 0.00021 0.00000 -0.04309 -0.04309 1.81633 D9 -2.68244 0.00013 0.00000 -0.00780 -0.00806 -2.69050 D10 0.06468 0.00016 0.00000 -0.06871 -0.06868 -0.00400 D11 1.84225 -0.00001 0.00000 -0.05247 -0.05314 1.78911 D12 2.28120 0.00005 0.00000 -0.03267 -0.03251 2.24869 D13 0.14700 -0.00011 0.00000 -0.04917 -0.04834 0.09865 D14 1.88832 -0.00019 0.00000 -0.01388 -0.01332 1.87501 D15 -1.64774 -0.00016 0.00000 -0.07479 -0.07394 -1.72168 D16 0.12984 -0.00033 0.00000 -0.05855 -0.05840 0.07143 D17 0.56878 -0.00027 0.00000 -0.03874 -0.03777 0.53101 D18 -0.39138 0.00009 0.00000 -0.01295 -0.01332 -0.40471 D19 1.34995 0.00000 0.00000 0.02234 0.02170 1.37165 D20 -2.18612 0.00003 0.00000 -0.03857 -0.03892 -2.22503 D21 -0.40854 -0.00013 0.00000 -0.02233 -0.02338 -0.43192 D22 0.03040 -0.00008 0.00000 -0.00252 -0.00275 0.02765 D23 3.03436 0.00002 0.00000 0.00541 0.00561 3.03996 D24 -2.00706 0.00013 0.00000 0.04125 0.04144 -1.96562 D25 1.68239 -0.00020 0.00000 0.00931 0.00955 1.69194 D26 3.00085 -0.00013 0.00000 0.00577 0.00616 3.00701 D27 -2.74125 -0.00033 0.00000 0.01465 0.01486 -2.72639 D28 0.83491 0.00056 0.00000 0.00641 0.00648 0.84139 D29 2.07668 0.00067 0.00000 0.04225 0.04231 2.11899 D30 -0.51706 0.00035 0.00000 0.01031 0.01042 -0.50664 D31 0.80141 0.00041 0.00000 0.00677 0.00703 0.80844 D32 1.34249 0.00021 0.00000 0.01565 0.01573 1.35823 D33 -1.30688 0.00042 0.00000 -0.00408 -0.00412 -1.31100 D34 -0.06511 0.00054 0.00000 0.03175 0.03171 -0.03340 D35 -2.65885 0.00021 0.00000 -0.00019 -0.00018 -2.65903 D36 -1.34038 0.00028 0.00000 -0.00372 -0.00357 -1.34395 D37 -0.79930 0.00008 0.00000 0.00516 0.00513 -0.79416 D38 1.90745 -0.00027 0.00000 0.00060 0.00070 1.90815 D39 -0.99824 -0.00031 0.00000 -0.00012 -0.00006 -0.99830 D40 2.22216 -0.00009 0.00000 0.00849 0.00852 2.23068 D41 -0.68353 -0.00013 0.00000 0.00777 0.00777 -0.67576 D42 -0.09718 -0.00029 0.00000 -0.00637 -0.00635 -0.10353 D43 -3.00287 -0.00033 0.00000 -0.00709 -0.00710 -3.00997 D44 -2.80185 0.00036 0.00000 -0.01914 -0.01912 -2.82097 D45 0.57565 0.00032 0.00000 -0.01985 -0.01987 0.55577 D46 -0.91362 0.00048 0.00000 0.01567 0.01610 -0.89752 D47 -0.85858 0.00040 0.00000 -0.00564 -0.00589 -0.86448 D48 -3.04774 0.00040 0.00000 0.01777 0.01769 -3.03005 D49 1.22224 0.00048 0.00000 0.02134 0.02134 1.24358 D50 0.99952 0.00043 0.00000 0.01475 0.01492 1.01444 D51 -1.91872 0.00029 0.00000 0.03462 0.03473 -1.88399 D52 3.01797 0.00002 0.00000 -0.00300 -0.00282 3.01515 D53 0.09973 -0.00012 0.00000 0.01687 0.01699 0.11672 D54 -0.56165 0.00035 0.00000 -0.02138 -0.02131 -0.58296 D55 2.80329 0.00021 0.00000 -0.00151 -0.00150 2.80179 D56 -0.01496 0.00002 0.00000 0.01695 0.01703 0.00207 D57 2.90443 0.00005 0.00000 -0.00262 -0.00247 2.90196 D58 -2.92173 0.00011 0.00000 0.01617 0.01621 -2.90552 D59 -0.00235 0.00014 0.00000 -0.00340 -0.00329 -0.00564 Item Value Threshold Converged? Maximum Force 0.012188 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.098652 0.001800 NO RMS Displacement 0.022427 0.001200 NO Predicted change in Energy=-5.711551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135459 -0.420588 0.010625 2 6 0 2.163599 -0.330130 0.071166 3 6 0 1.110579 2.345174 0.040530 4 6 0 -0.627404 0.872130 0.039063 5 1 0 -0.115554 -0.976892 -0.922311 6 1 0 -0.142950 -1.024917 0.910306 7 1 0 -1.013050 1.329572 -0.867611 8 1 0 -1.023768 1.277059 0.963492 9 1 0 0.635917 3.318604 0.119188 10 1 0 2.469788 -1.367917 0.167134 11 6 0 2.411832 0.576140 1.101450 12 1 0 2.827198 0.201370 2.036136 13 6 0 1.900692 1.874794 1.084128 14 1 0 1.937178 2.449322 2.008881 15 1 0 2.038203 0.013420 -0.950519 16 1 0 1.274900 2.005027 -0.977160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301633 0.000000 3 C 3.033636 2.875246 0.000000 4 C 1.383451 3.039104 2.278255 0.000000 5 H 1.086389 2.569015 3.669686 2.145953 0.000000 6 H 1.083834 2.550893 3.699374 2.143023 1.833451 7 H 2.145816 3.704998 2.523087 1.086294 2.475534 8 H 2.139872 3.679485 2.558938 1.084270 3.075939 9 H 3.819471 3.955929 1.085843 2.754566 4.483382 10 H 2.776552 1.086262 3.956075 3.824501 2.832629 11 C 2.944836 1.394428 2.438912 3.233146 3.590989 12 H 3.642371 2.141019 3.394867 4.046294 4.335955 13 C 3.250707 2.440676 1.390910 2.913548 4.027798 14 H 4.065124 3.395785 2.137409 3.597888 4.954245 15 H 2.415982 1.085169 2.698100 2.970204 2.370692 16 H 2.974633 2.709563 1.085538 2.436170 3.290625 6 7 8 9 10 6 H 0.000000 7 H 3.075985 0.000000 8 H 2.465312 1.831887 0.000000 9 H 4.483155 2.765702 2.763206 0.000000 10 H 2.737947 4.525186 4.453652 5.032779 0.000000 11 C 3.021065 4.021776 3.509084 3.411718 2.157699 12 H 3.404858 4.944906 4.139760 4.265390 2.466490 13 C 3.551762 3.549147 2.987357 2.148337 3.417590 14 H 4.195729 4.269882 3.351752 2.453543 4.271653 15 H 3.049302 3.324044 3.825687 3.746321 1.828526 16 H 3.841014 2.388086 3.095148 1.826406 3.756850 11 12 13 14 15 11 C 0.000000 12 H 1.089320 0.000000 13 C 1.395731 2.136605 0.000000 14 H 2.134839 2.417885 1.089304 0.000000 15 H 2.160285 3.094826 2.761053 3.834303 0.000000 16 H 2.766759 3.839630 2.158120 3.090704 2.133036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603649 -0.690066 -0.213915 2 6 0 -0.456809 -1.443304 0.482261 3 6 0 -0.444316 1.431875 0.497531 4 6 0 1.580023 0.692905 -0.241675 5 1 0 2.099004 -1.211523 0.600300 6 1 0 1.507191 -1.253918 -1.134492 7 1 0 2.072754 1.263153 0.540672 8 1 0 1.468433 1.210511 -1.187864 9 1 0 -0.390802 2.510981 0.389263 10 1 0 -0.401298 -2.521725 0.364404 11 6 0 -1.340093 -0.693966 -0.294098 12 1 0 -1.896821 -1.198159 -1.083061 13 6 0 -1.333199 0.701715 -0.284379 14 1 0 -1.881250 1.219643 -1.070492 15 1 0 -0.112681 -1.073420 1.442653 16 1 0 -0.120062 1.059493 1.464270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3513831 3.4020547 2.2338330 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3851357838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543513797 A.U. after 12 cycles Convg = 0.9524D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848024 -0.000252786 0.000837906 2 6 0.000781244 0.006772033 0.005812610 3 6 0.003784029 -0.002361344 0.004197584 4 6 -0.000774350 0.000880992 -0.000082826 5 1 0.000569804 0.000111309 0.000052507 6 1 -0.000027316 -0.000194743 0.000105017 7 1 0.000056332 -0.000148451 -0.000066397 8 1 0.000412151 0.000603272 0.000049586 9 1 -0.000395702 0.000889275 0.000013087 10 1 0.000615561 -0.000247193 0.000327160 11 6 0.000857163 -0.015869420 -0.007955884 12 1 0.000061723 -0.000306482 -0.000378942 13 6 -0.007688239 0.009957156 -0.005031148 14 1 -0.000102790 0.000362932 -0.000310191 15 1 0.001140506 -0.000275851 0.001197462 16 1 -0.000138141 0.000079301 0.001232468 ------------------------------------------------------------------- Cartesian Forces: Max 0.015869420 RMS 0.003615246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010989415 RMS 0.001485331 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 15 16 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05062 -0.00089 0.00101 0.00451 0.00841 Eigenvalues --- 0.00966 0.00982 0.01200 0.01347 0.01600 Eigenvalues --- 0.01821 0.02023 0.02391 0.02482 0.03189 Eigenvalues --- 0.03331 0.03465 0.03904 0.04034 0.05572 Eigenvalues --- 0.06349 0.06971 0.07507 0.09417 0.09639 Eigenvalues --- 0.10097 0.11156 0.14577 0.22753 0.23303 Eigenvalues --- 0.24134 0.24536 0.26917 0.28091 0.28976 Eigenvalues --- 0.29260 0.29842 0.30474 0.38776 0.40060 Eigenvalues --- 0.40253 0.41778 Eigenvectors required to have negative eigenvalues: R1 R11 R5 R17 D34 1 0.42794 0.38731 0.27342 0.23648 -0.22273 R7 R20 D44 R18 D45 1 0.19046 0.18842 -0.17846 0.16860 -0.16232 RFO step: Lambda0=2.080646466D-04 Lambda=-1.07088938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.03138659 RMS(Int)= 0.00094792 Iteration 2 RMS(Cart)= 0.00071203 RMS(Int)= 0.00063290 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00063289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34946 -0.00089 0.00000 -0.04729 -0.04746 4.30200 R2 2.61434 0.00095 0.00000 -0.00821 -0.00793 2.60641 R3 2.05298 -0.00009 0.00000 0.00087 0.00087 2.05384 R4 2.04815 0.00020 0.00000 0.00044 0.00044 2.04859 R5 5.24692 0.00012 0.00000 -0.10720 -0.10710 5.13982 R6 4.56554 0.00014 0.00000 0.10430 0.10372 4.66926 R7 5.74307 0.00059 0.00000 -0.02180 -0.02241 5.72066 R8 2.05274 0.00033 0.00000 -0.00228 -0.00201 2.05073 R9 2.63509 -0.01099 0.00000 -0.00935 -0.00951 2.62558 R10 2.05067 -0.00119 0.00000 0.00079 0.00306 2.05373 R11 4.30528 -0.00086 0.00000 0.12389 0.12357 4.42885 R12 2.05195 0.00075 0.00000 -0.00095 -0.00088 2.05107 R13 2.62844 -0.00719 0.00000 -0.01570 -0.01544 2.61300 R14 2.05137 -0.00100 0.00000 -0.00268 -0.00188 2.04949 R15 2.05280 -0.00003 0.00000 0.00521 0.00521 2.05801 R16 2.04897 0.00011 0.00000 0.00487 0.00487 2.05385 R17 5.20538 0.00020 0.00000 0.15740 0.15754 5.36291 R18 4.60369 -0.00007 0.00000 0.00704 0.00679 4.61048 R19 2.05852 -0.00020 0.00000 -0.00014 -0.00014 2.05838 R20 2.63755 0.00965 0.00000 0.00951 0.00961 2.64716 R21 2.05849 -0.00007 0.00000 -0.00007 -0.00007 2.05841 A1 1.59521 -0.00034 0.00000 -0.00911 -0.00875 1.58646 A2 1.57778 -0.00005 0.00000 0.02152 0.02132 1.59910 A3 2.09746 -0.00012 0.00000 -0.00226 -0.00229 2.09517 A4 2.09612 0.00010 0.00000 0.00094 0.00049 2.09662 A5 2.28010 0.00040 0.00000 0.02856 0.02789 2.30799 A6 1.73174 0.00041 0.00000 -0.00993 -0.00919 1.72254 A7 2.01246 0.00001 0.00000 -0.01042 -0.01039 2.00207 A8 1.42680 -0.00028 0.00000 -0.02974 -0.03001 1.39679 A9 1.30142 -0.00018 0.00000 0.01609 0.01704 1.31846 A10 1.33816 -0.00009 0.00000 0.02475 0.02523 1.36339 A11 2.02263 -0.00031 0.00000 0.02154 0.02014 2.04277 A12 0.70675 -0.00020 0.00000 0.00666 0.00604 0.71279 A13 1.79548 -0.00065 0.00000 -0.01200 -0.01255 1.78293 A14 2.26236 0.00052 0.00000 -0.03639 -0.03670 2.22566 A15 1.48487 -0.00056 0.00000 0.00983 0.00981 1.49468 A16 1.32708 0.00056 0.00000 0.04282 0.04367 1.37076 A17 2.10072 -0.00016 0.00000 0.00812 0.00790 2.10862 A18 2.00227 -0.00007 0.00000 -0.00585 -0.00509 1.99718 A19 2.10650 0.00008 0.00000 -0.01165 -0.01243 2.09407 A20 1.78766 -0.00095 0.00000 -0.02628 -0.02621 1.76145 A21 2.09109 0.00031 0.00000 0.00494 0.00420 2.09529 A22 1.99872 0.00019 0.00000 0.00374 0.00337 2.00209 A23 2.10767 -0.00046 0.00000 0.01473 0.01423 2.12190 A24 1.91018 -0.00007 0.00000 -0.02060 -0.02144 1.88874 A25 2.09736 0.00023 0.00000 -0.00804 -0.00820 2.08916 A26 2.09033 -0.00003 0.00000 0.01322 0.01289 2.10322 A27 2.30153 0.00002 0.00000 -0.03665 -0.03724 2.26429 A28 1.71964 0.00005 0.00000 -0.00407 -0.00402 1.71561 A29 1.10984 0.00039 0.00000 -0.00979 -0.01000 1.09983 A30 2.09605 0.00010 0.00000 -0.01076 -0.01081 2.08524 A31 2.06513 0.00008 0.00000 -0.00264 -0.00286 2.06228 A32 1.50059 0.00048 0.00000 -0.02486 -0.02479 1.47581 A33 1.01368 0.00035 0.00000 -0.00962 -0.00883 1.00485 A34 1.56988 -0.00019 0.00000 0.03923 0.03956 1.60945 A35 1.60766 -0.00002 0.00000 -0.04536 -0.04480 1.56286 A36 2.00928 -0.00009 0.00000 0.00727 0.00736 2.01664 A37 1.38278 -0.00015 0.00000 0.05113 0.05154 1.43432 A38 1.30075 -0.00002 0.00000 0.02763 0.02784 1.32859 A39 1.38082 -0.00017 0.00000 -0.03840 -0.03869 1.34214 A40 2.05717 -0.00022 0.00000 -0.05096 -0.05125 2.00592 A41 0.70901 -0.00002 0.00000 -0.01731 -0.01762 0.69138 A42 2.06946 -0.00082 0.00000 0.00749 0.00750 2.07696 A43 2.12982 0.00079 0.00000 -0.01028 -0.01073 2.11908 A44 2.06054 0.00005 0.00000 -0.00277 -0.00270 2.05784 A45 2.13176 -0.00002 0.00000 0.00511 0.00521 2.13697 A46 2.06874 -0.00044 0.00000 -0.00120 -0.00122 2.06752 A47 2.05775 0.00051 0.00000 -0.00351 -0.00360 2.05415 D1 2.96027 0.00016 0.00000 0.06145 0.06148 3.02175 D2 -1.31011 0.00016 0.00000 0.05151 0.05148 -1.25863 D3 -1.75626 0.00018 0.00000 -0.04152 -0.04126 -1.79752 D4 0.02009 0.00001 0.00000 -0.00999 -0.01005 0.01004 D5 2.70659 0.00026 0.00000 0.02289 0.02301 2.72960 D6 -1.78348 -0.00002 0.00000 -0.05197 -0.05113 -1.83462 D7 -1.32391 -0.00001 0.00000 -0.03950 -0.03972 -1.36363 D8 1.81633 0.00020 0.00000 -0.00787 -0.00762 1.80871 D9 -2.69050 0.00002 0.00000 0.02365 0.02359 -2.66692 D10 -0.00400 0.00028 0.00000 0.05654 0.05665 0.05265 D11 1.78911 0.00000 0.00000 -0.01833 -0.01749 1.77162 D12 2.24869 0.00001 0.00000 -0.00586 -0.00609 2.24260 D13 0.09865 -0.00004 0.00000 -0.06621 -0.06752 0.03113 D14 1.87501 -0.00022 0.00000 -0.03468 -0.03632 1.83869 D15 -1.72168 0.00004 0.00000 -0.00180 -0.00326 -1.72493 D16 0.07143 -0.00024 0.00000 -0.07666 -0.07740 -0.00596 D17 0.53101 -0.00023 0.00000 -0.06420 -0.06599 0.46502 D18 -0.40471 0.00019 0.00000 -0.02853 -0.02677 -0.43148 D19 1.37165 0.00002 0.00000 0.00300 0.00443 1.37608 D20 -2.22503 0.00027 0.00000 0.03588 0.03749 -2.18754 D21 -0.43192 -0.00001 0.00000 -0.03898 -0.03665 -0.46857 D22 0.02765 0.00001 0.00000 -0.02652 -0.02524 0.00241 D23 3.03996 -0.00004 0.00000 0.01974 0.01947 3.05943 D24 -1.96562 -0.00007 0.00000 0.07269 0.07238 -1.89325 D25 1.69194 -0.00023 0.00000 0.08353 0.08328 1.77521 D26 3.00701 -0.00017 0.00000 0.02540 0.02457 3.03158 D27 -2.72639 -0.00041 0.00000 0.01822 0.01757 -2.70882 D28 0.84139 0.00047 0.00000 0.01701 0.01719 0.85858 D29 2.11899 0.00044 0.00000 0.06996 0.07010 2.18909 D30 -0.50664 0.00028 0.00000 0.08080 0.08100 -0.42564 D31 0.80844 0.00034 0.00000 0.02267 0.02229 0.83073 D32 1.35823 0.00010 0.00000 0.01548 0.01529 1.37352 D33 -1.31100 0.00034 0.00000 0.04430 0.04392 -1.26708 D34 -0.03340 0.00031 0.00000 0.09725 0.09683 0.06343 D35 -2.65903 0.00015 0.00000 0.10809 0.10773 -2.55130 D36 -1.34395 0.00021 0.00000 0.04996 0.04902 -1.29493 D37 -0.79416 -0.00003 0.00000 0.04278 0.04202 -0.75214 D38 1.90815 -0.00008 0.00000 -0.07930 -0.07905 1.82910 D39 -0.99830 -0.00019 0.00000 -0.05148 -0.05108 -1.04937 D40 2.23068 0.00008 0.00000 -0.06095 -0.06135 2.16933 D41 -0.67576 -0.00003 0.00000 -0.03313 -0.03338 -0.70915 D42 -0.10353 -0.00008 0.00000 -0.02657 -0.02642 -0.12995 D43 -3.00997 -0.00019 0.00000 0.00125 0.00155 -3.00842 D44 -2.82097 0.00036 0.00000 0.00048 0.00029 -2.82068 D45 0.55577 0.00025 0.00000 0.02830 0.02826 0.58403 D46 -0.89752 0.00043 0.00000 0.02931 0.02856 -0.86896 D47 -0.86448 0.00037 0.00000 -0.00656 -0.00665 -0.87113 D48 -3.03005 0.00028 0.00000 0.02624 0.02611 -3.00394 D49 1.24358 0.00037 0.00000 0.01812 0.01900 1.26258 D50 1.01444 0.00029 0.00000 -0.00250 -0.00263 1.01180 D51 -1.88399 0.00000 0.00000 -0.00389 -0.00395 -1.88794 D52 3.01515 0.00016 0.00000 0.01404 0.01365 3.02880 D53 0.11672 -0.00013 0.00000 0.01265 0.01234 0.12906 D54 -0.58296 0.00031 0.00000 0.07383 0.07385 -0.50911 D55 2.80179 0.00002 0.00000 0.07243 0.07254 2.87434 D56 0.00207 -0.00008 0.00000 0.00468 0.00463 0.00670 D57 2.90196 0.00009 0.00000 0.00636 0.00624 2.90819 D58 -2.90552 -0.00007 0.00000 0.03103 0.03097 -2.87455 D59 -0.00564 0.00009 0.00000 0.03271 0.03258 0.02694 Item Value Threshold Converged? Maximum Force 0.010989 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.122624 0.001800 NO RMS Displacement 0.031468 0.001200 NO Predicted change in Energy=-4.684379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119158 -0.426137 0.037503 2 6 0 2.154387 -0.310245 0.047255 3 6 0 1.141342 2.371577 0.043044 4 6 0 -0.641496 0.850372 0.032441 5 1 0 -0.102466 -1.010892 -0.878478 6 1 0 -0.123906 -1.012377 0.949373 7 1 0 -1.044836 1.264682 -0.890435 8 1 0 -1.016440 1.296705 0.949744 9 1 0 0.689357 3.355380 0.119741 10 1 0 2.435560 -1.355934 0.118905 11 6 0 2.398133 0.565900 1.097676 12 1 0 2.763908 0.167864 2.043315 13 6 0 1.902428 1.876020 1.085704 14 1 0 1.932739 2.437300 2.018733 15 1 0 2.082663 0.067272 -0.969328 16 1 0 1.259484 2.004682 -0.970697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.276518 0.000000 3 C 3.068565 2.866783 0.000000 4 C 1.379253 3.027245 2.343648 0.000000 5 H 1.086848 2.537966 3.719860 2.141176 0.000000 6 H 1.084069 2.549005 3.724705 2.139742 1.827977 7 H 2.139350 3.687097 2.622207 1.089053 2.463015 8 H 2.146039 3.667550 2.575554 1.086848 3.082653 9 H 3.867859 3.948212 1.085377 2.837932 4.548380 10 H 2.719877 1.085200 3.946529 3.787286 2.748709 11 C 2.906004 1.389398 2.439721 3.233418 3.555904 12 H 3.562048 2.141112 3.389713 4.013254 4.259394 13 C 3.238127 2.433437 1.382739 2.938174 4.026397 14 H 4.041637 3.388932 2.129314 3.618064 4.942259 15 H 2.470866 1.086786 2.687155 3.006298 2.438335 16 H 2.970859 2.682529 1.084546 2.439763 3.310151 6 7 8 9 10 6 H 0.000000 7 H 3.068876 0.000000 8 H 2.475576 1.840676 0.000000 9 H 4.519623 2.898085 2.799427 0.000000 10 H 2.712669 4.472086 4.432053 5.024511 0.000000 11 C 2.978865 4.036696 3.495035 3.414304 2.157045 12 H 3.305926 4.931169 4.094046 4.261944 2.476515 13 C 3.530928 3.600725 2.978906 2.143160 3.415327 14 H 4.156152 4.324840 3.337867 2.448478 4.272096 15 H 3.117050 3.349816 3.846919 3.733501 1.826007 16 H 3.834459 2.421556 3.060907 1.827152 3.723456 11 12 13 14 15 11 C 0.000000 12 H 1.089246 0.000000 13 C 1.400814 2.139384 0.000000 14 H 2.137072 2.416979 1.089265 0.000000 15 H 2.149572 3.090345 2.743577 3.816808 0.000000 16 H 2.764919 3.836855 2.158406 3.094693 2.105038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625180 -0.604897 -0.219222 2 6 0 -0.362752 -1.444408 0.505953 3 6 0 -0.571204 1.414772 0.496967 4 6 0 1.561210 0.772800 -0.233351 5 1 0 2.152878 -1.116956 0.581134 6 1 0 1.557425 -1.162286 -1.146547 7 1 0 2.049395 1.343747 0.555147 8 1 0 1.393899 1.307818 -1.164481 9 1 0 -0.605462 2.494761 0.394530 10 1 0 -0.207957 -2.513985 0.407452 11 6 0 -1.274307 -0.779527 -0.304866 12 1 0 -1.744631 -1.320732 -1.124836 13 6 0 -1.372114 0.617861 -0.300180 14 1 0 -1.936217 1.088556 -1.104377 15 1 0 -0.111057 -1.041977 1.483605 16 1 0 -0.184348 1.061459 1.446573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3427271 3.3911636 2.2403330 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3875889034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543484669 A.U. after 13 cycles Convg = 0.5297D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763117 -0.001756324 -0.000358339 2 6 0.003396744 0.004966711 0.004633048 3 6 0.002749997 -0.000524303 0.001958276 4 6 -0.004101034 0.000779866 -0.000082571 5 1 0.000220228 0.000521285 -0.000285929 6 1 0.001725366 0.000398927 0.000686182 7 1 0.002439750 0.001350796 0.001635382 8 1 0.000398982 -0.000936327 -0.001886508 9 1 -0.001056071 0.000810336 0.000211160 10 1 0.001378386 -0.000844398 0.000890167 11 6 -0.000374681 -0.012888751 -0.006257671 12 1 0.000632991 -0.000371902 -0.000614403 13 6 -0.005272438 0.008324565 -0.002777557 14 1 0.000440028 0.000796175 -0.000475672 15 1 -0.001544447 -0.001182501 0.001574005 16 1 0.000729315 0.000555845 0.001150430 ------------------------------------------------------------------- Cartesian Forces: Max 0.012888751 RMS 0.003020768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008863567 RMS 0.001245205 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 14 15 16 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05273 0.00083 0.00297 0.00573 0.00845 Eigenvalues --- 0.00956 0.01044 0.01204 0.01397 0.01564 Eigenvalues --- 0.01817 0.02018 0.02400 0.02477 0.03181 Eigenvalues --- 0.03315 0.03425 0.03914 0.04048 0.05556 Eigenvalues --- 0.06329 0.06937 0.07507 0.09367 0.09625 Eigenvalues --- 0.09997 0.11115 0.14550 0.22754 0.23583 Eigenvalues --- 0.24293 0.24551 0.27087 0.27908 0.29115 Eigenvalues --- 0.29438 0.29877 0.30609 0.38956 0.40070 Eigenvalues --- 0.40293 0.41817 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R18 1 0.43522 0.40825 0.29874 0.23437 0.19186 R20 D34 R7 D44 D45 1 0.18910 -0.18829 0.18512 -0.18290 -0.15882 RFO step: Lambda0=4.115285184D-04 Lambda=-1.11730279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01874802 RMS(Int)= 0.00037779 Iteration 2 RMS(Cart)= 0.00028833 RMS(Int)= 0.00013197 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30200 0.00002 0.00000 -0.02514 -0.02513 4.27687 R2 2.60641 0.00160 0.00000 0.01265 0.01258 2.61899 R3 2.05384 -0.00004 0.00000 -0.00095 -0.00095 2.05290 R4 2.04859 0.00036 0.00000 0.00041 0.00041 2.04900 R5 5.13982 0.00094 0.00000 0.03672 0.03653 5.17635 R6 4.66926 -0.00108 0.00000 -0.08222 -0.08215 4.58711 R7 5.72066 0.00130 0.00000 -0.01479 -0.01473 5.70594 R8 2.05073 0.00067 0.00000 0.00384 0.00402 2.05475 R9 2.62558 -0.00832 0.00000 -0.01071 -0.01080 2.61479 R10 2.05373 -0.00122 0.00000 -0.00532 -0.00515 2.04858 R11 4.42885 0.00014 0.00000 -0.10298 -0.10309 4.32576 R12 2.05107 0.00076 0.00000 0.00345 0.00343 2.05450 R13 2.61300 -0.00420 0.00000 0.00101 0.00106 2.61405 R14 2.04949 -0.00090 0.00000 -0.00196 -0.00174 2.04775 R15 2.05801 -0.00177 0.00000 -0.00701 -0.00701 2.05100 R16 2.05385 -0.00211 0.00000 -0.00745 -0.00745 2.04640 R17 5.36291 0.00035 0.00000 -0.12128 -0.12128 5.24163 R18 4.61048 0.00045 0.00000 -0.01826 -0.01827 4.59221 R19 2.05838 -0.00018 0.00000 -0.00040 -0.00040 2.05798 R20 2.64716 0.00886 0.00000 0.01307 0.01304 2.66019 R21 2.05841 0.00001 0.00000 -0.00031 -0.00031 2.05811 A1 1.58646 -0.00010 0.00000 0.00125 0.00128 1.58774 A2 1.59910 -0.00033 0.00000 -0.00733 -0.00739 1.59171 A3 2.09517 -0.00034 0.00000 -0.00244 -0.00239 2.09279 A4 2.09662 0.00012 0.00000 -0.00132 -0.00140 2.09522 A5 2.30799 0.00011 0.00000 -0.00616 -0.00630 2.30168 A6 1.72254 0.00011 0.00000 0.00135 0.00151 1.72405 A7 2.00207 0.00039 0.00000 0.00719 0.00719 2.00926 A8 1.39679 0.00003 0.00000 0.00742 0.00739 1.40418 A9 1.31846 -0.00008 0.00000 -0.00779 -0.00777 1.31069 A10 1.36339 -0.00034 0.00000 -0.00514 -0.00501 1.35838 A11 2.04277 -0.00050 0.00000 -0.00168 -0.00183 2.04094 A12 0.71279 -0.00010 0.00000 0.00043 0.00021 0.71300 A13 1.78293 -0.00011 0.00000 0.00153 0.00156 1.78449 A14 2.22566 0.00049 0.00000 0.03767 0.03776 2.26342 A15 1.49468 -0.00017 0.00000 -0.00466 -0.00469 1.49000 A16 1.37076 -0.00041 0.00000 -0.02386 -0.02364 1.34711 A17 2.10862 -0.00021 0.00000 -0.01109 -0.01125 2.09736 A18 1.99718 0.00019 0.00000 0.00153 0.00194 1.99912 A19 2.09407 0.00007 0.00000 0.00713 0.00685 2.10092 A20 1.76145 -0.00056 0.00000 0.01596 0.01610 1.77755 A21 2.09529 0.00049 0.00000 0.00134 0.00123 2.09652 A22 2.00209 0.00039 0.00000 -0.00149 -0.00182 2.00028 A23 2.12190 -0.00077 0.00000 -0.01453 -0.01496 2.10694 A24 1.88874 0.00027 0.00000 0.01115 0.01097 1.89971 A25 2.08916 0.00045 0.00000 0.00506 0.00498 2.09414 A26 2.10322 -0.00006 0.00000 -0.00519 -0.00512 2.09810 A27 2.26429 0.00040 0.00000 0.02237 0.02240 2.28669 A28 1.71561 0.00021 0.00000 0.00769 0.00783 1.72344 A29 1.09983 0.00052 0.00000 0.01425 0.01409 1.11392 A30 2.08524 0.00001 0.00000 -0.00702 -0.00697 2.07827 A31 2.06228 0.00010 0.00000 0.01929 0.01928 2.08155 A32 1.47581 0.00065 0.00000 0.02562 0.02568 1.50149 A33 1.00485 0.00035 0.00000 0.01039 0.01056 1.01541 A34 1.60945 -0.00075 0.00000 -0.01835 -0.01831 1.59113 A35 1.56286 0.00000 0.00000 0.01924 0.01934 1.58220 A36 2.01664 -0.00023 0.00000 -0.00532 -0.00537 2.01127 A37 1.43432 -0.00080 0.00000 -0.02057 -0.02046 1.41386 A38 1.32859 -0.00035 0.00000 -0.01876 -0.01880 1.30979 A39 1.34214 -0.00012 0.00000 0.00856 0.00828 1.35041 A40 2.00592 -0.00020 0.00000 0.02289 0.02260 2.02852 A41 0.69138 0.00001 0.00000 0.01440 0.01425 0.70563 A42 2.07696 -0.00100 0.00000 -0.00490 -0.00487 2.07209 A43 2.11908 0.00083 0.00000 0.00916 0.00884 2.12792 A44 2.05784 0.00026 0.00000 0.00070 0.00078 2.05862 A45 2.13697 -0.00044 0.00000 -0.00631 -0.00643 2.13053 A46 2.06752 -0.00026 0.00000 0.00353 0.00359 2.07111 A47 2.05415 0.00074 0.00000 0.00399 0.00405 2.05820 D1 3.02175 -0.00026 0.00000 -0.01372 -0.01379 3.00797 D2 -1.25863 0.00012 0.00000 -0.00670 -0.00677 -1.26540 D3 -1.79752 0.00030 0.00000 -0.00274 -0.00263 -1.80015 D4 0.01004 -0.00024 0.00000 -0.01576 -0.01579 -0.00575 D5 2.72960 0.00015 0.00000 -0.03172 -0.03170 2.69791 D6 -1.83462 0.00020 0.00000 -0.00772 -0.00779 -1.84240 D7 -1.36363 0.00003 0.00000 0.00142 0.00138 -1.36225 D8 1.80871 -0.00024 0.00000 -0.01301 -0.01289 1.79582 D9 -2.66692 -0.00078 0.00000 -0.02602 -0.02604 -2.69296 D10 0.05265 -0.00039 0.00000 -0.04199 -0.04195 0.01070 D11 1.77162 -0.00034 0.00000 -0.01799 -0.01804 1.75357 D12 2.24260 -0.00051 0.00000 -0.00884 -0.00887 2.23373 D13 0.03113 0.00007 0.00000 0.00123 0.00122 0.03235 D14 1.83869 -0.00047 0.00000 -0.01179 -0.01193 1.82675 D15 -1.72493 -0.00008 0.00000 -0.02775 -0.02784 -1.75277 D16 -0.00596 -0.00003 0.00000 -0.00375 -0.00393 -0.00990 D17 0.46502 -0.00020 0.00000 0.00539 0.00524 0.47026 D18 -0.43148 0.00025 0.00000 -0.01108 -0.01085 -0.44232 D19 1.37608 -0.00029 0.00000 -0.02409 -0.02400 1.35208 D20 -2.18754 0.00010 0.00000 -0.04005 -0.03991 -2.22745 D21 -0.46857 0.00015 0.00000 -0.01606 -0.01600 -0.48457 D22 0.00241 -0.00002 0.00000 -0.00691 -0.00683 -0.00442 D23 3.05943 0.00003 0.00000 -0.01533 -0.01517 3.04426 D24 -1.89325 -0.00060 0.00000 -0.02494 -0.02488 -1.91813 D25 1.77521 -0.00027 0.00000 -0.03767 -0.03780 1.73741 D26 3.03158 -0.00005 0.00000 -0.01776 -0.01770 3.01388 D27 -2.70882 -0.00043 0.00000 -0.01504 -0.01510 -2.72392 D28 0.85858 0.00023 0.00000 -0.01379 -0.01369 0.84489 D29 2.18909 -0.00040 0.00000 -0.02340 -0.02340 2.16568 D30 -0.42564 -0.00007 0.00000 -0.03612 -0.03633 -0.46197 D31 0.83073 0.00015 0.00000 -0.01622 -0.01622 0.81451 D32 1.37352 -0.00023 0.00000 -0.01350 -0.01362 1.35990 D33 -1.26708 0.00002 0.00000 -0.02770 -0.02769 -1.29477 D34 0.06343 -0.00061 0.00000 -0.03731 -0.03740 0.02602 D35 -2.55130 -0.00028 0.00000 -0.05003 -0.05032 -2.60162 D36 -1.29493 -0.00006 0.00000 -0.03013 -0.03021 -1.32515 D37 -0.75214 -0.00044 0.00000 -0.02741 -0.02762 -0.77976 D38 1.82910 0.00038 0.00000 0.04950 0.04950 1.87861 D39 -1.04937 0.00000 0.00000 0.02761 0.02757 -1.02180 D40 2.16933 0.00055 0.00000 0.04901 0.04891 2.21824 D41 -0.70915 0.00017 0.00000 0.02711 0.02698 -0.68217 D42 -0.12995 0.00015 0.00000 0.01044 0.01042 -0.11953 D43 -3.00842 -0.00023 0.00000 -0.01146 -0.01151 -3.01993 D44 -2.82068 -0.00006 0.00000 0.01622 0.01616 -2.80452 D45 0.58403 -0.00044 0.00000 -0.00568 -0.00577 0.57826 D46 -0.86896 0.00037 0.00000 0.00853 0.00822 -0.86074 D47 -0.87113 0.00042 0.00000 0.00638 0.00624 -0.86488 D48 -3.00394 0.00012 0.00000 0.00781 0.00773 -2.99620 D49 1.26258 0.00036 0.00000 0.01255 0.01274 1.27532 D50 1.01180 -0.00013 0.00000 -0.00299 -0.00301 1.00879 D51 -1.88794 -0.00040 0.00000 -0.00946 -0.00953 -1.89746 D52 3.02880 -0.00048 0.00000 -0.01190 -0.01188 3.01692 D53 0.12906 -0.00076 0.00000 -0.01837 -0.01840 0.11066 D54 -0.50911 -0.00003 0.00000 -0.05579 -0.05563 -0.56473 D55 2.87434 -0.00031 0.00000 -0.06225 -0.06214 2.81220 D56 0.00670 -0.00003 0.00000 -0.00591 -0.00592 0.00079 D57 2.90819 0.00012 0.00000 0.00046 0.00051 2.90870 D58 -2.87455 -0.00022 0.00000 -0.02675 -0.02685 -2.90140 D59 0.02694 -0.00007 0.00000 -0.02038 -0.02043 0.00651 Item Value Threshold Converged? Maximum Force 0.008864 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.087179 0.001800 NO RMS Displacement 0.018730 0.001200 NO Predicted change in Energy=-3.908595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113344 -0.418435 0.036274 2 6 0 2.147847 -0.324256 0.054158 3 6 0 1.113958 2.357137 0.048841 4 6 0 -0.625560 0.869322 0.028120 5 1 0 -0.100213 -1.001958 -0.879955 6 1 0 -0.119094 -0.999220 0.951876 7 1 0 -1.007865 1.295191 -0.894077 8 1 0 -1.023706 1.303173 0.936931 9 1 0 0.643224 3.333771 0.129991 10 1 0 2.455579 -1.363864 0.136587 11 6 0 2.396579 0.558811 1.089972 12 1 0 2.799504 0.169818 2.023959 13 6 0 1.890031 1.872223 1.086184 14 1 0 1.931470 2.437574 2.016135 15 1 0 2.051249 0.037417 -0.963214 16 1 0 1.272040 2.015465 -0.967285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263222 0.000000 3 C 3.034836 2.873817 0.000000 4 C 1.385911 3.019452 2.289093 0.000000 5 H 1.086345 2.526978 3.690581 2.145291 0.000000 6 H 1.084283 2.529919 3.687956 2.145059 1.831930 7 H 2.145282 3.671550 2.553226 1.085343 2.470005 8 H 2.145665 3.672406 2.543453 1.082906 3.076937 9 H 3.828867 3.956110 1.087193 2.773752 4.513450 10 H 2.739208 1.087326 3.956450 3.806875 2.774239 11 C 2.892231 1.383685 2.441935 3.218271 3.542680 12 H 3.575139 2.132811 3.395074 4.025387 4.267802 13 C 3.219152 2.440506 1.383298 2.907492 4.010946 14 H 4.032108 3.394683 2.131910 3.598613 4.934110 15 H 2.427393 1.084059 2.698865 2.973233 2.390820 16 H 2.974944 2.699015 1.083624 2.430095 3.315953 6 7 8 9 10 6 H 0.000000 7 H 3.076000 0.000000 8 H 2.473774 1.831094 0.000000 9 H 4.475648 2.816136 2.748296 0.000000 10 H 2.725179 4.486456 4.456351 5.035121 0.000000 11 C 2.962286 4.008609 3.503691 3.419973 2.146883 12 H 3.321781 4.927217 4.133166 4.271681 2.456144 13 C 3.507108 3.556994 2.972534 2.145916 3.419626 14 H 4.141135 4.291161 3.344340 2.453627 4.272976 15 H 3.074503 3.308316 3.829888 3.747477 1.826645 16 H 3.834939 2.392096 3.066570 1.826843 3.746887 11 12 13 14 15 11 C 0.000000 12 H 1.089035 0.000000 13 C 1.407713 2.145867 0.000000 14 H 2.145659 2.428222 1.089103 0.000000 15 H 2.146317 3.082308 2.755457 3.827744 0.000000 16 H 2.760206 3.832376 2.149225 3.084448 2.125996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588626 -0.661698 -0.226813 2 6 0 -0.409875 -1.441287 0.494581 3 6 0 -0.488577 1.431450 0.490260 4 6 0 1.566332 0.724032 -0.228671 5 1 0 2.103920 -1.194072 0.567665 6 1 0 1.490877 -1.207504 -1.158592 7 1 0 2.058760 1.275519 0.565902 8 1 0 1.441458 1.265777 -1.157974 9 1 0 -0.464201 2.512801 0.380378 10 1 0 -0.326293 -2.520421 0.390840 11 6 0 -1.301965 -0.734095 -0.291956 12 1 0 -1.829714 -1.259573 -1.086533 13 6 0 -1.340002 0.673104 -0.293002 14 1 0 -1.900644 1.167612 -1.085017 15 1 0 -0.108845 -1.057352 1.462651 16 1 0 -0.152550 1.068179 1.454294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3372201 3.4542970 2.2555223 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9347827956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543872392 A.U. after 13 cycles Convg = 0.4235D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608038 0.000360934 0.000068750 2 6 0.000453988 0.000661593 0.000571747 3 6 0.000490534 -0.000457701 0.000844532 4 6 0.000518814 -0.001057016 -0.000053660 5 1 0.000049548 0.000002138 -0.000038811 6 1 -0.000050776 0.000051814 -0.000052320 7 1 0.000099359 0.000515019 -0.000567988 8 1 -0.000419793 0.000146644 0.000664280 9 1 -0.000046367 -0.000020698 0.000043992 10 1 0.000090083 0.000103687 0.000105445 11 6 -0.000000214 -0.000448074 -0.000517045 12 1 0.000079665 0.000037896 -0.000002461 13 6 -0.000430212 0.000369066 -0.000726603 14 1 -0.000054898 -0.000016123 -0.000005873 15 1 -0.000170983 -0.000347573 -0.000150817 16 1 -0.000000712 0.000098393 -0.000183168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057016 RMS 0.000377926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000834886 RMS 0.000150098 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 14 15 16 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05240 0.00091 0.00310 0.00512 0.00871 Eigenvalues --- 0.00945 0.01065 0.01242 0.01393 0.01622 Eigenvalues --- 0.01821 0.02019 0.02397 0.02484 0.03188 Eigenvalues --- 0.03336 0.03454 0.03930 0.04041 0.05567 Eigenvalues --- 0.06352 0.06965 0.07515 0.09411 0.09651 Eigenvalues --- 0.10074 0.11178 0.14571 0.22754 0.23600 Eigenvalues --- 0.24424 0.24571 0.27101 0.28104 0.29103 Eigenvalues --- 0.29455 0.29868 0.30726 0.39138 0.40075 Eigenvalues --- 0.40343 0.41900 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R20 1 0.42792 0.40881 0.28366 0.24420 0.19023 R18 D34 D44 R7 D45 1 0.18925 -0.18890 -0.18620 0.18440 -0.16418 RFO step: Lambda0=5.799387664D-06 Lambda=-6.68227909D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874223 RMS(Int)= 0.00007276 Iteration 2 RMS(Cart)= 0.00005583 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27687 0.00028 0.00000 0.01624 0.01623 4.29310 R2 2.61899 -0.00041 0.00000 -0.00021 -0.00020 2.61879 R3 2.05290 0.00003 0.00000 0.00000 0.00000 2.05289 R4 2.04900 -0.00007 0.00000 -0.00023 -0.00023 2.04877 R5 5.17635 0.00017 0.00000 0.02858 0.02857 5.20493 R6 4.58711 0.00001 0.00000 -0.01113 -0.01113 4.57598 R7 5.70594 -0.00012 0.00000 0.00691 0.00686 5.71280 R8 2.05475 -0.00014 0.00000 -0.00015 -0.00014 2.05460 R9 2.61479 -0.00065 0.00000 -0.00162 -0.00163 2.61316 R10 2.04858 0.00001 0.00000 -0.00085 -0.00078 2.04779 R11 4.32576 0.00002 0.00000 -0.03874 -0.03873 4.28703 R12 2.05450 0.00006 0.00000 0.00028 0.00028 2.05477 R13 2.61405 -0.00083 0.00000 -0.00183 -0.00180 2.61225 R14 2.04775 0.00007 0.00000 0.00128 0.00128 2.04903 R15 2.05100 0.00065 0.00000 0.00381 0.00381 2.05481 R16 2.04640 0.00077 0.00000 0.00489 0.00489 2.05129 R17 5.24163 -0.00007 0.00000 -0.04788 -0.04788 5.19375 R18 4.59221 0.00004 0.00000 -0.01485 -0.01486 4.57735 R19 2.05798 0.00002 0.00000 0.00010 0.00010 2.05808 R20 2.66019 0.00009 0.00000 -0.00215 -0.00213 2.65807 R21 2.05811 -0.00002 0.00000 -0.00007 -0.00007 2.05804 A1 1.58774 -0.00001 0.00000 -0.00637 -0.00636 1.58138 A2 1.59171 0.00004 0.00000 0.00617 0.00617 1.59789 A3 2.09279 0.00004 0.00000 0.00182 0.00181 2.09459 A4 2.09522 -0.00003 0.00000 -0.00079 -0.00080 2.09442 A5 2.30168 -0.00009 0.00000 -0.00746 -0.00747 2.29421 A6 1.72405 0.00001 0.00000 0.00048 0.00051 1.72457 A7 2.00926 0.00000 0.00000 0.00097 0.00098 2.01023 A8 1.40418 0.00002 0.00000 -0.00219 -0.00222 1.40197 A9 1.31069 -0.00004 0.00000 -0.01082 -0.01078 1.29991 A10 1.35838 0.00006 0.00000 0.00583 0.00587 1.36424 A11 2.04094 0.00003 0.00000 0.00529 0.00523 2.04617 A12 0.71300 -0.00005 0.00000 -0.00354 -0.00355 0.70944 A13 1.78449 0.00006 0.00000 0.00206 0.00204 1.78653 A14 2.26342 -0.00006 0.00000 0.00817 0.00817 2.27159 A15 1.49000 0.00008 0.00000 0.00021 0.00019 1.49019 A16 1.34711 -0.00005 0.00000 -0.00755 -0.00750 1.33962 A17 2.09736 -0.00001 0.00000 -0.00413 -0.00412 2.09324 A18 1.99912 -0.00004 0.00000 -0.00279 -0.00276 1.99636 A19 2.10092 0.00007 0.00000 0.00828 0.00824 2.10916 A20 1.77755 0.00010 0.00000 0.01167 0.01170 1.78925 A21 2.09652 -0.00003 0.00000 -0.00223 -0.00221 2.09431 A22 2.00028 -0.00009 0.00000 -0.00258 -0.00263 1.99764 A23 2.10694 0.00011 0.00000 -0.00133 -0.00142 2.10552 A24 1.89971 -0.00004 0.00000 0.00518 0.00514 1.90485 A25 2.09414 -0.00002 0.00000 -0.00003 -0.00003 2.09410 A26 2.09810 -0.00001 0.00000 -0.00343 -0.00348 2.09462 A27 2.28669 -0.00001 0.00000 0.00955 0.00954 2.29623 A28 1.72344 0.00002 0.00000 0.00570 0.00570 1.72914 A29 1.11392 -0.00014 0.00000 0.00116 0.00111 1.11503 A30 2.07827 -0.00008 0.00000 -0.00719 -0.00721 2.07107 A31 2.08155 -0.00001 0.00000 0.01219 0.01224 2.09379 A32 1.50149 -0.00011 0.00000 0.00566 0.00565 1.50713 A33 1.01541 -0.00005 0.00000 0.00236 0.00236 1.01777 A34 1.59113 -0.00003 0.00000 -0.00833 -0.00832 1.58281 A35 1.58220 0.00006 0.00000 0.01483 0.01485 1.59704 A36 2.01127 0.00003 0.00000 -0.00154 -0.00156 2.00971 A37 1.41386 -0.00001 0.00000 -0.00743 -0.00740 1.40646 A38 1.30979 -0.00010 0.00000 -0.01185 -0.01187 1.29793 A39 1.35041 0.00002 0.00000 0.00883 0.00877 1.35918 A40 2.02852 0.00005 0.00000 0.01609 0.01604 2.04456 A41 0.70563 0.00001 0.00000 0.00559 0.00558 0.71121 A42 2.07209 0.00005 0.00000 -0.00054 -0.00052 2.07157 A43 2.12792 -0.00006 0.00000 0.00139 0.00135 2.12927 A44 2.05862 0.00001 0.00000 -0.00019 -0.00016 2.05846 A45 2.13053 0.00009 0.00000 -0.00111 -0.00112 2.12941 A46 2.07111 -0.00006 0.00000 -0.00028 -0.00028 2.07083 A47 2.05820 -0.00004 0.00000 0.00028 0.00028 2.05848 D1 3.00797 -0.00003 0.00000 -0.00688 -0.00688 3.00109 D2 -1.26540 -0.00003 0.00000 -0.00593 -0.00595 -1.27134 D3 -1.80015 0.00003 0.00000 0.00782 0.00784 -1.79232 D4 -0.00575 -0.00004 0.00000 0.00085 0.00084 -0.00491 D5 2.69791 -0.00001 0.00000 -0.01256 -0.01255 2.68536 D6 -1.84240 0.00000 0.00000 0.00456 0.00453 -1.83787 D7 -1.36225 0.00007 0.00000 0.01136 0.01138 -1.35087 D8 1.79582 0.00002 0.00000 0.00258 0.00259 1.79842 D9 -2.69296 -0.00005 0.00000 -0.00439 -0.00440 -2.69736 D10 0.01070 -0.00003 0.00000 -0.01780 -0.01779 -0.00709 D11 1.75357 -0.00001 0.00000 -0.00069 -0.00071 1.75286 D12 2.23373 0.00005 0.00000 0.00612 0.00614 2.23987 D13 0.03235 0.00002 0.00000 0.00009 0.00007 0.03243 D14 1.82675 -0.00005 0.00000 -0.00688 -0.00692 1.81983 D15 -1.75277 -0.00002 0.00000 -0.02030 -0.02031 -1.77308 D16 -0.00990 -0.00001 0.00000 -0.00318 -0.00323 -0.01313 D17 0.47026 0.00006 0.00000 0.00362 0.00362 0.47387 D18 -0.44232 0.00000 0.00000 -0.00434 -0.00427 -0.44660 D19 1.35208 -0.00007 0.00000 -0.01131 -0.01127 1.34081 D20 -2.22745 -0.00005 0.00000 -0.02472 -0.02466 -2.25210 D21 -0.48457 -0.00003 0.00000 -0.00760 -0.00758 -0.49215 D22 -0.00442 0.00003 0.00000 -0.00080 -0.00073 -0.00515 D23 3.04426 -0.00003 0.00000 -0.00900 -0.00900 3.03526 D24 -1.91813 -0.00012 0.00000 -0.01448 -0.01448 -1.93261 D25 1.73741 -0.00002 0.00000 -0.02139 -0.02142 1.71599 D26 3.01388 -0.00006 0.00000 -0.01057 -0.01057 3.00331 D27 -2.72392 0.00003 0.00000 -0.00636 -0.00636 -2.73028 D28 0.84489 -0.00007 0.00000 -0.00756 -0.00756 0.83733 D29 2.16568 -0.00015 0.00000 -0.01304 -0.01304 2.15264 D30 -0.46197 -0.00005 0.00000 -0.01994 -0.01998 -0.48195 D31 0.81451 -0.00009 0.00000 -0.00913 -0.00914 0.80537 D32 1.35990 0.00000 0.00000 -0.00491 -0.00492 1.35497 D33 -1.29477 -0.00013 0.00000 -0.01803 -0.01805 -1.31282 D34 0.02602 -0.00021 0.00000 -0.02352 -0.02352 0.00250 D35 -2.60162 -0.00011 0.00000 -0.03042 -0.03047 -2.63209 D36 -1.32515 -0.00016 0.00000 -0.01960 -0.01962 -1.34477 D37 -0.77976 -0.00007 0.00000 -0.01539 -0.01541 -0.79517 D38 1.87861 0.00007 0.00000 0.01764 0.01765 1.89625 D39 -1.02180 0.00007 0.00000 0.01445 0.01445 -1.00735 D40 2.21824 0.00001 0.00000 0.01616 0.01615 2.23439 D41 -0.68217 0.00001 0.00000 0.01297 0.01295 -0.66922 D42 -0.11953 0.00002 0.00000 0.00773 0.00773 -0.11179 D43 -3.01993 0.00003 0.00000 0.00453 0.00454 -3.01540 D44 -2.80452 -0.00002 0.00000 0.00505 0.00502 -2.79950 D45 0.57826 -0.00002 0.00000 0.00185 0.00182 0.58008 D46 -0.86074 0.00004 0.00000 0.00459 0.00453 -0.85621 D47 -0.86488 0.00004 0.00000 0.00298 0.00294 -0.86194 D48 -2.99620 0.00008 0.00000 0.00685 0.00682 -2.98938 D49 1.27532 0.00004 0.00000 0.00816 0.00823 1.28355 D50 1.00879 0.00002 0.00000 0.00089 0.00090 1.00970 D51 -1.89746 0.00004 0.00000 0.00637 0.00637 -1.89109 D52 3.01692 -0.00002 0.00000 -0.00099 -0.00098 3.01594 D53 0.11066 0.00000 0.00000 0.00449 0.00449 0.11515 D54 -0.56473 -0.00006 0.00000 -0.01774 -0.01773 -0.58247 D55 2.81220 -0.00004 0.00000 -0.01225 -0.01226 2.79994 D56 0.00079 -0.00002 0.00000 -0.00337 -0.00338 -0.00260 D57 2.90870 -0.00004 0.00000 -0.00889 -0.00889 2.89981 D58 -2.90140 -0.00002 0.00000 -0.00649 -0.00651 -2.90791 D59 0.00651 -0.00004 0.00000 -0.01201 -0.01201 -0.00550 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.041394 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-3.102696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118137 -0.414654 0.036029 2 6 0 2.151877 -0.326680 0.056683 3 6 0 1.105327 2.347847 0.052771 4 6 0 -0.621274 0.876555 0.026658 5 1 0 -0.098733 -0.996915 -0.880888 6 1 0 -0.133332 -0.995753 0.951178 7 1 0 -0.992435 1.308419 -0.899669 8 1 0 -1.036675 1.304010 0.933863 9 1 0 0.629004 3.321598 0.137810 10 1 0 2.465080 -1.364065 0.145265 11 6 0 2.404367 0.560701 1.086733 12 1 0 2.821409 0.177192 2.016846 13 6 0 1.890476 1.870054 1.085306 14 1 0 1.929868 2.434738 2.015706 15 1 0 2.043726 0.022430 -0.963471 16 1 0 1.271153 2.016691 -0.966319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271811 0.000000 3 C 3.021350 2.871998 0.000000 4 C 1.385805 3.023085 2.268597 0.000000 5 H 1.086343 2.528537 3.675447 2.146293 0.000000 6 H 1.084160 2.543611 3.677100 2.144378 1.832393 7 H 2.146837 3.670811 2.527480 1.087358 2.472574 8 H 2.145606 3.687202 2.540490 1.085494 3.076900 9 H 3.811582 3.954195 1.087340 2.748415 4.496321 10 H 2.754328 1.087249 3.954209 3.815760 2.785844 11 C 2.901435 1.382823 2.439359 3.221495 3.544462 12 H 3.593723 2.131760 3.393268 4.037577 4.278156 13 C 3.217980 2.439679 1.382344 2.901149 4.005294 14 H 4.028955 3.393006 2.130852 3.590623 4.927649 15 H 2.421506 1.083646 2.705717 2.968520 2.374029 16 H 2.974268 2.704366 1.084300 2.422229 3.311451 6 7 8 9 10 6 H 0.000000 7 H 3.077807 0.000000 8 H 2.470878 1.834071 0.000000 9 H 4.458950 2.785375 2.734748 0.000000 10 H 2.745341 4.493158 4.472449 5.032561 0.000000 11 C 2.980074 4.005389 3.523727 3.416859 2.143542 12 H 3.352901 4.932661 4.162618 4.269040 2.450563 13 C 3.510931 3.544959 2.985223 2.143838 3.416631 14 H 4.142256 4.278769 3.353999 2.450564 4.268010 15 H 3.072809 3.297895 3.838124 3.754833 1.824610 16 H 3.837211 2.372745 3.073219 1.825989 3.753744 11 12 13 14 15 11 C 0.000000 12 H 1.089088 0.000000 13 C 1.406588 2.144804 0.000000 14 H 2.144797 2.427212 1.089065 0.000000 15 H 2.150148 3.083996 2.763094 3.835060 0.000000 16 H 2.760273 3.832274 2.148076 3.082392 2.138681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572426 -0.700261 -0.230618 2 6 0 -0.453573 -1.434077 0.489082 3 6 0 -0.437957 1.437877 0.487212 4 6 0 1.580683 0.685503 -0.223816 5 1 0 2.067155 -1.250488 0.564765 6 1 0 1.467322 -1.237160 -1.166618 7 1 0 2.078567 1.222010 0.580311 8 1 0 1.488560 1.233605 -1.156229 9 1 0 -0.378489 2.517751 0.374766 10 1 0 -0.408300 -2.514720 0.378301 11 6 0 -1.328446 -0.696858 -0.287645 12 1 0 -1.884160 -1.204733 -1.074639 13 6 0 -1.319621 0.709701 -0.289513 14 1 0 -1.864574 1.222392 -1.080864 15 1 0 -0.125976 -1.069319 1.455477 16 1 0 -0.121179 1.069357 1.456516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3468968 3.4577754 2.2556755 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0267400135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543888153 A.U. after 12 cycles Convg = 0.3303D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295899 -0.000360811 -0.000081417 2 6 -0.000072634 -0.000738554 -0.000023963 3 6 -0.000554587 0.000380939 -0.000818408 4 6 -0.000548238 0.001051156 0.000097006 5 1 -0.000017697 0.000024257 0.000072996 6 1 0.000012601 -0.000086410 0.000010338 7 1 0.000051959 -0.000384214 0.000664663 8 1 0.000434444 -0.000232812 -0.000721752 9 1 0.000002652 0.000002535 -0.000045925 10 1 0.000001575 -0.000115530 -0.000005704 11 6 0.000120880 0.000137643 0.000131054 12 1 -0.000123823 -0.000066277 0.000006190 13 6 0.000242401 -0.000015375 0.000653030 14 1 0.000089747 0.000001154 0.000039320 15 1 0.000058277 0.000352872 -0.000130427 16 1 0.000006543 0.000049429 0.000153001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051156 RMS 0.000336491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000861749 RMS 0.000148012 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 15 16 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05337 0.00102 0.00302 0.00622 0.00873 Eigenvalues --- 0.00941 0.01065 0.01252 0.01403 0.01625 Eigenvalues --- 0.01821 0.02017 0.02395 0.02486 0.03188 Eigenvalues --- 0.03346 0.03467 0.03934 0.04049 0.05571 Eigenvalues --- 0.06378 0.06975 0.07518 0.09415 0.09653 Eigenvalues --- 0.10100 0.11199 0.14579 0.22754 0.23637 Eigenvalues --- 0.24496 0.24709 0.27179 0.28180 0.29094 Eigenvalues --- 0.29471 0.29865 0.30879 0.39261 0.40080 Eigenvalues --- 0.40400 0.41920 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R18 1 0.43820 0.40485 0.29228 0.23880 0.19178 R20 D44 R7 D34 D45 1 0.18950 -0.18880 0.18468 -0.17875 -0.16387 RFO step: Lambda0=1.499339109D-06 Lambda=-1.86537922D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329282 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29310 -0.00017 0.00000 0.00186 0.00186 4.29496 R2 2.61879 0.00042 0.00000 0.00045 0.00045 2.61925 R3 2.05289 -0.00007 0.00000 -0.00014 -0.00014 2.05275 R4 2.04877 0.00005 0.00000 0.00008 0.00008 2.04885 R5 5.20493 -0.00006 0.00000 -0.00037 -0.00036 5.20456 R6 4.57598 0.00004 0.00000 0.00490 0.00490 4.58088 R7 5.71280 0.00021 0.00000 0.00243 0.00242 5.71523 R8 2.05460 0.00012 0.00000 0.00013 0.00013 2.05473 R9 2.61316 0.00034 0.00000 0.00047 0.00047 2.61363 R10 2.04779 0.00020 0.00000 0.00074 0.00074 2.04854 R11 4.28703 -0.00007 0.00000 0.00558 0.00558 4.29261 R12 2.05477 -0.00007 0.00000 -0.00010 -0.00010 2.05468 R13 2.61225 0.00077 0.00000 0.00161 0.00161 2.61387 R14 2.04903 -0.00010 0.00000 -0.00065 -0.00065 2.04838 R15 2.05481 -0.00074 0.00000 -0.00245 -0.00245 2.05236 R16 2.05129 -0.00086 0.00000 -0.00296 -0.00296 2.04833 R17 5.19375 0.00005 0.00000 0.00699 0.00699 5.20075 R18 4.57735 0.00001 0.00000 0.00490 0.00490 4.58225 R19 2.05808 -0.00002 0.00000 -0.00002 -0.00002 2.05806 R20 2.65807 0.00024 0.00000 0.00139 0.00140 2.65946 R21 2.05804 0.00004 0.00000 0.00004 0.00004 2.05808 A1 1.58138 0.00001 0.00000 0.00262 0.00262 1.58400 A2 1.59789 -0.00004 0.00000 -0.00400 -0.00400 1.59389 A3 2.09459 -0.00001 0.00000 -0.00036 -0.00036 2.09423 A4 2.09442 0.00004 0.00000 0.00097 0.00097 2.09539 A5 2.29421 0.00006 0.00000 0.00032 0.00032 2.29453 A6 1.72457 -0.00002 0.00000 0.00044 0.00043 1.72500 A7 2.01023 -0.00003 0.00000 -0.00014 -0.00014 2.01009 A8 1.40197 -0.00001 0.00000 0.00310 0.00310 1.40506 A9 1.29991 0.00001 0.00000 0.00279 0.00279 1.30270 A10 1.36424 -0.00006 0.00000 -0.00461 -0.00461 1.35963 A11 2.04617 0.00001 0.00000 -0.00420 -0.00420 2.04197 A12 0.70944 0.00008 0.00000 0.00054 0.00054 0.70998 A13 1.78653 -0.00008 0.00000 -0.00179 -0.00179 1.78474 A14 2.27159 0.00007 0.00000 -0.00160 -0.00159 2.26999 A15 1.49019 -0.00011 0.00000 -0.00262 -0.00263 1.48756 A16 1.33962 0.00001 0.00000 0.00156 0.00156 1.34117 A17 2.09324 0.00004 0.00000 0.00162 0.00162 2.09486 A18 1.99636 0.00005 0.00000 0.00215 0.00215 1.99852 A19 2.10916 -0.00009 0.00000 -0.00316 -0.00316 2.10600 A20 1.78925 -0.00015 0.00000 -0.00380 -0.00381 1.78544 A21 2.09431 0.00002 0.00000 0.00071 0.00071 2.09502 A22 1.99764 0.00005 0.00000 0.00063 0.00062 1.99827 A23 2.10552 -0.00007 0.00000 -0.00012 -0.00013 2.10539 A24 1.90485 0.00011 0.00000 0.00006 0.00005 1.90490 A25 2.09410 0.00004 0.00000 0.00001 0.00001 2.09412 A26 2.09462 0.00000 0.00000 0.00062 0.00062 2.09525 A27 2.29623 0.00008 0.00000 -0.00041 -0.00042 2.29581 A28 1.72914 0.00008 0.00000 -0.00211 -0.00211 1.72703 A29 1.11503 0.00020 0.00000 0.00010 0.00010 1.11514 A30 2.07107 0.00009 0.00000 0.00558 0.00559 2.07665 A31 2.09379 -0.00001 0.00000 -0.00642 -0.00642 2.08737 A32 1.50713 0.00017 0.00000 -0.00056 -0.00056 1.50657 A33 1.01777 0.00015 0.00000 -0.00065 -0.00065 1.01712 A34 1.58281 -0.00004 0.00000 0.00210 0.00210 1.58492 A35 1.59704 -0.00007 0.00000 -0.00383 -0.00383 1.59321 A36 2.00971 -0.00004 0.00000 0.00007 0.00007 2.00978 A37 1.40646 -0.00005 0.00000 0.00010 0.00010 1.40656 A38 1.29793 0.00002 0.00000 0.00488 0.00488 1.30281 A39 1.35918 -0.00004 0.00000 -0.00126 -0.00126 1.35793 A40 2.04456 -0.00008 0.00000 -0.00363 -0.00364 2.04092 A41 0.71121 -0.00003 0.00000 -0.00097 -0.00096 0.71025 A42 2.07157 -0.00012 0.00000 -0.00054 -0.00054 2.07103 A43 2.12927 0.00013 0.00000 0.00064 0.00064 2.12991 A44 2.05846 -0.00002 0.00000 -0.00041 -0.00041 2.05805 A45 2.12941 -0.00009 0.00000 0.00002 0.00002 2.12943 A46 2.07083 0.00011 0.00000 0.00079 0.00079 2.07162 A47 2.05848 -0.00002 0.00000 -0.00050 -0.00050 2.05798 D1 3.00109 0.00000 0.00000 -0.00247 -0.00246 2.99863 D2 -1.27134 -0.00003 0.00000 -0.00262 -0.00262 -1.27396 D3 -1.79232 -0.00001 0.00000 0.00216 0.00217 -1.79015 D4 -0.00491 0.00003 0.00000 0.00484 0.00484 -0.00007 D5 2.68536 0.00001 0.00000 0.00663 0.00663 2.69200 D6 -1.83787 0.00000 0.00000 0.00501 0.00501 -1.83286 D7 -1.35087 -0.00004 0.00000 0.00037 0.00037 -1.35050 D8 1.79842 0.00001 0.00000 0.00104 0.00104 1.79946 D9 -2.69736 0.00005 0.00000 0.00372 0.00371 -2.69365 D10 -0.00709 0.00002 0.00000 0.00551 0.00551 -0.00158 D11 1.75286 0.00002 0.00000 0.00389 0.00389 1.75675 D12 2.23987 -0.00002 0.00000 -0.00075 -0.00075 2.23911 D13 0.03243 0.00002 0.00000 0.00690 0.00690 0.03933 D14 1.81983 0.00006 0.00000 0.00958 0.00958 1.82941 D15 -1.77308 0.00003 0.00000 0.01137 0.01137 -1.76171 D16 -0.01313 0.00003 0.00000 0.00975 0.00975 -0.00337 D17 0.47387 -0.00001 0.00000 0.00511 0.00511 0.47898 D18 -0.44660 -0.00001 0.00000 0.00562 0.00562 -0.44098 D19 1.34081 0.00003 0.00000 0.00829 0.00829 1.34910 D20 -2.25210 0.00001 0.00000 0.01008 0.01009 -2.24202 D21 -0.49215 0.00000 0.00000 0.00847 0.00847 -0.48368 D22 -0.00515 -0.00004 0.00000 0.00382 0.00382 -0.00132 D23 3.03526 0.00004 0.00000 0.00221 0.00221 3.03747 D24 -1.93261 0.00007 0.00000 0.00141 0.00141 -1.93119 D25 1.71599 -0.00001 0.00000 0.00301 0.00301 1.71900 D26 3.00331 0.00004 0.00000 0.00268 0.00269 3.00600 D27 -2.73028 -0.00005 0.00000 0.00129 0.00130 -2.72898 D28 0.83733 0.00006 0.00000 0.00332 0.00332 0.84065 D29 2.15264 0.00008 0.00000 0.00253 0.00253 2.15517 D30 -0.48195 0.00000 0.00000 0.00413 0.00413 -0.47783 D31 0.80537 0.00006 0.00000 0.00380 0.00380 0.80917 D32 1.35497 -0.00003 0.00000 0.00241 0.00241 1.35738 D33 -1.31282 0.00011 0.00000 0.00618 0.00618 -1.30664 D34 0.00250 0.00014 0.00000 0.00538 0.00538 0.00788 D35 -2.63209 0.00006 0.00000 0.00699 0.00698 -2.62511 D36 -1.34477 0.00011 0.00000 0.00666 0.00666 -1.33811 D37 -0.79517 0.00002 0.00000 0.00527 0.00527 -0.78990 D38 1.89625 -0.00005 0.00000 -0.00455 -0.00455 1.89170 D39 -1.00735 -0.00002 0.00000 -0.00295 -0.00295 -1.01031 D40 2.23439 0.00000 0.00000 -0.00555 -0.00555 2.22884 D41 -0.66922 0.00003 0.00000 -0.00395 -0.00395 -0.67317 D42 -0.11179 -0.00003 0.00000 -0.00240 -0.00239 -0.11418 D43 -3.01540 0.00000 0.00000 -0.00080 -0.00080 -3.01619 D44 -2.79950 -0.00005 0.00000 -0.00450 -0.00450 -2.80400 D45 0.58008 -0.00001 0.00000 -0.00291 -0.00291 0.57717 D46 -0.85621 -0.00002 0.00000 -0.00589 -0.00589 -0.86210 D47 -0.86194 0.00000 0.00000 -0.00159 -0.00159 -0.86354 D48 -2.98938 -0.00006 0.00000 -0.00679 -0.00679 -2.99617 D49 1.28355 -0.00002 0.00000 -0.00684 -0.00683 1.27672 D50 1.00970 -0.00003 0.00000 0.00119 0.00119 1.01088 D51 -1.89109 -0.00003 0.00000 -0.00030 -0.00030 -1.89138 D52 3.01594 -0.00001 0.00000 0.00019 0.00019 3.01613 D53 0.11515 -0.00001 0.00000 -0.00129 -0.00129 0.11387 D54 -0.58247 0.00001 0.00000 0.00340 0.00340 -0.57907 D55 2.79994 0.00001 0.00000 0.00192 0.00192 2.80185 D56 -0.00260 0.00000 0.00000 0.00194 0.00194 -0.00066 D57 2.89981 0.00001 0.00000 0.00358 0.00358 2.90339 D58 -2.90791 0.00004 0.00000 0.00354 0.00354 -2.90437 D59 -0.00550 0.00006 0.00000 0.00518 0.00518 -0.00032 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.014975 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-8.594137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118025 -0.415466 0.034334 2 6 0 2.152943 -0.327251 0.056991 3 6 0 1.106695 2.349634 0.049901 4 6 0 -0.621702 0.875813 0.029038 5 1 0 -0.100696 -0.995304 -0.884073 6 1 0 -0.129525 -0.999089 0.947980 7 1 0 -0.998843 1.307524 -0.893417 8 1 0 -1.029076 1.303237 0.938024 9 1 0 0.631279 3.323962 0.132740 10 1 0 2.464820 -1.365135 0.145230 11 6 0 2.402063 0.560321 1.088033 12 1 0 2.813485 0.175898 2.020259 13 6 0 1.889544 1.871003 1.084936 14 1 0 1.929328 2.436200 2.015034 15 1 0 2.047153 0.025348 -0.962627 16 1 0 1.272258 2.015474 -0.967886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272794 0.000000 3 C 3.024229 2.874091 0.000000 4 C 1.386045 3.024367 2.271550 0.000000 5 H 1.086271 2.531953 3.676780 2.146229 0.000000 6 H 1.084203 2.540647 3.680860 2.145216 1.832285 7 H 2.145986 3.675529 2.531626 1.086062 2.471795 8 H 2.144904 3.682384 2.538745 1.083929 3.076560 9 H 3.815032 3.956331 1.087289 2.752117 4.497306 10 H 2.754135 1.087316 3.956400 3.816014 2.788927 11 C 2.900567 1.383074 2.440766 3.219341 3.545840 12 H 3.589898 2.131642 3.394197 4.031793 4.277770 13 C 3.219012 2.440977 1.383198 2.900289 4.006715 14 H 4.030736 3.394200 2.132127 3.589810 4.929609 15 H 2.424097 1.084038 2.704068 2.971444 2.379319 16 H 2.974358 2.704504 1.083958 2.424823 3.310108 6 7 8 9 10 6 H 0.000000 7 H 3.076835 0.000000 8 H 2.471840 1.831696 0.000000 9 H 4.464550 2.788605 2.736529 0.000000 10 H 2.740260 4.496537 4.467218 5.034845 0.000000 11 C 2.976627 4.006322 3.513850 3.418475 2.144807 12 H 3.345397 4.929901 4.148181 4.270254 2.451955 13 C 3.511811 3.546007 2.976958 2.144994 3.418563 14 H 4.144717 4.278689 3.345999 2.452771 4.270019 15 H 3.072103 3.305580 3.835188 3.753051 1.826262 16 H 3.837073 2.380050 3.071794 1.826026 3.753631 11 12 13 14 15 11 C 0.000000 12 H 1.089080 0.000000 13 C 1.407328 2.145199 0.000000 14 H 2.145164 2.427082 1.089089 0.000000 15 H 2.148806 3.083431 2.761123 3.833088 0.000000 16 H 2.760568 3.832550 2.148486 3.083272 2.135672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576228 -0.694240 -0.228293 2 6 0 -0.448230 -1.436724 0.489956 3 6 0 -0.445456 1.437366 0.489353 4 6 0 1.577323 0.691803 -0.226496 5 1 0 2.074737 -1.238649 0.568633 6 1 0 1.471883 -1.235981 -1.161635 7 1 0 2.076574 1.233143 0.571771 8 1 0 1.475331 1.235855 -1.158433 9 1 0 -0.391035 2.517625 0.378557 10 1 0 -0.396645 -2.517216 0.379813 11 6 0 -1.323682 -0.702601 -0.289492 12 1 0 -1.872437 -1.212352 -1.080135 13 6 0 -1.322237 0.704726 -0.290218 14 1 0 -1.869719 1.214728 -1.081593 15 1 0 -0.125927 -1.067402 1.456839 16 1 0 -0.126438 1.068270 1.457321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408767 3.4575430 2.2552921 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9784671978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896214 A.U. after 10 cycles Convg = 0.4057D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015514 0.000054418 -0.000003978 2 6 -0.000056344 0.000036945 0.000026351 3 6 0.000058253 -0.000031188 0.000147688 4 6 0.000108433 -0.000159962 0.000010396 5 1 -0.000003149 -0.000007099 0.000001613 6 1 -0.000008760 0.000002155 -0.000012513 7 1 -0.000050929 0.000049282 -0.000142540 8 1 -0.000062634 0.000062346 0.000161994 9 1 0.000010798 0.000015189 0.000002931 10 1 -0.000004845 0.000010771 -0.000016728 11 6 -0.000045003 0.000079735 -0.000016630 12 1 0.000005147 0.000009235 0.000009522 13 6 0.000018511 -0.000090443 -0.000110422 14 1 -0.000026018 0.000002303 -0.000009027 15 1 0.000063859 -0.000028211 0.000011695 16 1 -0.000022833 -0.000005476 -0.000060351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161994 RMS 0.000059878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183416 RMS 0.000027932 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 15 16 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05338 0.00008 0.00290 0.00585 0.00893 Eigenvalues --- 0.00937 0.01097 0.01251 0.01409 0.01621 Eigenvalues --- 0.01819 0.02016 0.02395 0.02488 0.03186 Eigenvalues --- 0.03353 0.03473 0.03952 0.04061 0.05572 Eigenvalues --- 0.06403 0.06974 0.07518 0.09415 0.09661 Eigenvalues --- 0.10100 0.11186 0.14577 0.22754 0.23667 Eigenvalues --- 0.24514 0.25026 0.27264 0.28217 0.29099 Eigenvalues --- 0.29542 0.29865 0.31082 0.39360 0.40084 Eigenvalues --- 0.40456 0.41949 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R18 1 0.43834 0.40293 0.28757 0.24110 0.19231 D44 R20 R7 D34 D45 1 -0.18995 0.18868 0.18620 -0.17647 -0.16445 RFO step: Lambda0=8.360692177D-09 Lambda=-9.83540968D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02474309 RMS(Int)= 0.00049227 Iteration 2 RMS(Cart)= 0.00047766 RMS(Int)= 0.00026032 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00026032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29496 -0.00001 0.00000 0.00912 0.00909 4.30405 R2 2.61925 -0.00004 0.00000 -0.00368 -0.00359 2.61566 R3 2.05275 0.00000 0.00000 0.00050 0.00050 2.05326 R4 2.04885 -0.00001 0.00000 -0.00056 -0.00056 2.04829 R5 5.20456 -0.00001 0.00000 -0.00290 -0.00256 5.20200 R6 4.58088 0.00003 0.00000 0.02674 0.02681 4.60769 R7 5.71523 -0.00002 0.00000 0.01482 0.01407 5.72929 R8 2.05473 -0.00001 0.00000 -0.00023 -0.00023 2.05450 R9 2.61363 -0.00002 0.00000 -0.00041 -0.00022 2.61341 R10 2.04854 -0.00002 0.00000 -0.00237 -0.00229 2.04624 R11 4.29261 -0.00001 0.00000 0.01895 0.01870 4.31131 R12 2.05468 0.00001 0.00000 -0.00005 0.00016 2.05484 R13 2.61387 -0.00010 0.00000 -0.00421 -0.00397 2.60989 R14 2.04838 0.00003 0.00000 0.00092 0.00104 2.04942 R15 2.05236 0.00016 0.00000 0.00564 0.00564 2.05800 R16 2.04833 0.00018 0.00000 0.00678 0.00678 2.05511 R17 5.20075 0.00001 0.00000 0.02694 0.02698 5.22772 R18 4.58225 0.00000 0.00000 -0.00203 -0.00204 4.58021 R19 2.05806 0.00001 0.00000 0.00012 0.00012 2.05818 R20 2.65946 -0.00010 0.00000 -0.00520 -0.00480 2.65467 R21 2.05808 -0.00001 0.00000 -0.00018 -0.00018 2.05790 A1 1.58400 0.00000 0.00000 0.01442 0.01432 1.59833 A2 1.59389 0.00000 0.00000 -0.02396 -0.02363 1.57026 A3 2.09423 0.00001 0.00000 -0.00065 -0.00053 2.09370 A4 2.09539 -0.00001 0.00000 0.00276 0.00275 2.09814 A5 2.29453 0.00001 0.00000 0.00394 0.00284 2.29737 A6 1.72500 0.00002 0.00000 0.02404 0.02383 1.74883 A7 2.01009 0.00000 0.00000 -0.00036 -0.00041 2.00968 A8 1.40506 0.00000 0.00000 0.02780 0.02795 1.43302 A9 1.30270 0.00000 0.00000 0.00109 0.00130 1.30400 A10 1.35963 0.00000 0.00000 -0.03674 -0.03643 1.32320 A11 2.04197 -0.00001 0.00000 -0.03122 -0.03122 2.01075 A12 0.70998 -0.00001 0.00000 -0.00095 -0.00096 0.70902 A13 1.78474 -0.00001 0.00000 0.00154 0.00106 1.78580 A14 2.26999 0.00000 0.00000 -0.01171 -0.01197 2.25802 A15 1.48756 -0.00001 0.00000 -0.01232 -0.01255 1.47501 A16 1.34117 0.00003 0.00000 0.02895 0.02908 1.37025 A17 2.09486 0.00001 0.00000 0.00131 0.00127 2.09613 A18 1.99852 -0.00002 0.00000 0.00125 0.00138 1.99990 A19 2.10600 0.00000 0.00000 -0.00469 -0.00467 2.10133 A20 1.78544 -0.00001 0.00000 -0.01099 -0.01133 1.77411 A21 2.09502 0.00000 0.00000 0.00087 0.00108 2.09610 A22 1.99827 -0.00002 0.00000 -0.00078 -0.00104 1.99723 A23 2.10539 0.00003 0.00000 0.00684 0.00683 2.11222 A24 1.90490 -0.00002 0.00000 -0.00723 -0.00799 1.89690 A25 2.09412 0.00000 0.00000 -0.00033 -0.00036 2.09376 A26 2.09525 0.00000 0.00000 0.00132 0.00141 2.09665 A27 2.29581 -0.00002 0.00000 -0.00787 -0.00927 2.28654 A28 1.72703 0.00000 0.00000 -0.02625 -0.02666 1.70037 A29 1.11514 -0.00002 0.00000 -0.00511 -0.00482 1.11031 A30 2.07665 0.00000 0.00000 0.03354 0.03333 2.10998 A31 2.08737 -0.00001 0.00000 -0.03698 -0.03670 2.05067 A32 1.50657 -0.00002 0.00000 -0.00772 -0.00740 1.49917 A33 1.01712 0.00000 0.00000 -0.00535 -0.00499 1.01213 A34 1.58492 0.00001 0.00000 -0.00488 -0.00466 1.58026 A35 1.59321 0.00001 0.00000 0.00633 0.00671 1.59992 A36 2.00978 0.00001 0.00000 0.00175 0.00176 2.01153 A37 1.40656 0.00002 0.00000 -0.01992 -0.01942 1.38714 A38 1.30281 -0.00001 0.00000 0.01168 0.01203 1.31484 A39 1.35793 0.00000 0.00000 0.02315 0.02360 1.38153 A40 2.04092 0.00001 0.00000 0.01166 0.01150 2.05242 A41 0.71025 0.00000 0.00000 -0.00294 -0.00296 0.70729 A42 2.07103 0.00002 0.00000 0.00280 0.00285 2.07388 A43 2.12991 -0.00001 0.00000 -0.00152 -0.00162 2.12828 A44 2.05805 -0.00001 0.00000 -0.00006 -0.00005 2.05800 A45 2.12943 0.00004 0.00000 0.00314 0.00309 2.13252 A46 2.07162 -0.00004 0.00000 -0.00498 -0.00497 2.06665 A47 2.05798 0.00000 0.00000 0.00191 0.00192 2.05990 D1 2.99863 0.00000 0.00000 -0.04179 -0.04187 2.95675 D2 -1.27396 -0.00001 0.00000 -0.04230 -0.04262 -1.31659 D3 -1.79015 0.00000 0.00000 0.03839 0.03859 -1.75156 D4 -0.00007 -0.00001 0.00000 0.02729 0.02729 0.02722 D5 2.69200 0.00000 0.00000 0.03467 0.03489 2.72688 D6 -1.83286 -0.00001 0.00000 0.06560 0.06547 -1.76739 D7 -1.35050 0.00001 0.00000 0.02840 0.02831 -1.32219 D8 1.79946 0.00000 0.00000 0.03404 0.03408 1.83353 D9 -2.69365 0.00000 0.00000 0.02294 0.02278 -2.67087 D10 -0.00158 0.00001 0.00000 0.03032 0.03038 0.02880 D11 1.75675 0.00000 0.00000 0.06124 0.06095 1.81771 D12 2.23911 0.00002 0.00000 0.02405 0.02380 2.26291 D13 0.03933 0.00000 0.00000 0.08466 0.08482 0.12415 D14 1.82941 0.00000 0.00000 0.07356 0.07352 1.90293 D15 -1.76171 0.00001 0.00000 0.08094 0.08112 -1.68059 D16 -0.00337 0.00000 0.00000 0.11187 0.11169 0.10832 D17 0.47898 0.00002 0.00000 0.07467 0.07454 0.55352 D18 -0.44098 0.00001 0.00000 0.05301 0.05326 -0.38772 D19 1.34910 0.00000 0.00000 0.04191 0.04196 1.39107 D20 -2.24202 0.00001 0.00000 0.04929 0.04956 -2.19246 D21 -0.48368 0.00000 0.00000 0.08022 0.08014 -0.40355 D22 -0.00132 0.00002 0.00000 0.04302 0.04298 0.04166 D23 3.03747 0.00000 0.00000 0.00105 0.00121 3.03868 D24 -1.93119 0.00000 0.00000 -0.03082 -0.03098 -1.96218 D25 1.71900 0.00000 0.00000 -0.02781 -0.02773 1.69126 D26 3.00600 -0.00001 0.00000 0.00324 0.00340 3.00939 D27 -2.72898 0.00001 0.00000 0.00249 0.00260 -2.72638 D28 0.84065 -0.00001 0.00000 0.01716 0.01720 0.85785 D29 2.15517 -0.00001 0.00000 -0.01470 -0.01500 2.14017 D30 -0.47783 -0.00001 0.00000 -0.01170 -0.01174 -0.48957 D31 0.80917 -0.00001 0.00000 0.01935 0.01939 0.82856 D32 1.35738 0.00001 0.00000 0.01861 0.01859 1.37598 D33 -1.30664 0.00000 0.00000 0.02530 0.02533 -1.28131 D34 0.00788 0.00000 0.00000 -0.00656 -0.00687 0.00101 D35 -2.62511 0.00000 0.00000 -0.00356 -0.00362 -2.62873 D36 -1.33811 -0.00001 0.00000 0.02749 0.02751 -1.31060 D37 -0.78990 0.00001 0.00000 0.02674 0.02672 -0.76318 D38 1.89170 0.00000 0.00000 -0.00219 -0.00205 1.88965 D39 -1.01031 0.00000 0.00000 -0.00809 -0.00785 -1.01816 D40 2.22884 -0.00001 0.00000 -0.01824 -0.01833 2.21051 D41 -0.67317 -0.00001 0.00000 -0.02415 -0.02413 -0.69730 D42 -0.11418 -0.00001 0.00000 0.00460 0.00483 -0.10935 D43 -3.01619 -0.00001 0.00000 -0.00130 -0.00097 -3.01716 D44 -2.80400 0.00002 0.00000 0.00970 0.00959 -2.79442 D45 0.57717 0.00001 0.00000 0.00380 0.00379 0.58096 D46 -0.86210 0.00001 0.00000 -0.05383 -0.05372 -0.91582 D47 -0.86354 0.00001 0.00000 -0.00684 -0.00678 -0.87031 D48 -2.99617 0.00002 0.00000 -0.04972 -0.04958 -3.04575 D49 1.27672 0.00001 0.00000 -0.05149 -0.05135 1.22537 D50 1.01088 0.00000 0.00000 0.00237 0.00220 1.01308 D51 -1.89138 0.00001 0.00000 0.00184 0.00178 -1.88960 D52 3.01613 0.00000 0.00000 0.00198 0.00176 3.01789 D53 0.11387 0.00001 0.00000 0.00144 0.00134 0.11521 D54 -0.57907 0.00000 0.00000 0.01934 0.01935 -0.55972 D55 2.80185 0.00001 0.00000 0.01881 0.01893 2.82079 D56 -0.00066 0.00001 0.00000 0.02002 0.02006 0.01940 D57 2.90339 0.00000 0.00000 0.01964 0.01957 2.92296 D58 -2.90437 0.00000 0.00000 0.01378 0.01392 -2.89044 D59 -0.00032 -0.00001 0.00000 0.01341 0.01344 0.01312 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.095918 0.001800 NO RMS Displacement 0.024774 0.001200 NO Predicted change in Energy=-5.783267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118698 -0.413979 0.010441 2 6 0 2.156561 -0.329127 0.069452 3 6 0 1.114311 2.347045 0.034616 4 6 0 -0.626765 0.872834 0.053335 5 1 0 -0.103904 -0.960493 -0.928530 6 1 0 -0.118257 -1.030247 0.902106 7 1 0 -1.034501 1.326979 -0.848623 8 1 0 -1.003152 1.280220 0.988782 9 1 0 0.648519 3.327247 0.102653 10 1 0 2.458279 -1.368834 0.169306 11 6 0 2.391921 0.563312 1.099366 12 1 0 2.786250 0.185530 2.041713 13 6 0 1.890357 1.875287 1.075106 14 1 0 1.931145 2.455744 1.995601 15 1 0 2.078842 0.021293 -0.952151 16 1 0 1.260791 1.989357 -0.978675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277605 0.000000 3 C 3.023930 2.872176 0.000000 4 C 1.384146 3.031811 2.281446 0.000000 5 H 1.086537 2.550352 3.653971 2.144419 0.000000 6 H 1.083906 2.521840 3.698360 2.144927 1.832021 7 H 2.146537 3.710583 2.537329 1.089047 2.470814 8 H 2.147026 3.663188 2.555817 1.087516 3.083104 9 H 3.820196 3.955295 1.087376 2.766392 4.473722 10 H 2.752780 1.087196 3.953751 3.815236 2.817227 11 C 2.905867 1.382955 2.438786 3.209743 3.558579 12 H 3.595024 2.133352 3.390570 4.009327 4.299849 13 C 3.226539 2.437549 1.381095 2.895658 4.004158 14 H 4.046978 3.393577 2.127086 3.580629 4.935853 15 H 2.438284 1.082824 2.704283 3.009391 2.393500 16 H 2.942340 2.697470 1.084507 2.423744 3.250618 6 7 8 9 10 6 H 0.000000 7 H 3.075885 0.000000 8 H 2.475643 1.838267 0.000000 9 H 4.496090 2.781826 2.775529 0.000000 10 H 2.700033 4.528035 4.435148 5.033175 0.000000 11 C 2.979821 4.014749 3.471700 3.416462 2.145368 12 H 3.348578 4.924945 4.082472 4.266172 2.455508 13 C 3.536465 3.543469 2.955326 2.143831 3.415748 14 H 4.189023 4.261312 3.317475 2.447018 4.270904 15 H 3.061250 3.377638 3.853674 3.753367 1.825950 16 H 3.815380 2.392493 3.082077 1.825951 3.745569 11 12 13 14 15 11 C 0.000000 12 H 1.089143 0.000000 13 C 1.404789 2.142949 0.000000 14 H 2.144026 2.426356 1.088993 0.000000 15 H 2.144883 3.080685 2.753651 3.825913 0.000000 16 H 2.762483 3.834522 2.151136 3.084350 2.131475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589883 -0.680463 -0.203053 2 6 0 -0.444119 -1.442667 0.482049 3 6 0 -0.458307 1.429402 0.502309 4 6 0 1.568646 0.702670 -0.251561 5 1 0 2.089741 -1.187003 0.617997 6 1 0 1.499213 -1.259689 -1.114716 7 1 0 2.074667 1.281803 0.519524 8 1 0 1.433931 1.213550 -1.202110 9 1 0 -0.417902 2.511826 0.406850 10 1 0 -0.378195 -2.520973 0.359963 11 6 0 -1.314153 -0.707765 -0.302504 12 1 0 -1.849006 -1.211277 -1.106644 13 6 0 -1.326838 0.696829 -0.282811 14 1 0 -1.880692 1.214507 -1.064578 15 1 0 -0.148641 -1.080985 1.458976 16 1 0 -0.113786 1.050205 1.458170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3419404 3.4513114 2.2559844 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9765011916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543796218 A.U. after 12 cycles Convg = 0.6136D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398160 -0.000598241 0.000436004 2 6 0.001162488 0.000105693 0.001457338 3 6 -0.000663956 0.000554420 -0.001329786 4 6 -0.001990485 0.001394036 -0.000165108 5 1 0.000030488 0.000041396 0.000043266 6 1 -0.000090899 0.000045714 0.000122159 7 1 0.001081418 -0.000356737 0.001635769 8 1 0.000594440 -0.000852973 -0.002071725 9 1 0.000018397 -0.000038042 0.000127654 10 1 0.000045051 -0.000007382 -0.000016199 11 6 0.001238320 -0.002650882 -0.000758098 12 1 -0.000024023 -0.000143067 -0.000081162 13 6 -0.000598439 0.002397955 0.000780267 14 1 0.000075695 -0.000135410 0.000239499 15 1 -0.000760326 -0.000003047 -0.000926502 16 1 0.000279988 0.000246566 0.000506622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650882 RMS 0.000910947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002498352 RMS 0.000400781 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 23 24 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05282 0.00088 0.00334 0.00689 0.00949 Eigenvalues --- 0.00955 0.01132 0.01268 0.01455 0.01623 Eigenvalues --- 0.01826 0.02009 0.02405 0.02494 0.03191 Eigenvalues --- 0.03354 0.03462 0.03948 0.04066 0.05565 Eigenvalues --- 0.06399 0.06964 0.07505 0.09427 0.09672 Eigenvalues --- 0.10103 0.11167 0.14573 0.22755 0.23684 Eigenvalues --- 0.24524 0.25388 0.27522 0.28202 0.29114 Eigenvalues --- 0.29694 0.29870 0.31477 0.39387 0.40089 Eigenvalues --- 0.40485 0.42076 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R7 1 0.43088 0.42047 0.27796 0.26120 0.20328 D44 R18 R20 D34 D45 1 -0.18896 0.18468 0.18464 -0.16509 -0.16434 RFO step: Lambda0=2.136630047D-05 Lambda=-2.05476508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02032370 RMS(Int)= 0.00032899 Iteration 2 RMS(Cart)= 0.00031643 RMS(Int)= 0.00017287 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30405 0.00033 0.00000 -0.00643 -0.00643 4.29762 R2 2.61566 0.00040 0.00000 0.00336 0.00342 2.61908 R3 2.05326 -0.00006 0.00000 -0.00044 -0.00044 2.05282 R4 2.04829 0.00007 0.00000 0.00049 0.00049 2.04877 R5 5.20200 0.00016 0.00000 0.00385 0.00406 5.20606 R6 4.60769 -0.00013 0.00000 -0.02428 -0.02423 4.58345 R7 5.72929 0.00052 0.00000 -0.01044 -0.01094 5.71836 R8 2.05450 -0.00006 0.00000 0.00010 0.00010 2.05461 R9 2.61341 -0.00075 0.00000 -0.00002 0.00010 2.61351 R10 2.04624 0.00071 0.00000 0.00220 0.00224 2.04849 R11 4.31131 0.00021 0.00000 -0.01991 -0.02007 4.29124 R12 2.05484 -0.00021 0.00000 -0.00037 -0.00023 2.05462 R13 2.60989 0.00089 0.00000 0.00377 0.00393 2.61382 R14 2.04942 -0.00030 0.00000 -0.00096 -0.00090 2.04852 R15 2.05800 -0.00191 0.00000 -0.00543 -0.00543 2.05257 R16 2.05511 -0.00231 0.00000 -0.00653 -0.00653 2.04858 R17 5.22772 0.00013 0.00000 -0.02733 -0.02731 5.20041 R18 4.58021 0.00017 0.00000 0.00130 0.00131 4.58152 R19 2.05818 -0.00003 0.00000 -0.00010 -0.00010 2.05809 R20 2.65467 0.00250 0.00000 0.00440 0.00467 2.65933 R21 2.05790 0.00013 0.00000 0.00017 0.00017 2.05806 A1 1.59833 0.00000 0.00000 -0.01208 -0.01215 1.58618 A2 1.57026 0.00003 0.00000 0.02016 0.02038 1.59064 A3 2.09370 -0.00006 0.00000 0.00040 0.00049 2.09419 A4 2.09814 0.00003 0.00000 -0.00247 -0.00249 2.09564 A5 2.29737 -0.00005 0.00000 -0.00217 -0.00289 2.29448 A6 1.74883 -0.00014 0.00000 -0.01907 -0.01921 1.72962 A7 2.00968 0.00004 0.00000 0.00048 0.00045 2.01013 A8 1.43302 0.00001 0.00000 -0.02282 -0.02271 1.41030 A9 1.30400 -0.00009 0.00000 -0.00254 -0.00241 1.30159 A10 1.32320 0.00006 0.00000 0.03035 0.03054 1.35375 A11 2.01075 0.00020 0.00000 0.02664 0.02665 2.03740 A12 0.70902 0.00013 0.00000 0.00067 0.00065 0.70967 A13 1.78580 0.00025 0.00000 0.00005 -0.00026 1.78554 A14 2.25802 -0.00003 0.00000 0.01076 0.01059 2.26862 A15 1.47501 0.00026 0.00000 0.01046 0.01030 1.48531 A16 1.37025 -0.00038 0.00000 -0.02474 -0.02464 1.34561 A17 2.09613 -0.00016 0.00000 -0.00139 -0.00143 2.09470 A18 1.99990 0.00011 0.00000 -0.00148 -0.00139 1.99851 A19 2.10133 0.00013 0.00000 0.00466 0.00467 2.10600 A20 1.77411 -0.00001 0.00000 0.01045 0.01023 1.78434 A21 2.09610 -0.00003 0.00000 -0.00138 -0.00121 2.09489 A22 1.99723 0.00024 0.00000 0.00108 0.00087 1.99811 A23 2.11222 -0.00024 0.00000 -0.00630 -0.00635 2.10586 A24 1.89690 0.00031 0.00000 0.00789 0.00739 1.90429 A25 2.09376 0.00008 0.00000 0.00039 0.00035 2.09411 A26 2.09665 -0.00001 0.00000 -0.00172 -0.00165 2.09501 A27 2.28654 0.00025 0.00000 0.00991 0.00899 2.29553 A28 1.70037 0.00023 0.00000 0.02238 0.02210 1.72247 A29 1.11031 0.00031 0.00000 0.00417 0.00434 1.11465 A30 2.10998 0.00001 0.00000 -0.02699 -0.02714 2.08284 A31 2.05067 0.00005 0.00000 0.03040 0.03061 2.08128 A32 1.49917 0.00026 0.00000 0.00669 0.00689 1.50606 A33 1.01213 0.00018 0.00000 0.00402 0.00424 1.01637 A34 1.58026 -0.00026 0.00000 0.00278 0.00292 1.58318 A35 1.59992 -0.00008 0.00000 -0.00425 -0.00400 1.59592 A36 2.01153 -0.00007 0.00000 -0.00163 -0.00164 2.00989 A37 1.38714 -0.00022 0.00000 0.01437 0.01470 1.40184 A38 1.31484 -0.00008 0.00000 -0.01068 -0.01046 1.30438 A39 1.38153 -0.00007 0.00000 -0.01841 -0.01812 1.36340 A40 2.05242 -0.00015 0.00000 -0.00755 -0.00766 2.04476 A41 0.70729 -0.00006 0.00000 0.00303 0.00300 0.71029 A42 2.07388 -0.00023 0.00000 -0.00260 -0.00255 2.07132 A43 2.12828 0.00009 0.00000 0.00163 0.00154 2.12982 A44 2.05800 0.00010 0.00000 -0.00004 -0.00002 2.05798 A45 2.13252 -0.00048 0.00000 -0.00295 -0.00300 2.12952 A46 2.06665 0.00050 0.00000 0.00463 0.00465 2.07130 A47 2.05990 -0.00003 0.00000 -0.00186 -0.00184 2.05806 D1 2.95675 0.00010 0.00000 0.03280 0.03273 2.98948 D2 -1.31659 0.00014 0.00000 0.03373 0.03350 -1.28309 D3 -1.75156 0.00006 0.00000 -0.03017 -0.03004 -1.78160 D4 0.02722 -0.00001 0.00000 -0.02132 -0.02132 0.00591 D5 2.72688 -0.00004 0.00000 -0.02936 -0.02921 2.69767 D6 -1.76739 0.00005 0.00000 -0.05169 -0.05182 -1.81921 D7 -1.32219 -0.00005 0.00000 -0.02156 -0.02160 -1.34379 D8 1.83353 0.00004 0.00000 -0.02620 -0.02617 1.80737 D9 -2.67087 -0.00003 0.00000 -0.01734 -0.01744 -2.68831 D10 0.02880 -0.00006 0.00000 -0.02538 -0.02534 0.00346 D11 1.81771 0.00003 0.00000 -0.04772 -0.04795 1.76976 D12 2.26291 -0.00007 0.00000 -0.01759 -0.01773 2.24518 D13 0.12415 -0.00004 0.00000 -0.06824 -0.06810 0.05604 D14 1.90293 -0.00011 0.00000 -0.05938 -0.05938 1.84355 D15 -1.68059 -0.00014 0.00000 -0.06742 -0.06728 -1.74787 D16 0.10832 -0.00005 0.00000 -0.08976 -0.08989 0.01843 D17 0.55352 -0.00015 0.00000 -0.05963 -0.05967 0.49385 D18 -0.38772 -0.00013 0.00000 -0.04359 -0.04342 -0.43114 D19 1.39107 -0.00020 0.00000 -0.03474 -0.03470 1.35637 D20 -2.19246 -0.00023 0.00000 -0.04278 -0.04260 -2.23505 D21 -0.40355 -0.00014 0.00000 -0.06511 -0.06521 -0.46875 D22 0.04166 -0.00024 0.00000 -0.03498 -0.03499 0.00667 D23 3.03868 0.00010 0.00000 -0.00194 -0.00181 3.03687 D24 -1.96218 -0.00001 0.00000 0.02381 0.02370 -1.93848 D25 1.69126 0.00004 0.00000 0.01990 0.01995 1.71121 D26 3.00939 0.00009 0.00000 -0.00382 -0.00368 3.00571 D27 -2.72638 -0.00011 0.00000 -0.00302 -0.00294 -2.72932 D28 0.85785 0.00009 0.00000 -0.01472 -0.01469 0.84316 D29 2.14017 -0.00003 0.00000 0.01103 0.01082 2.15099 D30 -0.48957 0.00002 0.00000 0.00712 0.00707 -0.48250 D31 0.82856 0.00008 0.00000 -0.01660 -0.01656 0.81200 D32 1.37598 -0.00013 0.00000 -0.01580 -0.01582 1.36016 D33 -1.28131 -0.00007 0.00000 -0.02247 -0.02245 -1.30375 D34 0.00101 -0.00018 0.00000 0.00328 0.00306 0.00408 D35 -2.62873 -0.00013 0.00000 -0.00063 -0.00069 -2.62941 D36 -1.31060 -0.00007 0.00000 -0.02435 -0.02432 -1.33491 D37 -0.76318 -0.00028 0.00000 -0.02355 -0.02357 -0.78676 D38 1.88965 0.00004 0.00000 0.00326 0.00334 1.89300 D39 -1.01816 0.00020 0.00000 0.00834 0.00849 -1.00967 D40 2.21051 0.00011 0.00000 0.01645 0.01639 2.22690 D41 -0.69730 0.00028 0.00000 0.02153 0.02153 -0.67577 D42 -0.10935 0.00002 0.00000 -0.00352 -0.00337 -0.11272 D43 -3.01716 0.00019 0.00000 0.00156 0.00178 -3.01539 D44 -2.79442 -0.00021 0.00000 -0.00762 -0.00769 -2.80210 D45 0.58096 -0.00004 0.00000 -0.00253 -0.00254 0.57842 D46 -0.91582 0.00000 0.00000 0.04331 0.04336 -0.87246 D47 -0.87031 0.00001 0.00000 0.00553 0.00555 -0.86476 D48 -3.04575 -0.00005 0.00000 0.04000 0.04009 -3.00567 D49 1.22537 0.00003 0.00000 0.04164 0.04173 1.26710 D50 1.01308 -0.00011 0.00000 -0.00106 -0.00116 1.01191 D51 -1.88960 -0.00002 0.00000 -0.00001 -0.00005 -1.88965 D52 3.01789 -0.00009 0.00000 -0.00073 -0.00086 3.01702 D53 0.11521 0.00000 0.00000 0.00031 0.00025 0.11546 D54 -0.55972 -0.00011 0.00000 -0.01806 -0.01804 -0.57776 D55 2.82079 -0.00002 0.00000 -0.01702 -0.01693 2.80386 D56 0.01940 -0.00018 0.00000 -0.01749 -0.01746 0.00194 D57 2.92296 -0.00020 0.00000 -0.01768 -0.01772 2.90525 D58 -2.89044 0.00002 0.00000 -0.01212 -0.01202 -2.90247 D59 0.01312 0.00000 0.00000 -0.01231 -0.01228 0.00084 Item Value Threshold Converged? Maximum Force 0.002498 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.078631 0.001800 NO RMS Displacement 0.020328 0.001200 NO Predicted change in Energy=-9.889500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118395 -0.414988 0.029698 2 6 0 2.153942 -0.327983 0.059736 3 6 0 1.106850 2.348432 0.047027 4 6 0 -0.622035 0.876216 0.033665 5 1 0 -0.100975 -0.988156 -0.892924 6 1 0 -0.129347 -1.005173 0.939079 7 1 0 -1.004222 1.312616 -0.884625 8 1 0 -1.024694 1.298774 0.947173 9 1 0 0.632812 3.323621 0.127141 10 1 0 2.464345 -1.365987 0.150908 11 6 0 2.401236 0.561133 1.089798 12 1 0 2.810863 0.178414 2.023529 13 6 0 1.889514 1.872039 1.083201 14 1 0 1.929039 2.439540 2.011898 15 1 0 2.051856 0.022816 -0.960852 16 1 0 1.270911 2.010855 -0.969954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.274200 0.000000 3 C 3.022915 2.873980 0.000000 4 C 1.385957 3.026024 2.270824 0.000000 5 H 1.086304 2.535358 3.670854 2.146148 0.000000 6 H 1.084165 2.538747 3.683830 2.145260 1.832302 7 H 2.145994 3.682035 2.529331 1.086171 2.471736 8 H 2.144788 3.679348 2.540772 1.084060 3.077216 9 H 3.814578 3.956336 1.087256 2.751940 4.491147 10 H 2.754930 1.087251 3.956071 3.816669 2.795212 11 C 2.902613 1.383007 2.440746 3.217896 3.548597 12 H 3.592777 2.131775 3.393994 4.028805 4.283151 13 C 3.220569 2.440799 1.383174 2.898459 4.005975 14 H 4.033539 3.394216 2.131904 3.586832 4.930319 15 H 2.425459 1.084012 2.705059 2.977759 2.379362 16 H 2.968870 2.703733 1.084031 2.424438 3.298799 6 7 8 9 10 6 H 0.000000 7 H 3.076272 0.000000 8 H 2.471818 1.831964 0.000000 9 H 4.469742 2.783468 2.742223 0.000000 10 H 2.734710 4.503133 4.461881 5.034631 0.000000 11 C 2.979912 4.007519 3.507342 3.418387 2.144596 12 H 3.349887 4.929366 4.138266 4.269956 2.451930 13 C 3.517800 3.543868 2.973171 2.144864 3.418248 14 H 4.153786 4.273619 3.340587 2.452368 4.269880 15 H 3.069877 3.317983 3.838461 3.754029 1.826180 16 H 3.834261 2.381397 3.074449 1.825964 3.752823 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 C 1.407259 2.145103 0.000000 14 H 2.145146 2.427023 1.089081 0.000000 15 H 2.148724 3.083315 2.761183 3.833129 0.000000 16 H 2.760780 3.832784 2.148810 3.083560 2.135944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577344 -0.695228 -0.223803 2 6 0 -0.451146 -1.437371 0.487843 3 6 0 -0.442918 1.436594 0.491663 4 6 0 1.576517 0.690710 -0.230958 5 1 0 2.074412 -1.233754 0.578050 6 1 0 1.475772 -1.243349 -1.153674 7 1 0 2.077609 1.237930 0.562279 8 1 0 1.471045 1.228431 -1.166328 9 1 0 -0.388069 2.517093 0.383777 10 1 0 -0.400219 -2.517515 0.374658 11 6 0 -1.324481 -0.700489 -0.291258 12 1 0 -1.873192 -1.207648 -1.083614 13 6 0 -1.321324 0.706764 -0.288671 14 1 0 -1.868379 1.219365 -1.078651 15 1 0 -0.130847 -1.071183 1.456552 16 1 0 -0.122082 1.064743 1.458055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409273 3.4570806 2.2552426 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9757300644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543894969 A.U. after 12 cycles Convg = 0.5725D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009032 0.000010459 0.000083216 2 6 0.000018570 0.000014335 0.000047259 3 6 0.000054996 -0.000038336 0.000100424 4 6 0.000038918 -0.000110946 -0.000100687 5 1 -0.000020539 -0.000007144 0.000015195 6 1 0.000005848 0.000008365 0.000004896 7 1 0.000013035 0.000050995 -0.000070799 8 1 -0.000056573 0.000041835 0.000079587 9 1 -0.000022590 0.000032297 0.000016593 10 1 0.000015836 -0.000031155 -0.000031755 11 6 -0.000014916 0.000034167 -0.000064340 12 1 -0.000010370 -0.000006853 -0.000000007 13 6 -0.000016559 -0.000023766 -0.000072654 14 1 -0.000006880 0.000006509 -0.000004626 15 1 -0.000017746 -0.000006665 -0.000002669 16 1 0.000009939 0.000025902 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110946 RMS 0.000042192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103403 RMS 0.000016619 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05177 0.00076 0.00355 0.00656 0.00943 Eigenvalues --- 0.00950 0.01107 0.01258 0.01463 0.01623 Eigenvalues --- 0.01825 0.02010 0.02404 0.02499 0.03193 Eigenvalues --- 0.03357 0.03475 0.03941 0.04071 0.05575 Eigenvalues --- 0.06410 0.06978 0.07515 0.09418 0.09678 Eigenvalues --- 0.10113 0.11203 0.14577 0.22755 0.23702 Eigenvalues --- 0.24535 0.25499 0.27604 0.28260 0.29115 Eigenvalues --- 0.29721 0.29871 0.31729 0.39443 0.40091 Eigenvalues --- 0.40518 0.42074 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R7 1 0.42908 0.41669 0.26933 0.26601 0.19851 R18 D44 R20 D34 D45 1 0.19411 -0.18839 0.18137 -0.17691 -0.16698 RFO step: Lambda0=1.136213418D-08 Lambda=-4.63811456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00557593 RMS(Int)= 0.00002785 Iteration 2 RMS(Cart)= 0.00002682 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29762 0.00000 0.00000 -0.00540 -0.00541 4.29221 R2 2.61908 0.00000 0.00000 -0.00009 -0.00008 2.61899 R3 2.05282 -0.00001 0.00000 -0.00005 -0.00005 2.05276 R4 2.04877 0.00000 0.00000 0.00007 0.00007 2.04884 R5 5.20606 0.00001 0.00000 -0.00467 -0.00465 5.20142 R6 4.58345 0.00000 0.00000 -0.00202 -0.00202 4.58143 R7 5.71836 0.00000 0.00000 -0.00457 -0.00461 5.71375 R8 2.05461 0.00002 0.00000 0.00020 0.00020 2.05481 R9 2.61351 -0.00004 0.00000 0.00012 0.00013 2.61363 R10 2.04849 -0.00001 0.00000 -0.00020 -0.00018 2.04831 R11 4.29124 0.00000 0.00000 0.00517 0.00516 4.29639 R12 2.05462 0.00003 0.00000 0.00021 0.00022 2.05483 R13 2.61382 -0.00008 0.00000 -0.00074 -0.00072 2.61309 R14 2.04852 0.00000 0.00000 -0.00001 0.00001 2.04853 R15 2.05257 0.00008 0.00000 0.00085 0.00085 2.05341 R16 2.04858 0.00010 0.00000 0.00106 0.00106 2.04963 R17 5.20041 0.00000 0.00000 0.00477 0.00477 5.20519 R18 4.58152 0.00001 0.00000 0.00107 0.00107 4.58259 R19 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05807 R20 2.65933 -0.00002 0.00000 -0.00064 -0.00062 2.65871 R21 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 A1 1.58618 0.00000 0.00000 -0.00252 -0.00252 1.58366 A2 1.59064 0.00001 0.00000 0.00389 0.00390 1.59454 A3 2.09419 0.00000 0.00000 -0.00015 -0.00014 2.09404 A4 2.09564 0.00000 0.00000 -0.00027 -0.00027 2.09537 A5 2.29448 0.00000 0.00000 0.00114 0.00108 2.29555 A6 1.72962 0.00000 0.00000 -0.00504 -0.00504 1.72458 A7 2.01013 0.00000 0.00000 -0.00026 -0.00027 2.00986 A8 1.41030 -0.00001 0.00000 -0.00643 -0.00642 1.40388 A9 1.30159 0.00000 0.00000 0.00163 0.00165 1.30324 A10 1.35375 0.00001 0.00000 0.00689 0.00691 1.36066 A11 2.03740 0.00001 0.00000 0.00543 0.00542 2.04282 A12 0.70967 0.00000 0.00000 0.00056 0.00057 0.71024 A13 1.78554 -0.00002 0.00000 -0.00099 -0.00102 1.78452 A14 2.26862 0.00000 0.00000 0.00108 0.00106 2.26967 A15 1.48531 -0.00002 0.00000 0.00288 0.00287 1.48818 A16 1.34561 0.00000 0.00000 -0.00402 -0.00401 1.34160 A17 2.09470 0.00002 0.00000 0.00024 0.00024 2.09494 A18 1.99851 0.00000 0.00000 -0.00015 -0.00015 1.99836 A19 2.10600 -0.00001 0.00000 -0.00035 -0.00034 2.10566 A20 1.78434 -0.00001 0.00000 0.00073 0.00070 1.78504 A21 2.09489 0.00001 0.00000 0.00021 0.00020 2.09509 A22 1.99811 -0.00001 0.00000 0.00013 0.00013 1.99823 A23 2.10586 0.00001 0.00000 0.00012 0.00014 2.10600 A24 1.90429 0.00000 0.00000 -0.00002 -0.00006 1.90423 A25 2.09411 0.00000 0.00000 0.00008 0.00008 2.09419 A26 2.09501 0.00000 0.00000 0.00052 0.00053 2.09554 A27 2.29553 0.00001 0.00000 -0.00079 -0.00087 2.29466 A28 1.72247 0.00001 0.00000 0.00521 0.00518 1.72766 A29 1.11465 0.00000 0.00000 0.00041 0.00043 1.11508 A30 2.08284 -0.00001 0.00000 -0.00798 -0.00798 2.07486 A31 2.08128 0.00001 0.00000 0.00728 0.00728 2.08857 A32 1.50606 0.00001 0.00000 0.00005 0.00007 1.50613 A33 1.01637 0.00001 0.00000 0.00105 0.00107 1.01745 A34 1.58318 0.00000 0.00000 0.00189 0.00191 1.58509 A35 1.59592 0.00000 0.00000 -0.00364 -0.00362 1.59230 A36 2.00989 0.00000 0.00000 0.00015 0.00015 2.01004 A37 1.40184 0.00000 0.00000 0.00591 0.00594 1.40778 A38 1.30438 -0.00001 0.00000 -0.00246 -0.00243 1.30194 A39 1.36340 -0.00001 0.00000 -0.00687 -0.00684 1.35656 A40 2.04476 0.00000 0.00000 -0.00513 -0.00514 2.03962 A41 0.71029 0.00000 0.00000 -0.00050 -0.00050 0.70979 A42 2.07132 -0.00001 0.00000 -0.00026 -0.00026 2.07106 A43 2.12982 0.00002 0.00000 0.00006 0.00006 2.12988 A44 2.05798 0.00000 0.00000 -0.00001 -0.00002 2.05796 A45 2.12952 0.00002 0.00000 0.00043 0.00044 2.12997 A46 2.07130 -0.00002 0.00000 -0.00037 -0.00038 2.07093 A47 2.05806 0.00000 0.00000 0.00010 0.00010 2.05816 D1 2.98948 0.00000 0.00000 0.01143 0.01143 3.00091 D2 -1.28309 0.00000 0.00000 0.01120 0.01119 -1.27190 D3 -1.78160 -0.00001 0.00000 -0.01117 -0.01116 -1.79276 D4 0.00591 -0.00001 0.00000 -0.00878 -0.00878 -0.00287 D5 2.69767 -0.00001 0.00000 -0.00685 -0.00684 2.69084 D6 -1.81921 -0.00002 0.00000 -0.01749 -0.01747 -1.83669 D7 -1.34379 -0.00001 0.00000 -0.00884 -0.00886 -1.35265 D8 1.80737 -0.00001 0.00000 -0.00939 -0.00939 1.79798 D9 -2.68831 -0.00001 0.00000 -0.00699 -0.00700 -2.69531 D10 0.00346 0.00000 0.00000 -0.00506 -0.00506 -0.00160 D11 1.76976 -0.00001 0.00000 -0.01571 -0.01570 1.75406 D12 2.24518 0.00000 0.00000 -0.00706 -0.00708 2.23810 D13 0.05604 -0.00002 0.00000 -0.02052 -0.02053 0.03552 D14 1.84355 -0.00002 0.00000 -0.01812 -0.01815 1.82541 D15 -1.74787 -0.00001 0.00000 -0.01619 -0.01620 -1.76407 D16 0.01843 -0.00002 0.00000 -0.02684 -0.02684 -0.00841 D17 0.49385 -0.00001 0.00000 -0.01819 -0.01822 0.47563 D18 -0.43114 -0.00001 0.00000 -0.01209 -0.01207 -0.44321 D19 1.35637 -0.00001 0.00000 -0.00970 -0.00968 1.34668 D20 -2.23505 -0.00001 0.00000 -0.00776 -0.00774 -2.24279 D21 -0.46875 -0.00002 0.00000 -0.01841 -0.01838 -0.48713 D22 0.00667 -0.00001 0.00000 -0.00976 -0.00976 -0.00309 D23 3.03687 0.00000 0.00000 0.00067 0.00067 3.03754 D24 -1.93848 0.00000 0.00000 0.00873 0.00872 -1.92977 D25 1.71121 0.00000 0.00000 0.00988 0.00988 1.72109 D26 3.00571 0.00000 0.00000 0.00023 0.00023 3.00594 D27 -2.72932 0.00000 0.00000 0.00037 0.00037 -2.72895 D28 0.84316 -0.00001 0.00000 -0.00300 -0.00299 0.84017 D29 2.15099 -0.00001 0.00000 0.00506 0.00505 2.15604 D30 -0.48250 -0.00001 0.00000 0.00621 0.00622 -0.47628 D31 0.81200 -0.00001 0.00000 -0.00343 -0.00344 0.80856 D32 1.36016 -0.00001 0.00000 -0.00330 -0.00330 1.35686 D33 -1.30375 0.00000 0.00000 -0.00270 -0.00270 -1.30645 D34 0.00408 0.00000 0.00000 0.00537 0.00535 0.00943 D35 -2.62941 0.00000 0.00000 0.00651 0.00652 -2.62290 D36 -1.33491 -0.00001 0.00000 -0.00313 -0.00314 -1.33806 D37 -0.78676 -0.00001 0.00000 -0.00300 -0.00300 -0.78975 D38 1.89300 0.00000 0.00000 -0.00281 -0.00280 1.89019 D39 -1.00967 0.00000 0.00000 -0.00177 -0.00175 -1.01142 D40 2.22690 0.00000 0.00000 0.00115 0.00114 2.22804 D41 -0.67577 0.00000 0.00000 0.00219 0.00219 -0.67358 D42 -0.11272 0.00000 0.00000 -0.00237 -0.00235 -0.11507 D43 -3.01539 0.00000 0.00000 -0.00132 -0.00130 -3.01669 D44 -2.80210 -0.00001 0.00000 -0.00169 -0.00170 -2.80380 D45 0.57842 -0.00001 0.00000 -0.00065 -0.00065 0.57777 D46 -0.87246 0.00002 0.00000 0.01305 0.01305 -0.85941 D47 -0.86476 0.00001 0.00000 0.00175 0.00176 -0.86300 D48 -3.00567 0.00001 0.00000 0.01217 0.01218 -2.99349 D49 1.26710 0.00001 0.00000 0.01205 0.01206 1.27916 D50 1.01191 0.00000 0.00000 -0.00188 -0.00190 1.01002 D51 -1.88965 0.00000 0.00000 -0.00269 -0.00270 -1.89235 D52 3.01702 -0.00001 0.00000 -0.00135 -0.00137 3.01566 D53 0.11546 -0.00001 0.00000 -0.00216 -0.00217 0.11329 D54 -0.57776 0.00000 0.00000 -0.00014 -0.00015 -0.57791 D55 2.80386 0.00000 0.00000 -0.00095 -0.00094 2.80291 D56 0.00194 0.00000 0.00000 -0.00270 -0.00270 -0.00076 D57 2.90525 -0.00001 0.00000 -0.00196 -0.00197 2.90327 D58 -2.90247 0.00000 0.00000 -0.00164 -0.00162 -2.90409 D59 0.00084 0.00000 0.00000 -0.00090 -0.00090 -0.00006 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021285 0.001800 NO RMS Displacement 0.005577 0.001200 NO Predicted change in Energy=-2.327895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117314 -0.415703 0.035503 2 6 0 2.152194 -0.326948 0.056223 3 6 0 1.107478 2.350519 0.050641 4 6 0 -0.622080 0.874997 0.028105 5 1 0 -0.100182 -0.997109 -0.881921 6 1 0 -0.128652 -0.997973 0.950011 7 1 0 -0.998032 1.305855 -0.895888 8 1 0 -1.030518 1.303937 0.936724 9 1 0 0.632284 3.324966 0.134422 10 1 0 2.464024 -1.364945 0.143818 11 6 0 2.401675 0.560144 1.087594 12 1 0 2.812576 0.175185 2.019835 13 6 0 1.889836 1.870665 1.084936 14 1 0 1.929647 2.435635 2.015169 15 1 0 2.047182 0.026309 -0.963119 16 1 0 1.271583 2.016637 -0.967554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271338 0.000000 3 C 3.025282 2.874073 0.000000 4 C 1.385912 3.023584 2.273553 0.000000 5 H 1.086275 2.530302 3.678958 2.145998 0.000000 6 H 1.084201 2.539959 3.680935 2.145087 1.832154 7 H 2.146373 3.673757 2.533853 1.086620 2.471837 8 H 2.145531 3.683032 2.539981 1.084619 3.076981 9 H 3.816319 3.956352 1.087372 2.754466 4.499978 10 H 2.752472 1.087358 3.956460 3.815071 2.786144 11 C 2.899048 1.383076 2.440422 3.219432 3.544477 12 H 3.587616 2.131670 3.393695 4.031574 4.275351 13 C 3.218298 2.440612 1.382790 2.901374 4.006598 14 H 4.029796 3.393945 2.131332 3.591006 4.929206 15 H 2.424390 1.083917 2.704201 2.971154 2.380158 16 H 2.975136 2.704808 1.084034 2.425003 3.312361 6 7 8 9 10 6 H 0.000000 7 H 3.077465 0.000000 8 H 2.472313 1.832901 0.000000 9 H 4.464529 2.792182 2.737363 0.000000 10 H 2.739815 4.494441 4.468049 5.034941 0.000000 11 C 2.974763 4.006033 3.515102 3.418118 2.144894 12 H 3.342402 4.929564 4.149288 4.269612 2.452128 13 C 3.510212 3.547176 2.978526 2.144739 3.418270 14 H 4.142562 4.280416 3.347590 2.451790 4.269885 15 H 3.073024 3.303799 3.835880 3.753355 1.826104 16 H 3.837393 2.379391 3.071463 1.826138 3.753952 11 12 13 14 15 11 C 0.000000 12 H 1.089085 0.000000 13 C 1.406930 2.144794 0.000000 14 H 2.144918 2.426771 1.089086 0.000000 15 H 2.148504 3.083182 2.760604 3.832605 0.000000 16 H 2.760817 3.832766 2.148548 3.083057 2.136112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576888 -0.691138 -0.228907 2 6 0 -0.444235 -1.437067 0.490559 3 6 0 -0.450015 1.437000 0.488749 4 6 0 1.576722 0.694770 -0.225728 5 1 0 2.076885 -1.235712 0.566979 6 1 0 1.473001 -1.232030 -1.162789 7 1 0 2.074415 1.236113 0.574268 8 1 0 1.474169 1.240277 -1.157556 9 1 0 -0.398578 2.517393 0.377028 10 1 0 -0.389889 -2.517539 0.381133 11 6 0 -1.321494 -0.705600 -0.289358 12 1 0 -1.868348 -1.216996 -1.080264 13 6 0 -1.323921 0.701328 -0.290471 14 1 0 -1.872432 1.209771 -1.082133 15 1 0 -0.123908 -1.066569 1.457512 16 1 0 -0.128984 1.069537 1.456757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410422 3.4577503 2.2554912 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9859587209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543895854 A.U. after 10 cycles Convg = 0.4584D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034615 -0.000018986 -0.000050159 2 6 0.000023021 -0.000007356 0.000104324 3 6 -0.000131115 0.000101893 -0.000166982 4 6 -0.000195356 0.000201668 0.000105227 5 1 0.000013649 -0.000003586 -0.000006277 6 1 -0.000020751 0.000004829 -0.000000203 7 1 0.000058831 -0.000092661 0.000204813 8 1 0.000121675 -0.000114456 -0.000254900 9 1 0.000032507 -0.000039095 -0.000005378 10 1 -0.000016580 0.000035509 -0.000001422 11 6 0.000112563 -0.000233680 0.000021689 12 1 0.000015381 -0.000001225 0.000001185 13 6 -0.000001243 0.000183902 0.000105595 14 1 0.000009263 -0.000019083 0.000022825 15 1 0.000018375 -0.000007526 -0.000083545 16 1 -0.000005605 0.000009853 0.000003207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254900 RMS 0.000095095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304960 RMS 0.000043783 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05092 0.00093 0.00300 0.00640 0.00931 Eigenvalues --- 0.00955 0.01111 0.01261 0.01462 0.01636 Eigenvalues --- 0.01824 0.02007 0.02401 0.02503 0.03178 Eigenvalues --- 0.03367 0.03477 0.03947 0.04080 0.05581 Eigenvalues --- 0.06434 0.06981 0.07515 0.09417 0.09697 Eigenvalues --- 0.10106 0.11188 0.14577 0.22757 0.23721 Eigenvalues --- 0.24535 0.25821 0.27859 0.28268 0.29124 Eigenvalues --- 0.29815 0.29874 0.32178 0.39495 0.40095 Eigenvalues --- 0.40565 0.42117 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R18 1 0.43314 0.41280 0.27314 0.26283 0.19739 R7 D44 R20 D34 D45 1 0.19650 -0.18479 0.18108 -0.17862 -0.16503 RFO step: Lambda0=3.555889178D-08 Lambda=-1.46279519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153202 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29221 0.00002 0.00000 0.00102 0.00102 4.29323 R2 2.61899 0.00001 0.00000 0.00009 0.00009 2.61908 R3 2.05276 0.00001 0.00000 0.00003 0.00003 2.05279 R4 2.04884 0.00000 0.00000 -0.00002 -0.00002 2.04883 R5 5.20142 0.00000 0.00000 0.00036 0.00036 5.20178 R6 4.58143 0.00002 0.00000 0.00087 0.00087 4.58230 R7 5.71375 0.00005 0.00000 0.00101 0.00101 5.71475 R8 2.05481 -0.00004 0.00000 -0.00014 -0.00014 2.05467 R9 2.61363 -0.00001 0.00000 -0.00001 -0.00001 2.61363 R10 2.04831 0.00007 0.00000 0.00022 0.00022 2.04853 R11 4.29639 0.00002 0.00000 -0.00132 -0.00132 4.29507 R12 2.05483 -0.00006 0.00000 -0.00014 -0.00014 2.05470 R13 2.61309 0.00015 0.00000 0.00053 0.00053 2.61363 R14 2.04853 -0.00001 0.00000 0.00000 0.00000 2.04853 R15 2.05341 -0.00023 0.00000 -0.00080 -0.00080 2.05262 R16 2.04963 -0.00030 0.00000 -0.00105 -0.00105 2.04859 R17 5.20519 0.00001 0.00000 -0.00089 -0.00089 5.20429 R18 4.58259 0.00000 0.00000 -0.00025 -0.00025 4.58234 R19 2.05807 0.00001 0.00000 0.00001 0.00001 2.05808 R20 2.65871 0.00020 0.00000 0.00060 0.00060 2.65931 R21 2.05807 0.00001 0.00000 0.00001 0.00001 2.05808 A1 1.58366 0.00000 0.00000 0.00071 0.00071 1.58437 A2 1.59454 -0.00001 0.00000 -0.00075 -0.00075 1.59379 A3 2.09404 0.00000 0.00000 0.00010 0.00010 2.09414 A4 2.09537 -0.00001 0.00000 -0.00012 -0.00012 2.09525 A5 2.29555 0.00000 0.00000 -0.00014 -0.00014 2.29541 A6 1.72458 0.00001 0.00000 0.00151 0.00151 1.72609 A7 2.00986 0.00000 0.00000 0.00004 0.00004 2.00990 A8 1.40388 0.00000 0.00000 0.00172 0.00172 1.40560 A9 1.30324 -0.00001 0.00000 -0.00050 -0.00049 1.30274 A10 1.36066 0.00000 0.00000 -0.00163 -0.00163 1.35903 A11 2.04282 0.00000 0.00000 -0.00115 -0.00115 2.04166 A12 0.71024 0.00000 0.00000 -0.00012 -0.00012 0.71012 A13 1.78452 0.00003 0.00000 0.00062 0.00061 1.78513 A14 2.26967 0.00000 0.00000 -0.00052 -0.00052 2.26915 A15 1.48818 0.00003 0.00000 -0.00049 -0.00049 1.48769 A16 1.34160 -0.00001 0.00000 0.00150 0.00150 1.34310 A17 2.09494 -0.00003 0.00000 -0.00012 -0.00012 2.09482 A18 1.99836 -0.00001 0.00000 -0.00023 -0.00023 1.99813 A19 2.10566 0.00003 0.00000 0.00023 0.00023 2.10589 A20 1.78504 0.00000 0.00000 -0.00009 -0.00009 1.78495 A21 2.09509 -0.00002 0.00000 -0.00025 -0.00025 2.09484 A22 1.99823 0.00002 0.00000 -0.00001 -0.00002 1.99822 A23 2.10600 0.00000 0.00000 0.00001 0.00001 2.10601 A24 1.90423 0.00003 0.00000 0.00002 0.00002 1.90425 A25 2.09419 0.00000 0.00000 -0.00002 -0.00002 2.09417 A26 2.09554 0.00000 0.00000 -0.00013 -0.00013 2.09541 A27 2.29466 0.00001 0.00000 0.00017 0.00017 2.29483 A28 1.72766 0.00002 0.00000 -0.00138 -0.00138 1.72627 A29 1.11508 0.00003 0.00000 -0.00005 -0.00005 1.11503 A30 2.07486 0.00001 0.00000 0.00219 0.00219 2.07704 A31 2.08857 0.00000 0.00000 -0.00202 -0.00202 2.08655 A32 1.50613 0.00002 0.00000 -0.00003 -0.00003 1.50610 A33 1.01745 0.00003 0.00000 -0.00017 -0.00017 1.01728 A34 1.58509 -0.00002 0.00000 -0.00061 -0.00061 1.58448 A35 1.59230 -0.00001 0.00000 0.00099 0.00099 1.59329 A36 2.01004 -0.00001 0.00000 -0.00002 -0.00002 2.01002 A37 1.40778 -0.00001 0.00000 -0.00163 -0.00163 1.40615 A38 1.30194 -0.00001 0.00000 0.00054 0.00054 1.30248 A39 1.35656 0.00000 0.00000 0.00187 0.00187 1.35843 A40 2.03962 -0.00001 0.00000 0.00140 0.00139 2.04101 A41 0.70979 -0.00001 0.00000 0.00008 0.00008 0.70987 A42 2.07106 0.00001 0.00000 0.00023 0.00023 2.07129 A43 2.12988 -0.00002 0.00000 -0.00022 -0.00022 2.12966 A44 2.05796 0.00001 0.00000 0.00005 0.00005 2.05801 A45 2.12997 -0.00003 0.00000 -0.00014 -0.00014 2.12983 A46 2.07093 0.00004 0.00000 0.00027 0.00027 2.07120 A47 2.05816 -0.00002 0.00000 -0.00021 -0.00021 2.05794 D1 3.00091 0.00002 0.00000 -0.00304 -0.00304 2.99787 D2 -1.27190 0.00002 0.00000 -0.00300 -0.00300 -1.27490 D3 -1.79276 0.00001 0.00000 0.00304 0.00304 -1.78972 D4 -0.00287 0.00001 0.00000 0.00228 0.00228 -0.00060 D5 2.69084 0.00000 0.00000 0.00185 0.00185 2.69269 D6 -1.83669 0.00001 0.00000 0.00472 0.00472 -1.83197 D7 -1.35265 0.00000 0.00000 0.00243 0.00242 -1.35022 D8 1.79798 0.00001 0.00000 0.00300 0.00300 1.80098 D9 -2.69531 0.00001 0.00000 0.00224 0.00224 -2.69308 D10 -0.00160 0.00000 0.00000 0.00181 0.00181 0.00021 D11 1.75406 0.00001 0.00000 0.00468 0.00468 1.75874 D12 2.23810 0.00001 0.00000 0.00239 0.00239 2.24048 D13 0.03552 0.00002 0.00000 0.00573 0.00573 0.04125 D14 1.82541 0.00002 0.00000 0.00497 0.00497 1.83037 D15 -1.76407 0.00001 0.00000 0.00454 0.00454 -1.75953 D16 -0.00841 0.00002 0.00000 0.00741 0.00741 -0.00100 D17 0.47563 0.00001 0.00000 0.00512 0.00512 0.48074 D18 -0.44321 0.00000 0.00000 0.00331 0.00331 -0.43990 D19 1.34668 0.00000 0.00000 0.00255 0.00255 1.34923 D20 -2.24279 -0.00001 0.00000 0.00212 0.00212 -2.24067 D21 -0.48713 0.00000 0.00000 0.00499 0.00499 -0.48214 D22 -0.00309 0.00000 0.00000 0.00270 0.00270 -0.00040 D23 3.03754 0.00002 0.00000 -0.00011 -0.00011 3.03743 D24 -1.92977 0.00001 0.00000 -0.00237 -0.00237 -1.93214 D25 1.72109 0.00000 0.00000 -0.00270 -0.00270 1.71839 D26 3.00594 0.00001 0.00000 -0.00005 -0.00005 3.00589 D27 -2.72895 0.00000 0.00000 -0.00005 -0.00005 -2.72900 D28 0.84017 0.00002 0.00000 0.00080 0.00080 0.84096 D29 2.15604 0.00001 0.00000 -0.00146 -0.00146 2.15458 D30 -0.47628 0.00001 0.00000 -0.00179 -0.00179 -0.47808 D31 0.80856 0.00002 0.00000 0.00086 0.00086 0.80942 D32 1.35686 0.00001 0.00000 0.00086 0.00086 1.35772 D33 -1.30645 0.00000 0.00000 0.00076 0.00076 -1.30569 D34 0.00943 0.00000 0.00000 -0.00149 -0.00150 0.00793 D35 -2.62290 -0.00001 0.00000 -0.00183 -0.00183 -2.62473 D36 -1.33806 0.00000 0.00000 0.00083 0.00083 -1.33723 D37 -0.78975 -0.00001 0.00000 0.00083 0.00083 -0.78893 D38 1.89019 0.00001 0.00000 0.00082 0.00082 1.89102 D39 -1.01142 0.00002 0.00000 0.00055 0.00055 -1.01087 D40 2.22804 0.00001 0.00000 -0.00024 -0.00024 2.22779 D41 -0.67358 0.00002 0.00000 -0.00051 -0.00051 -0.67409 D42 -0.11507 0.00000 0.00000 0.00081 0.00081 -0.11426 D43 -3.01669 0.00001 0.00000 0.00054 0.00054 -3.01614 D44 -2.80380 0.00001 0.00000 0.00116 0.00116 -2.80264 D45 0.57777 0.00002 0.00000 0.00089 0.00089 0.57867 D46 -0.85941 -0.00001 0.00000 -0.00353 -0.00353 -0.86294 D47 -0.86300 0.00001 0.00000 -0.00038 -0.00038 -0.86338 D48 -2.99349 -0.00001 0.00000 -0.00326 -0.00326 -2.99674 D49 1.27916 0.00000 0.00000 -0.00325 -0.00325 1.27591 D50 1.01002 -0.00002 0.00000 0.00030 0.00030 1.01032 D51 -1.89235 -0.00001 0.00000 0.00071 0.00071 -1.89163 D52 3.01566 -0.00001 0.00000 0.00043 0.00042 3.01608 D53 0.11329 0.00001 0.00000 0.00084 0.00084 0.11413 D54 -0.57791 -0.00001 0.00000 -0.00023 -0.00023 -0.57814 D55 2.80291 0.00000 0.00000 0.00018 0.00018 2.80310 D56 -0.00076 0.00000 0.00000 0.00075 0.00075 -0.00001 D57 2.90327 -0.00001 0.00000 0.00040 0.00040 2.90368 D58 -2.90409 0.00001 0.00000 0.00046 0.00046 -2.90364 D59 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006211 0.001800 NO RMS Displacement 0.001532 0.001200 NO Predicted change in Energy=-7.135967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117553 -0.415554 0.033857 2 6 0 2.152485 -0.327202 0.057276 3 6 0 1.107153 2.350067 0.049622 4 6 0 -0.622143 0.875280 0.029595 5 1 0 -0.100289 -0.994754 -0.884979 6 1 0 -0.129174 -0.999992 0.946967 7 1 0 -0.999657 1.307558 -0.892602 8 1 0 -1.028884 1.302282 0.939227 9 1 0 0.632446 3.324747 0.132525 10 1 0 2.463672 -1.365231 0.145844 11 6 0 2.401721 0.560368 1.088289 12 1 0 2.812432 0.176076 2.020894 13 6 0 1.889865 1.871221 1.084491 14 1 0 1.929740 2.436787 2.014364 15 1 0 2.048702 0.025260 -0.962593 16 1 0 1.271187 2.015255 -0.968279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271877 0.000000 3 C 3.024700 2.874116 0.000000 4 C 1.385959 3.024118 2.272853 0.000000 5 H 1.086292 2.531494 3.676850 2.146115 0.000000 6 H 1.084192 2.539717 3.681932 2.145049 1.832181 7 H 2.146054 3.675691 2.532441 1.086199 2.471753 8 H 2.145036 3.681598 2.540059 1.084066 3.076751 9 H 3.816030 3.956375 1.087300 2.753993 4.497811 10 H 2.752662 1.087284 3.956366 3.815188 2.788143 11 C 2.900172 1.383071 2.440851 3.219279 3.545737 12 H 3.589311 2.131810 3.394131 4.031186 4.277720 13 C 3.219146 2.440738 1.383071 2.900842 4.006662 14 H 4.031088 3.394030 2.131756 3.590225 4.929775 15 H 2.424849 1.084036 2.704777 2.973279 2.380045 16 H 2.973501 2.704728 1.084034 2.424870 3.308783 6 7 8 9 10 6 H 0.000000 7 H 3.076774 0.000000 8 H 2.471842 1.832070 0.000000 9 H 4.466178 2.789928 2.738823 0.000000 10 H 2.738256 4.496311 4.465762 5.034824 0.000000 11 C 2.976597 4.006444 3.513077 3.418422 2.144754 12 H 3.345071 4.929577 4.146571 4.269942 2.452158 13 C 3.512733 3.546258 2.977228 2.144780 3.418323 14 H 4.146072 4.278665 3.346114 2.452094 4.269870 15 H 3.072573 3.307821 3.836566 3.753888 1.826006 16 H 3.836782 2.379768 3.072009 1.826069 3.753794 11 12 13 14 15 11 C 0.000000 12 H 1.089090 0.000000 13 C 1.407247 2.145110 0.000000 14 H 2.145071 2.426932 1.089091 0.000000 15 H 2.148739 3.083379 2.761042 3.833000 0.000000 16 H 2.761209 3.833167 2.148807 3.083430 2.136502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577163 -0.691970 -0.227453 2 6 0 -0.445629 -1.437158 0.489788 3 6 0 -0.448297 1.436957 0.489479 4 6 0 1.576586 0.693989 -0.227254 5 1 0 2.076485 -1.234784 0.570081 6 1 0 1.474350 -1.234780 -1.160330 7 1 0 2.074929 1.236968 0.570653 8 1 0 1.473146 1.237061 -1.159762 9 1 0 -0.396399 2.517351 0.378682 10 1 0 -0.391726 -2.517471 0.379317 11 6 0 -1.322310 -0.704669 -0.289812 12 1 0 -1.869722 -1.215096 -1.080965 13 6 0 -1.323567 0.702578 -0.289928 14 1 0 -1.871949 1.211835 -1.081163 15 1 0 -0.125629 -1.067973 1.457484 16 1 0 -0.127153 1.068529 1.457083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408473 3.4573044 2.2552119 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9764632007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896508 A.U. after 8 cycles Convg = 0.8249D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009642 -0.000007132 -0.000004564 2 6 0.000015308 -0.000002907 0.000026311 3 6 0.000015931 -0.000010151 0.000031059 4 6 0.000054194 -0.000049084 -0.000020508 5 1 -0.000000570 0.000004050 0.000002348 6 1 0.000002556 -0.000000898 0.000002463 7 1 -0.000020077 0.000025995 -0.000046819 8 1 -0.000029904 0.000031118 0.000071809 9 1 -0.000004768 0.000002611 -0.000001977 10 1 0.000009838 -0.000016483 -0.000000488 11 6 -0.000020181 0.000045226 -0.000035837 12 1 -0.000005281 -0.000003013 -0.000002752 13 6 -0.000005413 -0.000028740 -0.000031381 14 1 -0.000002652 0.000003131 -0.000002690 15 1 -0.000004952 -0.000001653 0.000004308 16 1 0.000005613 0.000007930 0.000008718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071809 RMS 0.000022720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083227 RMS 0.000010836 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05126 0.00011 0.00328 0.00630 0.00920 Eigenvalues --- 0.00972 0.01127 0.01256 0.01464 0.01627 Eigenvalues --- 0.01821 0.02003 0.02400 0.02507 0.03175 Eigenvalues --- 0.03363 0.03478 0.03905 0.04085 0.05584 Eigenvalues --- 0.06460 0.06984 0.07513 0.09418 0.09698 Eigenvalues --- 0.10105 0.11161 0.14582 0.22758 0.23739 Eigenvalues --- 0.24537 0.25962 0.27945 0.28282 0.29127 Eigenvalues --- 0.29848 0.29878 0.32492 0.39520 0.40098 Eigenvalues --- 0.40600 0.42158 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R18 1 0.45754 0.39245 0.30376 0.23580 0.20146 R7 R20 D44 D34 D45 1 0.18701 0.17975 -0.17795 -0.17154 -0.15646 RFO step: Lambda0=1.226537413D-10 Lambda=-7.30414370D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569978 RMS(Int)= 0.00002993 Iteration 2 RMS(Cart)= 0.00002850 RMS(Int)= 0.00001785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29323 0.00000 0.00000 0.00679 0.00678 4.30001 R2 2.61908 0.00001 0.00000 0.00010 0.00011 2.61919 R3 2.05279 0.00000 0.00000 -0.00006 -0.00006 2.05274 R4 2.04883 0.00000 0.00000 -0.00006 -0.00006 2.04876 R5 5.20178 0.00001 0.00000 0.00859 0.00861 5.21038 R6 4.58230 0.00000 0.00000 -0.00008 -0.00008 4.58222 R7 5.71475 0.00000 0.00000 0.00516 0.00512 5.71988 R8 2.05467 0.00001 0.00000 0.00030 0.00030 2.05497 R9 2.61363 -0.00002 0.00000 -0.00034 -0.00034 2.61329 R10 2.04853 0.00000 0.00000 -0.00018 -0.00015 2.04838 R11 4.29507 -0.00001 0.00000 -0.00746 -0.00748 4.28759 R12 2.05470 0.00001 0.00000 0.00011 0.00012 2.05482 R13 2.61363 -0.00004 0.00000 -0.00029 -0.00028 2.61335 R14 2.04853 -0.00001 0.00000 -0.00009 -0.00007 2.04846 R15 2.05262 0.00006 0.00000 0.00134 0.00134 2.05396 R16 2.04859 0.00008 0.00000 0.00198 0.00198 2.05057 R17 5.20429 0.00000 0.00000 -0.00817 -0.00816 5.19613 R18 4.58234 0.00001 0.00000 0.00079 0.00078 4.58312 R19 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R20 2.65931 -0.00003 0.00000 -0.00099 -0.00097 2.65834 R21 2.05808 0.00000 0.00000 -0.00002 -0.00002 2.05806 A1 1.58437 0.00000 0.00000 0.00302 0.00302 1.58739 A2 1.59379 0.00000 0.00000 -0.00463 -0.00463 1.58916 A3 2.09414 0.00000 0.00000 -0.00014 -0.00013 2.09401 A4 2.09525 0.00000 0.00000 0.00062 0.00062 2.09587 A5 2.29541 0.00000 0.00000 -0.00180 -0.00186 2.29355 A6 1.72609 0.00000 0.00000 0.00455 0.00454 1.73063 A7 2.00990 0.00000 0.00000 0.00048 0.00048 2.01038 A8 1.40560 0.00000 0.00000 0.00709 0.00710 1.41271 A9 1.30274 0.00000 0.00000 -0.00119 -0.00117 1.30157 A10 1.35903 0.00000 0.00000 -0.00738 -0.00736 1.35167 A11 2.04166 0.00000 0.00000 -0.00604 -0.00605 2.03561 A12 0.71012 0.00000 0.00000 -0.00074 -0.00074 0.70939 A13 1.78513 -0.00001 0.00000 -0.00025 -0.00028 1.78486 A14 2.26915 0.00000 0.00000 0.00042 0.00040 2.26955 A15 1.48769 -0.00001 0.00000 -0.00431 -0.00432 1.48337 A16 1.34310 0.00000 0.00000 0.00236 0.00236 1.34546 A17 2.09482 0.00001 0.00000 0.00036 0.00036 2.09518 A18 1.99813 0.00000 0.00000 0.00077 0.00077 1.99890 A19 2.10589 -0.00001 0.00000 -0.00029 -0.00028 2.10561 A20 1.78495 -0.00001 0.00000 -0.00136 -0.00138 1.78357 A21 2.09484 0.00001 0.00000 0.00046 0.00044 2.09528 A22 1.99822 0.00000 0.00000 -0.00041 -0.00041 1.99781 A23 2.10601 0.00000 0.00000 -0.00074 -0.00072 2.10529 A24 1.90425 0.00000 0.00000 0.00075 0.00071 1.90495 A25 2.09417 0.00000 0.00000 0.00016 0.00016 2.09433 A26 2.09541 0.00000 0.00000 -0.00063 -0.00063 2.09478 A27 2.29483 0.00000 0.00000 0.00201 0.00193 2.29676 A28 1.72627 0.00000 0.00000 -0.00464 -0.00466 1.72162 A29 1.11503 0.00000 0.00000 -0.00013 -0.00011 1.11492 A30 2.07704 0.00000 0.00000 0.00888 0.00889 2.08593 A31 2.08655 0.00000 0.00000 -0.00753 -0.00754 2.07901 A32 1.50610 0.00000 0.00000 0.00067 0.00069 1.50679 A33 1.01728 0.00000 0.00000 -0.00097 -0.00094 1.01634 A34 1.58448 0.00000 0.00000 -0.00132 -0.00131 1.58317 A35 1.59329 0.00000 0.00000 0.00312 0.00314 1.59643 A36 2.01002 0.00000 0.00000 -0.00066 -0.00066 2.00936 A37 1.40615 0.00000 0.00000 -0.00585 -0.00582 1.40033 A38 1.30248 0.00000 0.00000 0.00339 0.00342 1.30590 A39 1.35843 0.00000 0.00000 0.00619 0.00622 1.36465 A40 2.04101 0.00000 0.00000 0.00459 0.00458 2.04559 A41 0.70987 0.00000 0.00000 0.00078 0.00078 0.71065 A42 2.07129 -0.00001 0.00000 -0.00075 -0.00075 2.07054 A43 2.12966 0.00001 0.00000 0.00109 0.00109 2.13075 A44 2.05801 0.00000 0.00000 -0.00030 -0.00031 2.05770 A45 2.12983 0.00001 0.00000 -0.00019 -0.00019 2.12964 A46 2.07120 -0.00001 0.00000 -0.00022 -0.00022 2.07098 A47 2.05794 0.00000 0.00000 0.00031 0.00030 2.05825 D1 2.99787 -0.00001 0.00000 -0.01231 -0.01230 2.98557 D2 -1.27490 -0.00001 0.00000 -0.01185 -0.01186 -1.28676 D3 -1.78972 0.00000 0.00000 0.01086 0.01087 -1.77885 D4 -0.00060 0.00000 0.00000 0.00978 0.00978 0.00918 D5 2.69269 0.00000 0.00000 0.00674 0.00675 2.69944 D6 -1.83197 0.00000 0.00000 0.01713 0.01716 -1.81481 D7 -1.35022 0.00000 0.00000 0.00844 0.00842 -1.34180 D8 1.80098 0.00000 0.00000 0.00831 0.00831 1.80929 D9 -2.69308 0.00000 0.00000 0.00723 0.00722 -2.68585 D10 0.00021 0.00000 0.00000 0.00419 0.00420 0.00441 D11 1.75874 0.00000 0.00000 0.01458 0.01460 1.77334 D12 2.24048 0.00000 0.00000 0.00589 0.00586 2.24634 D13 0.04125 0.00000 0.00000 0.02038 0.02036 0.06160 D14 1.83037 0.00000 0.00000 0.01930 0.01927 1.84964 D15 -1.75953 0.00000 0.00000 0.01626 0.01624 -1.74328 D16 -0.00100 0.00000 0.00000 0.02665 0.02665 0.02565 D17 0.48074 0.00000 0.00000 0.01796 0.01791 0.49865 D18 -0.43990 0.00000 0.00000 0.01201 0.01204 -0.42786 D19 1.34923 0.00000 0.00000 0.01093 0.01095 1.36018 D20 -2.24067 0.00000 0.00000 0.00789 0.00792 -2.23275 D21 -0.48214 0.00000 0.00000 0.01828 0.01833 -0.46381 D22 -0.00040 0.00000 0.00000 0.00959 0.00959 0.00919 D23 3.03743 0.00000 0.00000 -0.00078 -0.00079 3.03664 D24 -1.93214 0.00000 0.00000 -0.00842 -0.00843 -1.94057 D25 1.71839 0.00000 0.00000 -0.00973 -0.00973 1.70866 D26 3.00589 0.00000 0.00000 -0.00030 -0.00032 3.00557 D27 -2.72900 0.00000 0.00000 -0.00074 -0.00074 -2.72974 D28 0.84096 -0.00001 0.00000 0.00270 0.00271 0.84367 D29 2.15458 -0.00001 0.00000 -0.00493 -0.00494 2.14964 D30 -0.47808 -0.00001 0.00000 -0.00624 -0.00624 -0.48431 D31 0.80942 -0.00001 0.00000 0.00318 0.00317 0.81259 D32 1.35772 -0.00001 0.00000 0.00275 0.00275 1.36047 D33 -1.30569 0.00000 0.00000 0.00217 0.00217 -1.30351 D34 0.00793 0.00000 0.00000 -0.00546 -0.00548 0.00246 D35 -2.62473 0.00000 0.00000 -0.00677 -0.00677 -2.63150 D36 -1.33723 0.00000 0.00000 0.00265 0.00264 -1.33459 D37 -0.78893 0.00000 0.00000 0.00222 0.00222 -0.78671 D38 1.89102 0.00000 0.00000 0.00250 0.00251 1.89353 D39 -1.01087 0.00000 0.00000 0.00239 0.00241 -1.00846 D40 2.22779 0.00000 0.00000 -0.00158 -0.00158 2.22621 D41 -0.67409 0.00000 0.00000 -0.00170 -0.00169 -0.67578 D42 -0.11426 0.00000 0.00000 0.00086 0.00088 -0.11339 D43 -3.01614 0.00000 0.00000 0.00075 0.00077 -3.01538 D44 -2.80264 -0.00001 0.00000 -0.00148 -0.00149 -2.80413 D45 0.57867 -0.00001 0.00000 -0.00160 -0.00160 0.57707 D46 -0.86294 0.00000 0.00000 -0.01313 -0.01313 -0.87607 D47 -0.86338 0.00000 0.00000 -0.00191 -0.00189 -0.86527 D48 -2.99674 0.00000 0.00000 -0.01293 -0.01292 -3.00966 D49 1.27591 0.00000 0.00000 -0.01230 -0.01229 1.26362 D50 1.01032 0.00000 0.00000 0.00296 0.00295 1.01326 D51 -1.89163 0.00000 0.00000 0.00341 0.00341 -1.88823 D52 3.01608 0.00000 0.00000 0.00115 0.00113 3.01721 D53 0.11413 0.00000 0.00000 0.00161 0.00159 0.11572 D54 -0.57814 0.00000 0.00000 -0.00071 -0.00072 -0.57885 D55 2.80310 0.00000 0.00000 -0.00026 -0.00025 2.80284 D56 -0.00001 0.00000 0.00000 0.00192 0.00192 0.00191 D57 2.90368 0.00000 0.00000 0.00140 0.00139 2.90507 D58 -2.90364 0.00000 0.00000 0.00186 0.00187 -2.90176 D59 0.00005 0.00000 0.00000 0.00134 0.00134 0.00140 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.022784 0.001800 NO RMS Displacement 0.005700 0.001200 NO Predicted change in Energy=-3.666837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118538 -0.414762 0.028268 2 6 0 2.155073 -0.328805 0.060650 3 6 0 1.106542 2.347587 0.045891 4 6 0 -0.621133 0.876901 0.035323 5 1 0 -0.101839 -0.985632 -0.895741 6 1 0 -0.129010 -1.006959 0.936339 7 1 0 -1.006245 1.315143 -0.881739 8 1 0 -1.022113 1.298451 0.951284 9 1 0 0.632044 3.322754 0.125029 10 1 0 2.466127 -1.366728 0.152822 11 6 0 2.400757 0.561643 1.089794 12 1 0 2.809350 0.179470 2.024203 13 6 0 1.888700 1.871851 1.082416 14 1 0 1.927271 2.439832 2.010857 15 1 0 2.052354 0.021239 -0.960072 16 1 0 1.272362 2.010184 -0.970827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.275465 0.000000 3 C 3.021872 2.874493 0.000000 4 C 1.386018 3.026828 2.268897 0.000000 5 H 1.086261 2.537667 3.668406 2.146060 0.000000 6 H 1.084158 2.538456 3.684083 2.145448 1.832405 7 H 2.146791 3.685728 2.527906 1.086908 2.472188 8 H 2.145578 3.679089 2.539998 1.085115 3.078220 9 H 3.813366 3.956973 1.087364 2.749672 4.488066 10 H 2.757217 1.087444 3.956772 3.818226 2.799851 11 C 2.902938 1.382894 2.440148 3.216072 3.549562 12 H 3.592965 2.131188 3.393230 4.026198 4.284688 13 C 3.220067 2.440870 1.382924 2.895789 4.005066 14 H 4.032953 3.394194 2.131478 3.583275 4.929442 15 H 2.424807 1.083954 2.705258 2.978339 2.378754 16 H 2.968697 2.704440 1.083998 2.425282 3.296813 6 7 8 9 10 6 H 0.000000 7 H 3.076867 0.000000 8 H 2.472403 1.833167 0.000000 9 H 4.470329 2.779941 2.741666 0.000000 10 H 2.734606 4.507784 4.461898 5.035461 0.000000 11 C 2.980567 4.007788 3.504013 3.418018 2.144949 12 H 3.350377 4.928795 4.133205 4.269398 2.451652 13 C 3.518528 3.542391 2.969648 2.144969 3.418474 14 H 4.154908 4.270545 3.335313 2.452247 4.269961 15 H 3.067885 3.321950 3.838867 3.754294 1.826525 16 H 3.834616 2.383919 3.076636 1.825854 3.753825 11 12 13 14 15 11 C 0.000000 12 H 1.089094 0.000000 13 C 1.406734 2.144461 0.000000 14 H 2.144794 2.426413 1.089080 0.000000 15 H 2.148342 3.082853 2.761033 3.832971 0.000000 16 H 2.760019 3.831978 2.148212 3.082847 2.136447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576668 -0.697630 -0.222528 2 6 0 -0.454738 -1.437770 0.486923 3 6 0 -0.439523 1.436677 0.492607 4 6 0 1.576130 0.688356 -0.231996 5 1 0 2.073056 -1.234728 0.580646 6 1 0 1.474932 -1.247491 -1.151345 7 1 0 2.079625 1.237361 0.559493 8 1 0 1.469705 1.224842 -1.169189 9 1 0 -0.382033 2.517239 0.385645 10 1 0 -0.406628 -2.518146 0.372871 11 6 0 -1.325447 -0.697432 -0.291639 12 1 0 -1.874488 -1.202640 -1.085014 13 6 0 -1.319035 0.709284 -0.288314 14 1 0 -1.864368 1.223742 -1.078276 15 1 0 -0.133026 -1.072753 1.455541 16 1 0 -0.121107 1.063658 1.459313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402080 3.4591639 2.2560117 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9947599581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543892061 A.U. after 9 cycles Convg = 0.8545D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008886 0.000050059 0.000124375 2 6 -0.000081111 0.000004167 -0.000096269 3 6 -0.000133231 0.000072167 -0.000141548 4 6 -0.000400545 0.000388932 0.000084202 5 1 -0.000017198 -0.000040521 0.000001642 6 1 -0.000004292 0.000014895 -0.000006638 7 1 0.000212873 -0.000166454 0.000332750 8 1 0.000171098 -0.000260675 -0.000534233 9 1 0.000023218 -0.000028891 0.000040637 10 1 -0.000044785 0.000112230 -0.000028697 11 6 0.000182631 -0.000377541 0.000167657 12 1 0.000047766 0.000020648 0.000015400 13 6 0.000034657 0.000287283 0.000142772 14 1 0.000007157 -0.000023390 0.000023968 15 1 0.000039641 -0.000043518 -0.000063069 16 1 -0.000046766 -0.000009392 -0.000062950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534233 RMS 0.000165118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000616665 RMS 0.000079096 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05033 0.00083 0.00337 0.00588 0.00921 Eigenvalues --- 0.00977 0.01122 0.01270 0.01470 0.01619 Eigenvalues --- 0.01815 0.02000 0.02398 0.02512 0.03175 Eigenvalues --- 0.03379 0.03485 0.03909 0.04091 0.05596 Eigenvalues --- 0.06504 0.06986 0.07512 0.09426 0.09702 Eigenvalues --- 0.10136 0.11169 0.14583 0.22765 0.23743 Eigenvalues --- 0.24540 0.26161 0.28110 0.28328 0.29136 Eigenvalues --- 0.29866 0.29962 0.32840 0.39587 0.40100 Eigenvalues --- 0.40694 0.42202 Eigenvectors required to have negative eigenvalues: R11 R1 R5 R17 R7 1 0.43184 0.41105 0.26824 0.26323 0.19743 R18 D34 D44 R20 D45 1 0.18821 -0.18207 -0.17948 0.17703 -0.15986 RFO step: Lambda0=2.116900979D-08 Lambda=-8.63776758D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541712 RMS(Int)= 0.00002669 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30001 0.00003 0.00000 -0.00599 -0.00600 4.29401 R2 2.61919 -0.00003 0.00000 -0.00007 -0.00006 2.61913 R3 2.05274 0.00002 0.00000 0.00004 0.00004 2.05278 R4 2.04876 -0.00001 0.00000 0.00006 0.00006 2.04882 R5 5.21038 -0.00003 0.00000 -0.00737 -0.00735 5.20303 R6 4.58222 0.00001 0.00000 0.00003 0.00002 4.58224 R7 5.71988 0.00005 0.00000 -0.00455 -0.00458 5.71529 R8 2.05497 -0.00010 0.00000 -0.00026 -0.00026 2.05472 R9 2.61329 0.00009 0.00000 0.00029 0.00029 2.61358 R10 2.04838 0.00002 0.00000 0.00012 0.00015 2.04852 R11 4.28759 0.00004 0.00000 0.00631 0.00629 4.29389 R12 2.05482 -0.00005 0.00000 -0.00011 -0.00010 2.05472 R13 2.61335 0.00022 0.00000 0.00023 0.00024 2.61359 R14 2.04846 0.00004 0.00000 0.00004 0.00006 2.04852 R15 2.05396 -0.00042 0.00000 -0.00116 -0.00116 2.05279 R16 2.05057 -0.00062 0.00000 -0.00172 -0.00172 2.04885 R17 5.19613 0.00002 0.00000 0.00673 0.00673 5.20286 R18 4.58312 -0.00004 0.00000 -0.00080 -0.00081 4.58231 R19 2.05809 0.00002 0.00000 0.00000 0.00000 2.05809 R20 2.65834 0.00028 0.00000 0.00083 0.00085 2.65919 R21 2.05806 0.00001 0.00000 0.00002 0.00002 2.05808 A1 1.58739 -0.00001 0.00000 -0.00294 -0.00294 1.58446 A2 1.58916 -0.00001 0.00000 0.00438 0.00439 1.59355 A3 2.09401 -0.00001 0.00000 0.00013 0.00014 2.09414 A4 2.09587 0.00002 0.00000 -0.00056 -0.00056 2.09531 A5 2.29355 0.00001 0.00000 0.00165 0.00160 2.29515 A6 1.73063 0.00002 0.00000 -0.00433 -0.00434 1.72629 A7 2.01038 -0.00001 0.00000 -0.00042 -0.00042 2.00996 A8 1.41271 0.00000 0.00000 -0.00674 -0.00673 1.40597 A9 1.30157 -0.00001 0.00000 0.00098 0.00099 1.30257 A10 1.35167 0.00000 0.00000 0.00699 0.00700 1.35868 A11 2.03561 0.00000 0.00000 0.00573 0.00572 2.04133 A12 0.70939 -0.00001 0.00000 0.00062 0.00062 0.71000 A13 1.78486 0.00007 0.00000 0.00018 0.00015 1.78501 A14 2.26955 -0.00001 0.00000 -0.00013 -0.00015 2.26940 A15 1.48337 0.00009 0.00000 0.00396 0.00395 1.48732 A16 1.34546 -0.00001 0.00000 -0.00241 -0.00241 1.34305 A17 2.09518 -0.00008 0.00000 -0.00035 -0.00035 2.09483 A18 1.99890 0.00000 0.00000 -0.00072 -0.00072 1.99818 A19 2.10561 0.00006 0.00000 0.00031 0.00031 2.10592 A20 1.78357 0.00005 0.00000 0.00145 0.00143 1.78501 A21 2.09528 -0.00004 0.00000 -0.00041 -0.00042 2.09486 A22 1.99781 0.00000 0.00000 0.00035 0.00035 1.99816 A23 2.10529 0.00004 0.00000 0.00058 0.00060 2.10589 A24 1.90495 0.00001 0.00000 -0.00047 -0.00051 1.90444 A25 2.09433 0.00000 0.00000 -0.00015 -0.00015 2.09418 A26 2.09478 0.00000 0.00000 0.00052 0.00053 2.09530 A27 2.29676 0.00000 0.00000 -0.00150 -0.00157 2.29518 A28 1.72162 0.00002 0.00000 0.00461 0.00459 1.72621 A29 1.11492 0.00002 0.00000 0.00016 0.00018 1.11510 A30 2.08593 -0.00001 0.00000 -0.00847 -0.00847 2.07746 A31 2.07901 0.00002 0.00000 0.00731 0.00731 2.08632 A32 1.50679 0.00001 0.00000 -0.00049 -0.00048 1.50631 A33 1.01634 0.00003 0.00000 0.00094 0.00097 1.01731 A34 1.58317 -0.00002 0.00000 0.00118 0.00120 1.58437 A35 1.59643 0.00000 0.00000 -0.00286 -0.00284 1.59359 A36 2.00936 0.00000 0.00000 0.00059 0.00059 2.00995 A37 1.40033 0.00000 0.00000 0.00545 0.00547 1.40581 A38 1.30590 -0.00004 0.00000 -0.00335 -0.00333 1.30257 A39 1.36465 0.00000 0.00000 -0.00591 -0.00589 1.35877 A40 2.04559 0.00001 0.00000 -0.00419 -0.00420 2.04140 A41 0.71065 0.00000 0.00000 -0.00064 -0.00063 0.71002 A42 2.07054 0.00006 0.00000 0.00061 0.00061 2.07115 A43 2.13075 -0.00008 0.00000 -0.00090 -0.00089 2.12986 A44 2.05770 0.00001 0.00000 0.00024 0.00024 2.05794 A45 2.12964 -0.00006 0.00000 0.00018 0.00018 2.12983 A46 2.07098 0.00006 0.00000 0.00019 0.00019 2.07117 A47 2.05825 -0.00001 0.00000 -0.00029 -0.00029 2.05795 D1 2.98557 0.00005 0.00000 0.01153 0.01153 2.99710 D2 -1.28676 0.00005 0.00000 0.01114 0.01113 -1.27562 D3 -1.77885 -0.00001 0.00000 -0.01026 -0.01025 -1.78911 D4 0.00918 -0.00002 0.00000 -0.00917 -0.00917 0.00002 D5 2.69944 -0.00002 0.00000 -0.00660 -0.00660 2.69285 D6 -1.81481 -0.00002 0.00000 -0.01634 -0.01631 -1.83112 D7 -1.34180 0.00001 0.00000 -0.00786 -0.00788 -1.34968 D8 1.80929 0.00001 0.00000 -0.00801 -0.00801 1.80129 D9 -2.68585 -0.00001 0.00000 -0.00691 -0.00692 -2.69277 D10 0.00441 -0.00001 0.00000 -0.00435 -0.00435 0.00006 D11 1.77334 0.00000 0.00000 -0.01408 -0.01407 1.75927 D12 2.24634 0.00003 0.00000 -0.00561 -0.00563 2.24071 D13 0.06160 -0.00002 0.00000 -0.01936 -0.01937 0.04223 D14 1.84964 -0.00003 0.00000 -0.01826 -0.01829 1.83135 D15 -1.74328 -0.00003 0.00000 -0.01570 -0.01572 -1.75900 D16 0.02565 -0.00003 0.00000 -0.02543 -0.02543 0.00022 D17 0.49865 0.00000 0.00000 -0.01696 -0.01700 0.48166 D18 -0.42786 -0.00001 0.00000 -0.01153 -0.01151 -0.43937 D19 1.36018 -0.00003 0.00000 -0.01044 -0.01042 1.34976 D20 -2.23275 -0.00003 0.00000 -0.00787 -0.00785 -2.24060 D21 -0.46381 -0.00003 0.00000 -0.01761 -0.01757 -0.48138 D22 0.00919 0.00000 0.00000 -0.00913 -0.00913 0.00006 D23 3.03664 0.00001 0.00000 0.00058 0.00057 3.03722 D24 -1.94057 0.00001 0.00000 0.00787 0.00785 -1.93272 D25 1.70866 0.00000 0.00000 0.00892 0.00893 1.71759 D26 3.00557 0.00000 0.00000 0.00011 0.00009 3.00566 D27 -2.72974 0.00001 0.00000 0.00054 0.00054 -2.72920 D28 0.84367 0.00003 0.00000 -0.00271 -0.00271 0.84096 D29 2.14964 0.00003 0.00000 0.00458 0.00457 2.15421 D30 -0.48431 0.00002 0.00000 0.00564 0.00564 -0.47867 D31 0.81259 0.00002 0.00000 -0.00318 -0.00319 0.80940 D32 1.36047 0.00004 0.00000 -0.00275 -0.00275 1.35773 D33 -1.30351 0.00000 0.00000 -0.00234 -0.00234 -1.30585 D34 0.00246 0.00000 0.00000 0.00495 0.00494 0.00740 D35 -2.63150 -0.00001 0.00000 0.00601 0.00601 -2.62548 D36 -1.33459 -0.00001 0.00000 -0.00281 -0.00282 -1.33741 D37 -0.78671 0.00000 0.00000 -0.00237 -0.00238 -0.78909 D38 1.89353 0.00001 0.00000 -0.00220 -0.00219 1.89134 D39 -1.00846 0.00002 0.00000 -0.00203 -0.00202 -1.01047 D40 2.22621 0.00002 0.00000 0.00167 0.00167 2.22788 D41 -0.67578 0.00003 0.00000 0.00184 0.00185 -0.67394 D42 -0.11339 -0.00001 0.00000 -0.00086 -0.00085 -0.11423 D43 -3.01538 0.00000 0.00000 -0.00069 -0.00067 -3.01605 D44 -2.80413 0.00005 0.00000 0.00128 0.00128 -2.80285 D45 0.57707 0.00006 0.00000 0.00145 0.00145 0.57852 D46 -0.87607 0.00000 0.00000 0.01258 0.01258 -0.86350 D47 -0.86527 -0.00001 0.00000 0.00184 0.00185 -0.86341 D48 -3.00966 0.00000 0.00000 0.01235 0.01236 -2.99730 D49 1.26362 0.00000 0.00000 0.01180 0.01181 1.27543 D50 1.01326 -0.00004 0.00000 -0.00272 -0.00273 1.01053 D51 -1.88823 -0.00001 0.00000 -0.00305 -0.00306 -1.89128 D52 3.01721 -0.00003 0.00000 -0.00111 -0.00114 3.01607 D53 0.11572 0.00000 0.00000 -0.00145 -0.00146 0.11426 D54 -0.57885 -0.00002 0.00000 0.00030 0.00029 -0.57856 D55 2.80284 0.00001 0.00000 -0.00004 -0.00003 2.80281 D56 0.00191 0.00001 0.00000 -0.00190 -0.00190 0.00001 D57 2.90507 -0.00001 0.00000 -0.00151 -0.00151 2.90355 D58 -2.90176 0.00001 0.00000 -0.00179 -0.00178 -2.90354 D59 0.00140 -0.00001 0.00000 -0.00139 -0.00139 0.00001 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.021627 0.001800 NO RMS Displacement 0.005417 0.001200 NO Predicted change in Energy=-4.330970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117687 -0.415450 0.033606 2 6 0 2.152774 -0.327409 0.057457 3 6 0 1.106945 2.349818 0.049469 4 6 0 -0.621964 0.875536 0.029865 5 1 0 -0.100440 -0.994233 -0.885483 6 1 0 -0.129289 -1.000245 0.946486 7 1 0 -0.999802 1.308168 -0.892143 8 1 0 -1.028617 1.302237 0.939840 9 1 0 0.632090 3.324447 0.132277 10 1 0 2.464115 -1.365393 0.146322 11 6 0 2.401758 0.560459 1.088245 12 1 0 2.812453 0.176338 2.020930 13 6 0 1.889748 1.871183 1.084343 14 1 0 1.929450 2.436800 2.014193 15 1 0 2.048820 0.024761 -0.962491 16 1 0 1.271346 2.015151 -0.968418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272293 0.000000 3 C 3.024348 2.874259 0.000000 4 C 1.385985 3.024402 2.272227 0.000000 5 H 1.086284 2.531949 3.676220 2.146132 0.000000 6 H 1.084191 2.539861 3.681825 2.145106 1.832206 7 H 2.146158 3.676355 2.531808 1.086291 2.471830 8 H 2.145111 3.681792 2.539844 1.084203 3.076864 9 H 3.815590 3.956530 1.087311 2.753235 4.497047 10 H 2.753325 1.087309 3.956524 3.815653 2.789145 11 C 2.900390 1.383049 2.440779 3.219058 3.545937 12 H 3.589623 2.131705 3.394029 4.030935 4.278133 13 C 3.219088 2.440795 1.383053 2.900333 4.006453 14 H 4.030983 3.394044 2.131718 3.589543 4.929560 15 H 2.424819 1.084031 2.705011 2.973495 2.379832 16 H 2.973430 2.704980 1.084032 2.424853 3.308333 6 7 8 9 10 6 H 0.000000 7 H 3.076868 0.000000 8 H 2.471894 1.832219 0.000000 9 H 4.466049 2.788887 2.738510 0.000000 10 H 2.738492 4.497227 4.465993 5.034988 0.000000 11 C 2.976926 4.006446 3.512795 3.418366 2.144764 12 H 3.345537 4.929535 4.146109 4.269845 2.452026 13 C 3.512920 3.545839 2.976816 2.144787 3.418362 14 H 4.146285 4.277981 3.345389 2.452075 4.269833 15 H 3.072293 3.308501 3.836851 3.754140 1.826051 16 H 3.836827 2.379865 3.072381 1.826043 3.754120 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 C 1.407184 2.145012 0.000000 14 H 2.145020 2.426813 1.089092 0.000000 15 H 2.148733 3.083328 2.761178 3.833122 0.000000 16 H 2.761126 3.833072 2.148714 3.083319 2.136855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576783 -0.693047 -0.227294 2 6 0 -0.447018 -1.437133 0.489561 3 6 0 -0.446851 1.437127 0.489607 4 6 0 1.576797 0.692937 -0.227365 5 1 0 2.075625 -1.235917 0.570491 6 1 0 1.473737 -1.236049 -1.160032 7 1 0 2.075657 1.235912 0.570348 8 1 0 1.473707 1.235845 -1.160166 9 1 0 -0.393917 2.517493 0.378922 10 1 0 -0.394220 -2.517495 0.378790 11 6 0 -1.322914 -0.703526 -0.289831 12 1 0 -1.870791 -1.213298 -1.081085 13 6 0 -1.322844 0.703658 -0.289813 14 1 0 -1.870672 1.213516 -1.081046 15 1 0 -0.126461 -1.068479 1.457271 16 1 0 -0.126385 1.068376 1.457310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406963 3.4576405 2.2552761 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9785027754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 10 cycles Convg = 0.5190D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002036 0.000003410 -0.000000323 2 6 -0.000006475 -0.000005358 -0.000001330 3 6 -0.000005723 0.000001385 -0.000001377 4 6 0.000003240 0.000008073 0.000002765 5 1 -0.000001588 -0.000001330 0.000000842 6 1 -0.000000629 0.000000537 0.000000477 7 1 -0.000001763 -0.000005623 0.000005036 8 1 0.000001567 -0.000003966 -0.000006372 9 1 0.000001504 -0.000001894 -0.000000022 10 1 -0.000000660 0.000000808 -0.000002434 11 6 0.000001994 0.000005818 0.000003495 12 1 0.000001180 0.000000611 -0.000000186 13 6 0.000004164 -0.000002471 -0.000000172 14 1 0.000000568 -0.000000332 -0.000000085 15 1 0.000002590 -0.000001748 0.000000120 16 1 -0.000002006 0.000002080 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008073 RMS 0.000003027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008076 RMS 0.000001317 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04999 0.00080 0.00319 0.00550 0.00911 Eigenvalues --- 0.00989 0.01119 0.01271 0.01472 0.01622 Eigenvalues --- 0.01806 0.01991 0.02398 0.02510 0.03167 Eigenvalues --- 0.03362 0.03487 0.03828 0.04096 0.05593 Eigenvalues --- 0.06515 0.06987 0.07511 0.09420 0.09701 Eigenvalues --- 0.10136 0.11130 0.14580 0.22766 0.23752 Eigenvalues --- 0.24541 0.26261 0.28205 0.28327 0.29140 Eigenvalues --- 0.29867 0.30020 0.33087 0.39600 0.40101 Eigenvalues --- 0.40720 0.42223 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R18 1 0.45049 0.39682 0.28640 0.25115 0.19951 R7 D44 D34 R20 D45 1 0.19203 -0.17641 -0.17620 0.17541 -0.15391 RFO step: Lambda0=3.837423990D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003974 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 4.29401 0.00000 0.00000 0.00001 0.00001 4.29402 R2 2.61913 0.00000 0.00000 -0.00001 -0.00001 2.61912 R3 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R4 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R5 5.20303 0.00000 0.00000 0.00000 0.00000 5.20303 R6 4.58224 0.00000 0.00000 0.00004 0.00004 4.58228 R7 5.71529 0.00000 0.00000 0.00001 0.00001 5.71530 R8 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R9 2.61358 0.00001 0.00000 0.00000 0.00000 2.61359 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29389 0.00000 0.00000 0.00009 0.00009 4.29398 R12 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R13 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R14 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R15 2.05279 -0.00001 0.00000 -0.00002 -0.00002 2.05278 R16 2.04885 -0.00001 0.00000 -0.00003 -0.00003 2.04882 R17 5.20286 0.00000 0.00000 0.00010 0.00010 5.20296 R18 4.58231 0.00000 0.00000 0.00003 0.00003 4.58234 R19 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R20 2.65919 0.00000 0.00000 0.00001 0.00001 2.65920 R21 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.58446 0.00000 0.00000 -0.00002 -0.00002 1.58444 A2 1.59355 0.00000 0.00000 0.00001 0.00001 1.59356 A3 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A4 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A5 2.29515 0.00000 0.00000 0.00001 0.00001 2.29516 A6 1.72629 0.00000 0.00000 -0.00002 -0.00002 1.72628 A7 2.00996 0.00000 0.00000 0.00000 0.00000 2.00995 A8 1.40597 0.00000 0.00000 -0.00004 -0.00004 1.40593 A9 1.30257 0.00000 0.00000 0.00001 0.00001 1.30257 A10 1.35868 0.00000 0.00000 0.00003 0.00003 1.35871 A11 2.04133 0.00000 0.00000 0.00001 0.00001 2.04135 A12 0.71000 0.00000 0.00000 -0.00001 -0.00001 0.71000 A13 1.78501 0.00000 0.00000 0.00001 0.00001 1.78501 A14 2.26940 0.00000 0.00000 -0.00001 -0.00001 2.26940 A15 1.48732 0.00000 0.00000 0.00003 0.00003 1.48735 A16 1.34305 0.00000 0.00000 -0.00001 -0.00001 1.34305 A17 2.09483 0.00000 0.00000 0.00000 0.00000 2.09484 A18 1.99818 0.00000 0.00000 -0.00002 -0.00002 1.99816 A19 2.10592 0.00000 0.00000 0.00001 0.00001 2.10593 A20 1.78501 0.00000 0.00000 0.00001 0.00001 1.78501 A21 2.09486 0.00000 0.00000 -0.00002 -0.00002 2.09485 A22 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A23 2.10589 0.00000 0.00000 0.00002 0.00002 2.10591 A24 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A25 2.09418 0.00000 0.00000 -0.00001 -0.00001 2.09417 A26 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A27 2.29518 0.00000 0.00000 -0.00001 -0.00001 2.29517 A28 1.72621 0.00000 0.00000 0.00005 0.00005 1.72626 A29 1.11510 0.00000 0.00000 0.00000 0.00000 1.11510 A30 2.07746 0.00000 0.00000 -0.00004 -0.00004 2.07742 A31 2.08632 0.00000 0.00000 0.00004 0.00004 2.08636 A32 1.50631 0.00000 0.00000 -0.00001 -0.00001 1.50630 A33 1.01731 0.00000 0.00000 0.00003 0.00003 1.01734 A34 1.58437 0.00000 0.00000 0.00003 0.00003 1.58440 A35 1.59359 0.00000 0.00000 -0.00002 -0.00002 1.59357 A36 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A37 1.40581 0.00000 0.00000 0.00007 0.00007 1.40588 A38 1.30257 0.00000 0.00000 -0.00001 -0.00001 1.30256 A39 1.35877 0.00000 0.00000 -0.00005 -0.00005 1.35872 A40 2.04140 0.00000 0.00000 -0.00004 -0.00004 2.04136 A41 0.71002 0.00000 0.00000 -0.00001 -0.00001 0.71000 A42 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A43 2.12986 0.00000 0.00000 0.00000 0.00000 2.12985 A44 2.05794 0.00000 0.00000 -0.00001 -0.00001 2.05794 A45 2.12983 0.00000 0.00000 0.00002 0.00002 2.12985 A46 2.07117 0.00000 0.00000 -0.00001 -0.00001 2.07116 A47 2.05795 0.00000 0.00000 -0.00001 -0.00001 2.05794 D1 2.99710 0.00000 0.00000 0.00007 0.00007 2.99716 D2 -1.27562 0.00000 0.00000 0.00006 0.00006 -1.27556 D3 -1.78911 0.00000 0.00000 -0.00007 -0.00007 -1.78917 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 2.69285 0.00000 0.00000 -0.00004 -0.00004 2.69281 D6 -1.83112 0.00000 0.00000 -0.00012 -0.00012 -1.83124 D7 -1.34968 0.00000 0.00000 -0.00005 -0.00005 -1.34973 D8 1.80129 0.00000 0.00000 -0.00007 -0.00007 1.80122 D9 -2.69277 0.00000 0.00000 -0.00003 -0.00003 -2.69281 D10 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D11 1.75927 0.00000 0.00000 -0.00013 -0.00013 1.75915 D12 2.24071 0.00000 0.00000 -0.00005 -0.00005 2.24066 D13 0.04223 0.00000 0.00000 -0.00012 -0.00012 0.04211 D14 1.83135 0.00000 0.00000 -0.00008 -0.00008 1.83128 D15 -1.75900 0.00000 0.00000 -0.00009 -0.00009 -1.75909 D16 0.00022 0.00000 0.00000 -0.00017 -0.00017 0.00005 D17 0.48166 0.00000 0.00000 -0.00010 -0.00010 0.48156 D18 -0.43937 0.00000 0.00000 -0.00007 -0.00007 -0.43944 D19 1.34976 0.00000 0.00000 -0.00003 -0.00003 1.34973 D20 -2.24060 0.00000 0.00000 -0.00004 -0.00004 -2.24064 D21 -0.48138 0.00000 0.00000 -0.00012 -0.00012 -0.48150 D22 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D23 3.03722 0.00000 0.00000 0.00000 0.00000 3.03721 D24 -1.93272 0.00000 0.00000 0.00007 0.00007 -1.93265 D25 1.71759 0.00000 0.00000 0.00005 0.00005 1.71764 D26 3.00566 0.00000 0.00000 -0.00002 -0.00002 3.00564 D27 -2.72920 0.00000 0.00000 -0.00001 -0.00001 -2.72921 D28 0.84096 0.00000 0.00000 -0.00003 -0.00003 0.84093 D29 2.15421 0.00000 0.00000 0.00004 0.00004 2.15425 D30 -0.47867 0.00000 0.00000 0.00002 0.00002 -0.47865 D31 0.80940 0.00000 0.00000 -0.00005 -0.00005 0.80935 D32 1.35773 0.00000 0.00000 -0.00004 -0.00004 1.35769 D33 -1.30585 0.00000 0.00000 -0.00003 -0.00003 -1.30588 D34 0.00740 0.00000 0.00000 0.00004 0.00004 0.00743 D35 -2.62548 0.00000 0.00000 0.00002 0.00002 -2.62546 D36 -1.33741 0.00000 0.00000 -0.00005 -0.00005 -1.33746 D37 -0.78909 0.00000 0.00000 -0.00003 -0.00003 -0.78912 D38 1.89134 0.00000 0.00000 -0.00002 -0.00002 1.89132 D39 -1.01047 0.00000 0.00000 0.00000 0.00000 -1.01048 D40 2.22788 0.00000 0.00000 0.00000 0.00000 2.22787 D41 -0.67394 0.00000 0.00000 0.00001 0.00001 -0.67392 D42 -0.11423 0.00000 0.00000 -0.00002 -0.00002 -0.11425 D43 -3.01605 0.00000 0.00000 0.00000 0.00000 -3.01605 D44 -2.80285 0.00000 0.00000 0.00000 0.00000 -2.80285 D45 0.57852 0.00000 0.00000 0.00002 0.00002 0.57854 D46 -0.86350 0.00000 0.00000 0.00010 0.00010 -0.86340 D47 -0.86341 0.00000 0.00000 0.00003 0.00003 -0.86338 D48 -2.99730 0.00000 0.00000 0.00009 0.00009 -2.99721 D49 1.27543 0.00000 0.00000 0.00009 0.00009 1.27552 D50 1.01053 0.00000 0.00000 -0.00004 -0.00004 1.01050 D51 -1.89128 0.00000 0.00000 -0.00002 -0.00002 -1.89130 D52 3.01607 0.00000 0.00000 -0.00003 -0.00003 3.01605 D53 0.11426 0.00000 0.00000 -0.00001 -0.00001 0.11425 D54 -0.57856 0.00000 0.00000 -0.00001 -0.00001 -0.57858 D55 2.80281 0.00000 0.00000 0.00000 0.00000 2.80281 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 2.90355 0.00000 0.00000 -0.00002 -0.00002 2.90353 D58 -2.90354 0.00000 0.00000 0.00001 0.00001 -2.90353 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-6.110035D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R5 R(1,10) 2.7533 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4248 -DE/DX = 0.0 ! ! R7 R(2,4) 3.0244 -DE/DX = 0.0 ! ! R8 R(2,10) 1.0873 -DE/DX = 0.0 ! ! R9 R(2,11) 1.383 -DE/DX = 0.0 ! ! R10 R(2,15) 1.084 -DE/DX = 0.0 ! ! R11 R(3,4) 2.2722 -DE/DX = 0.0 ! ! R12 R(3,9) 1.0873 -DE/DX = 0.0 ! ! R13 R(3,13) 1.3831 -DE/DX = 0.0 ! ! R14 R(3,16) 1.084 -DE/DX = 0.0 ! ! R15 R(4,7) 1.0863 -DE/DX = 0.0 ! ! R16 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R17 R(4,9) 2.7532 -DE/DX = 0.0 ! ! R18 R(4,16) 2.4249 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R20 R(11,13) 1.4072 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,5) 90.7827 -DE/DX = 0.0 ! ! A2 A(2,1,6) 91.3038 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.9856 -DE/DX = 0.0 ! ! A4 A(4,1,6) 120.0525 -DE/DX = 0.0 ! ! A5 A(4,1,10) 131.5025 -DE/DX = 0.0 ! ! A6 A(4,1,15) 98.9093 -DE/DX = 0.0 ! ! A7 A(5,1,6) 115.1619 -DE/DX = 0.0 ! ! A8 A(5,1,10) 80.5563 -DE/DX = 0.0 ! ! A9 A(5,1,15) 74.6317 -DE/DX = 0.0 ! ! A10 A(6,1,10) 77.8465 -DE/DX = 0.0 ! ! A11 A(6,1,15) 116.9599 -DE/DX = 0.0 ! ! A12 A(10,1,15) 40.6803 -DE/DX = 0.0 ! ! A13 A(1,2,11) 102.2734 -DE/DX = 0.0 ! ! A14 A(4,2,10) 130.0273 -DE/DX = 0.0 ! ! A15 A(4,2,11) 85.2174 -DE/DX = 0.0 ! ! A16 A(4,2,15) 76.9513 -DE/DX = 0.0 ! ! A17 A(10,2,11) 120.0251 -DE/DX = 0.0 ! ! A18 A(10,2,15) 114.4872 -DE/DX = 0.0 ! ! A19 A(11,2,15) 120.6605 -DE/DX = 0.0 ! ! A20 A(4,3,13) 102.2733 -DE/DX = 0.0 ! ! A21 A(9,3,13) 120.0269 -DE/DX = 0.0 ! ! A22 A(9,3,16) 114.4862 -DE/DX = 0.0 ! ! A23 A(13,3,16) 120.6584 -DE/DX = 0.0 ! ! A24 A(1,4,3) 109.1165 -DE/DX = 0.0 ! ! A25 A(1,4,7) 119.9874 -DE/DX = 0.0 ! ! A26 A(1,4,8) 120.0521 -DE/DX = 0.0 ! ! A27 A(1,4,9) 131.5043 -DE/DX = 0.0 ! ! A28 A(1,4,16) 98.9044 -DE/DX = 0.0 ! ! A29 A(2,4,3) 63.8906 -DE/DX = 0.0 ! ! A30 A(2,4,7) 119.0297 -DE/DX = 0.0 ! ! A31 A(2,4,8) 119.5373 -DE/DX = 0.0 ! ! A32 A(2,4,9) 86.3053 -DE/DX = 0.0 ! ! A33 A(2,4,16) 58.2877 -DE/DX = 0.0 ! ! A34 A(3,4,7) 90.7777 -DE/DX = 0.0 ! ! A35 A(3,4,8) 91.306 -DE/DX = 0.0 ! ! A36 A(7,4,8) 115.1615 -DE/DX = 0.0 ! ! A37 A(7,4,9) 80.5467 -DE/DX = 0.0 ! ! A38 A(7,4,16) 74.6318 -DE/DX = 0.0 ! ! A39 A(8,4,9) 77.8518 -DE/DX = 0.0 ! ! A40 A(8,4,16) 116.9634 -DE/DX = 0.0 ! ! A41 A(9,4,16) 40.681 -DE/DX = 0.0 ! ! A42 A(2,11,12) 118.6681 -DE/DX = 0.0 ! ! A43 A(2,11,13) 122.0317 -DE/DX = 0.0 ! ! A44 A(12,11,13) 117.9113 -DE/DX = 0.0 ! ! A45 A(3,13,11) 122.0301 -DE/DX = 0.0 ! ! A46 A(3,13,14) 118.669 -DE/DX = 0.0 ! ! A47 A(11,13,14) 117.912 -DE/DX = 0.0 ! ! D1 D(5,1,2,11) 171.721 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -73.0878 -DE/DX = 0.0 ! ! D3 D(5,1,4,3) -102.5083 -DE/DX = 0.0 ! ! D4 D(5,1,4,7) 0.0009 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 154.2888 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -104.9155 -DE/DX = 0.0 ! ! D7 D(5,1,4,16) -77.331 -DE/DX = 0.0 ! ! D8 D(6,1,4,3) 103.2062 -DE/DX = 0.0 ! ! D9 D(6,1,4,7) -154.2846 -DE/DX = 0.0 ! ! D10 D(6,1,4,8) 0.0033 -DE/DX = 0.0 ! ! D11 D(6,1,4,9) 100.799 -DE/DX = 0.0 ! ! D12 D(6,1,4,16) 128.3835 -DE/DX = 0.0 ! ! D13 D(10,1,4,3) 2.4196 -DE/DX = 0.0 ! ! D14 D(10,1,4,7) 104.9288 -DE/DX = 0.0 ! ! D15 D(10,1,4,8) -100.7833 -DE/DX = 0.0 ! ! D16 D(10,1,4,9) 0.0124 -DE/DX = 0.0 ! ! D17 D(10,1,4,16) 27.5969 -DE/DX = 0.0 ! ! D18 D(15,1,4,3) -25.1739 -DE/DX = 0.0 ! ! D19 D(15,1,4,7) 77.3353 -DE/DX = 0.0 ! ! D20 D(15,1,4,8) -128.3767 -DE/DX = 0.0 ! ! D21 D(15,1,4,9) -27.581 -DE/DX = 0.0 ! ! D22 D(15,1,4,16) 0.0035 -DE/DX = 0.0 ! ! D23 D(10,2,4,3) 174.0198 -DE/DX = 0.0 ! ! D24 D(10,2,4,7) -110.7366 -DE/DX = 0.0 ! ! D25 D(10,2,4,8) 98.4105 -DE/DX = 0.0 ! ! D26 D(10,2,4,9) 172.2117 -DE/DX = 0.0 ! ! D27 D(10,2,4,16) -156.3717 -DE/DX = 0.0 ! ! D28 D(11,2,4,3) 48.1835 -DE/DX = 0.0 ! ! D29 D(11,2,4,7) 123.4271 -DE/DX = 0.0 ! ! D30 D(11,2,4,8) -27.4258 -DE/DX = 0.0 ! ! D31 D(11,2,4,9) 46.3754 -DE/DX = 0.0 ! ! D32 D(11,2,4,16) 77.792 -DE/DX = 0.0 ! ! D33 D(15,2,4,3) -74.8198 -DE/DX = 0.0 ! ! D34 D(15,2,4,7) 0.4238 -DE/DX = 0.0 ! ! D35 D(15,2,4,8) -150.4291 -DE/DX = 0.0 ! ! D36 D(15,2,4,9) -76.6279 -DE/DX = 0.0 ! ! D37 D(15,2,4,16) -45.2112 -DE/DX = 0.0 ! ! D38 D(1,2,11,12) 108.3657 -DE/DX = 0.0 ! ! D39 D(1,2,11,13) -57.8959 -DE/DX = 0.0 ! ! D40 D(4,2,11,12) 127.6479 -DE/DX = 0.0 ! ! D41 D(4,2,11,13) -38.6138 -DE/DX = 0.0 ! ! D42 D(10,2,11,12) -6.5452 -DE/DX = 0.0 ! ! D43 D(10,2,11,13) -172.8068 -DE/DX = 0.0 ! ! D44 D(15,2,11,12) -160.5916 -DE/DX = 0.0 ! ! D45 D(15,2,11,13) 33.1468 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -49.4747 -DE/DX = 0.0 ! ! D47 D(13,3,4,2) -49.4699 -DE/DX = 0.0 ! ! D48 D(13,3,4,7) -171.7328 -DE/DX = 0.0 ! ! D49 D(13,3,4,8) 73.0766 -DE/DX = 0.0 ! ! D50 D(4,3,13,11) 57.8992 -DE/DX = 0.0 ! ! D51 D(4,3,13,14) -108.3624 -DE/DX = 0.0 ! ! D52 D(9,3,13,11) 172.8083 -DE/DX = 0.0 ! ! D53 D(9,3,13,14) 6.5467 -DE/DX = 0.0 ! ! D54 D(16,3,13,11) -33.1491 -DE/DX = 0.0 ! ! D55 D(16,3,13,14) 160.5892 -DE/DX = 0.0 ! ! D56 D(2,11,13,3) 0.0004 -DE/DX = 0.0 ! ! D57 D(2,11,13,14) 166.3613 -DE/DX = 0.0 ! ! D58 D(12,11,13,3) -166.3605 -DE/DX = 0.0 ! ! D59 D(12,11,13,14) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117687 -0.415450 0.033606 2 6 0 2.152774 -0.327409 0.057457 3 6 0 1.106945 2.349818 0.049469 4 6 0 -0.621964 0.875536 0.029865 5 1 0 -0.100440 -0.994233 -0.885483 6 1 0 -0.129289 -1.000245 0.946486 7 1 0 -0.999802 1.308168 -0.892143 8 1 0 -1.028617 1.302237 0.939840 9 1 0 0.632090 3.324447 0.132277 10 1 0 2.464115 -1.365393 0.146322 11 6 0 2.401758 0.560459 1.088245 12 1 0 2.812453 0.176338 2.020930 13 6 0 1.889748 1.871183 1.084343 14 1 0 1.929450 2.436800 2.014193 15 1 0 2.048820 0.024761 -0.962491 16 1 0 1.271346 2.015151 -0.968418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272293 0.000000 3 C 3.024348 2.874259 0.000000 4 C 1.385985 3.024402 2.272227 0.000000 5 H 1.086284 2.531949 3.676220 2.146132 0.000000 6 H 1.084191 2.539861 3.681825 2.145106 1.832206 7 H 2.146158 3.676355 2.531808 1.086291 2.471830 8 H 2.145111 3.681792 2.539844 1.084203 3.076864 9 H 3.815590 3.956530 1.087311 2.753235 4.497047 10 H 2.753325 1.087309 3.956524 3.815653 2.789145 11 C 2.900390 1.383049 2.440779 3.219058 3.545937 12 H 3.589623 2.131705 3.394029 4.030935 4.278133 13 C 3.219088 2.440795 1.383053 2.900333 4.006453 14 H 4.030983 3.394044 2.131718 3.589543 4.929560 15 H 2.424819 1.084031 2.705011 2.973495 2.379832 16 H 2.973430 2.704980 1.084032 2.424853 3.308333 6 7 8 9 10 6 H 0.000000 7 H 3.076868 0.000000 8 H 2.471894 1.832219 0.000000 9 H 4.466049 2.788887 2.738510 0.000000 10 H 2.738492 4.497227 4.465993 5.034988 0.000000 11 C 2.976926 4.006446 3.512795 3.418366 2.144764 12 H 3.345537 4.929535 4.146109 4.269845 2.452026 13 C 3.512920 3.545839 2.976816 2.144787 3.418362 14 H 4.146285 4.277981 3.345389 2.452075 4.269833 15 H 3.072293 3.308501 3.836851 3.754140 1.826051 16 H 3.836827 2.379865 3.072381 1.826043 3.754120 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 C 1.407184 2.145012 0.000000 14 H 2.145020 2.426813 1.089092 0.000000 15 H 2.148733 3.083328 2.761178 3.833122 0.000000 16 H 2.761126 3.833072 2.148714 3.083319 2.136855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576783 -0.693047 -0.227294 2 6 0 -0.447018 -1.437133 0.489561 3 6 0 -0.446851 1.437127 0.489607 4 6 0 1.576797 0.692937 -0.227365 5 1 0 2.075625 -1.235917 0.570491 6 1 0 1.473737 -1.236049 -1.160032 7 1 0 2.075657 1.235912 0.570348 8 1 0 1.473707 1.235845 -1.160166 9 1 0 -0.393917 2.517493 0.378922 10 1 0 -0.394220 -2.517495 0.378790 11 6 0 -1.322914 -0.703526 -0.289831 12 1 0 -1.870791 -1.213298 -1.081085 13 6 0 -1.322844 0.703658 -0.289813 14 1 0 -1.870672 1.213516 -1.081046 15 1 0 -0.126461 -1.068479 1.457271 16 1 0 -0.126385 1.068376 1.457310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406963 3.4576405 2.2552761 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25001 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67238 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85457 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93855 0.95404 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00752 1.05958 1.07025 Alpha virt. eigenvalues -- 1.11172 1.16089 1.23212 1.28857 1.38667 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52971 1.60926 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82977 1.92165 1.93229 Alpha virt. eigenvalues -- 1.96087 1.97570 1.99292 2.03555 2.05344 Alpha virt. eigenvalues -- 2.09032 2.13047 2.19532 2.19767 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43192 2.52854 2.57664 Alpha virt. eigenvalues -- 2.60460 2.60927 2.67135 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43249 4.53696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022967 0.090599 -0.014189 0.570314 0.376826 0.382179 2 C 0.090599 5.097603 -0.030619 -0.014187 -0.008624 -0.007003 3 C -0.014189 -0.030619 5.097611 0.090605 0.000867 0.000601 4 C 0.570314 -0.014187 0.090605 5.022965 -0.038180 -0.034303 5 H 0.376826 -0.008624 0.000867 -0.038180 0.570626 -0.042361 6 H 0.382179 -0.007003 0.000601 -0.034303 -0.042361 0.553312 7 H -0.038178 0.000868 -0.008627 0.376825 -0.008119 0.004827 8 H -0.034304 0.000600 -0.007005 0.382177 0.004827 -0.007938 9 H 0.000938 0.000390 0.362273 -0.004597 -0.000025 -0.000024 10 H -0.004595 0.362274 0.000390 0.000938 0.000387 -0.000780 11 C -0.013593 0.564550 -0.043049 -0.022208 0.000309 -0.002514 12 H 0.000601 -0.059614 0.006654 -0.000100 -0.000044 0.000399 13 C -0.022208 -0.043048 0.564548 -0.013597 0.000523 0.000449 14 H -0.000100 0.006654 -0.059615 0.000601 0.000006 -0.000006 15 H -0.013429 0.370662 0.005835 -0.006334 -0.002765 0.000917 16 H -0.006335 0.005835 0.370662 -0.013431 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.038178 -0.034304 0.000938 -0.004595 -0.013593 0.000601 2 C 0.000868 0.000600 0.000390 0.362274 0.564550 -0.059614 3 C -0.008627 -0.007005 0.362273 0.000390 -0.043049 0.006654 4 C 0.376825 0.382177 -0.004597 0.000938 -0.022208 -0.000100 5 H -0.008119 0.004827 -0.000025 0.000387 0.000309 -0.000044 6 H 0.004827 -0.007938 -0.000024 -0.000780 -0.002514 0.000399 7 H 0.570623 -0.042361 0.000387 -0.000025 0.000523 0.000006 8 H -0.042361 0.553319 -0.000780 -0.000024 0.000449 -0.000006 9 H 0.000387 -0.000780 0.573358 -0.000007 0.005469 -0.000159 10 H -0.000025 -0.000024 -0.000007 0.573356 -0.026903 -0.007312 11 C 0.000523 0.000449 0.005469 -0.026903 4.789074 0.369504 12 H 0.000006 -0.000006 -0.000159 -0.007312 0.369504 0.617449 13 C 0.000309 -0.002514 -0.026903 0.005469 0.546390 -0.045300 14 H -0.000044 0.000399 -0.007312 -0.000159 -0.045299 -0.008004 15 H 0.000433 -0.000001 -0.000092 -0.043171 -0.029610 0.005451 16 H -0.002765 0.000917 -0.043172 -0.000092 -0.013394 -0.000012 13 14 15 16 1 C -0.022208 -0.000100 -0.013429 -0.006335 2 C -0.043048 0.006654 0.370662 0.005835 3 C 0.564548 -0.059615 0.005835 0.370662 4 C -0.013597 0.000601 -0.006334 -0.013431 5 H 0.000523 0.000006 -0.002765 0.000433 6 H 0.000449 -0.000006 0.000917 -0.000001 7 H 0.000309 -0.000044 0.000433 -0.002765 8 H -0.002514 0.000399 -0.000001 0.000917 9 H -0.026903 -0.007312 -0.000092 -0.043172 10 H 0.005469 -0.000159 -0.043171 -0.000092 11 C 0.546390 -0.045299 -0.029610 -0.013394 12 H -0.045300 -0.008004 0.005451 -0.000012 13 C 4.789080 0.369504 -0.013393 -0.029610 14 H 0.369504 0.617447 -0.000012 0.005451 15 H -0.013393 -0.000012 0.564547 0.005135 16 H -0.029610 0.005451 0.005135 0.564552 Mulliken atomic charges: 1 1 C -0.297493 2 C -0.336941 3 C -0.336943 4 C -0.297489 5 H 0.145313 6 H 0.152245 7 H 0.145319 8 H 0.152242 9 H 0.140255 10 H 0.140254 11 C -0.079697 12 H 0.120488 13 C -0.079696 14 H 0.120489 15 H 0.155826 16 H 0.155826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000066 2 C -0.040861 3 C -0.040861 4 C 0.000072 11 C 0.040792 13 C 0.040793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.1973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0001 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6283 ZZ= -36.6994 XY= 0.0002 XZ= 2.5897 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9558 XY= 0.0002 XZ= 2.5897 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6421 YYY= 0.0000 ZZZ= 0.1711 XYY= 1.1162 XXY= 0.0001 XXZ= -1.8800 XZZ= 1.1872 YZZ= -0.0001 YYZ= -1.1642 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2399 YYYY= -313.5846 ZZZZ= -102.5891 XXXY= 0.0006 XXXZ= 16.8150 YYYX= 0.0016 YYYZ= 0.0009 ZZZX= 2.7281 ZZZY= -0.0004 XXYY= -122.2930 XXZZ= -82.8237 YYZZ= -71.9595 XXYZ= 0.0000 YYXZ= 4.1439 ZZXY= -0.0004 N-N= 2.239785027754D+02 E-N=-9.900813034812D+02 KE= 2.321594310491D+02 1|1|UNPC-CHWS-276|FTS|RB3LYP|6-31G(d)|C6H10|KM1710|06-Dec-2012|0||# op t=(calcfc,ts,noeigen) freq b3lyp/6-31g(d)||Title Card Required||0,1|C, -0.1176871106,-0.4154497584,0.0336059233|C,2.1527742026,-0.3274086161, 0.0574568069|C,1.1069447495,2.349818417,0.0494694817|C,-0.6219637956,0 .8755360162,0.0298646491|H,-0.1004404321,-0.994232605,-0.8854833615|H, -0.1292886057,-1.0002449304,0.9464860263|H,-0.9998019895,1.30816751,-0 .8921425429|H,-1.0286168004,1.3022371806,0.9398398192|H,0.6320899452,3 .3244469938,0.1322768642|H,2.4641152328,-1.3653925298,0.1463217076|C,2 .4017579498,0.5604590143,1.0882448165|H,2.8124526832,0.1763384424,2.02 09301542|C,1.8897475495,1.8711827771,1.0843428957|H,1.9294503904,2.436 7996127,2.0141932133|H,2.0488200693,0.0247610115,-0.9624905808|H,1.271 3462816,2.0151505643,-0.9684176828||Version=EM64W-G09RevC.01|State=1-A |HF=-234.5438966|RMSD=5.190e-009|RMSF=3.027e-006|Dipole=-0.1348211,-0. 0528008,-0.0556422|Quadrupole=-2.503398,0.8961181,1.6072798,-1.5650686 ,0.4905407,0.191838|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 31 minutes 27.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 18:32:41 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\DA\KM_TS2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1176871106,-0.4154497584,0.0336059233 C,0,2.1527742026,-0.3274086161,0.0574568069 C,0,1.1069447495,2.349818417,0.0494694817 C,0,-0.6219637956,0.8755360162,0.0298646491 H,0,-0.1004404321,-0.994232605,-0.8854833615 H,0,-0.1292886057,-1.0002449304,0.9464860263 H,0,-0.9998019895,1.30816751,-0.8921425429 H,0,-1.0286168004,1.3022371806,0.9398398192 H,0,0.6320899452,3.3244469938,0.1322768642 H,0,2.4641152328,-1.3653925298,0.1463217076 C,0,2.4017579498,0.5604590143,1.0882448165 H,0,2.8124526832,0.1763384424,2.0209301542 C,0,1.8897475495,1.8711827771,1.0843428957 H,0,1.9294503904,2.4367996127,2.0141932133 H,0,2.0488200693,0.0247610115,-0.9624905808 H,0,1.2713462816,2.0151505643,-0.9684176828 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0842 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.7533 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4248 calculate D2E/DX2 analytically ! ! R7 R(2,4) 3.0244 calculate D2E/DX2 analytically ! ! R8 R(2,10) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(2,11) 1.383 calculate D2E/DX2 analytically ! ! R10 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R11 R(3,4) 2.2722 calculate D2E/DX2 analytically ! ! R12 R(3,9) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(3,13) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.7532 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.4249 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.4072 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 90.7827 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 91.3038 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.9856 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 120.0525 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 131.5025 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 98.9093 calculate D2E/DX2 analytically ! ! A7 A(5,1,6) 115.1619 calculate D2E/DX2 analytically ! ! A8 A(5,1,10) 80.5563 calculate D2E/DX2 analytically ! ! A9 A(5,1,15) 74.6317 calculate D2E/DX2 analytically ! ! A10 A(6,1,10) 77.8465 calculate D2E/DX2 analytically ! ! A11 A(6,1,15) 116.9599 calculate D2E/DX2 analytically ! ! A12 A(10,1,15) 40.6803 calculate D2E/DX2 analytically ! ! A13 A(1,2,11) 102.2734 calculate D2E/DX2 analytically ! ! A14 A(4,2,10) 130.0273 calculate D2E/DX2 analytically ! ! A15 A(4,2,11) 85.2174 calculate D2E/DX2 analytically ! ! A16 A(4,2,15) 76.9513 calculate D2E/DX2 analytically ! ! A17 A(10,2,11) 120.0251 calculate D2E/DX2 analytically ! ! A18 A(10,2,15) 114.4872 calculate D2E/DX2 analytically ! ! A19 A(11,2,15) 120.6605 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 102.2733 calculate D2E/DX2 analytically ! ! A21 A(9,3,13) 120.0269 calculate D2E/DX2 analytically ! ! A22 A(9,3,16) 114.4862 calculate D2E/DX2 analytically ! ! A23 A(13,3,16) 120.6584 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 109.1165 calculate D2E/DX2 analytically ! ! A25 A(1,4,7) 119.9874 calculate D2E/DX2 analytically ! ! A26 A(1,4,8) 120.0521 calculate D2E/DX2 analytically ! ! A27 A(1,4,9) 131.5043 calculate D2E/DX2 analytically ! ! A28 A(1,4,16) 98.9044 calculate D2E/DX2 analytically ! ! A29 A(2,4,3) 63.8906 calculate D2E/DX2 analytically ! ! A30 A(2,4,7) 119.0297 calculate D2E/DX2 analytically ! ! A31 A(2,4,8) 119.5373 calculate D2E/DX2 analytically ! ! A32 A(2,4,9) 86.3053 calculate D2E/DX2 analytically ! ! A33 A(2,4,16) 58.2877 calculate D2E/DX2 analytically ! ! A34 A(3,4,7) 90.7777 calculate D2E/DX2 analytically ! ! A35 A(3,4,8) 91.306 calculate D2E/DX2 analytically ! ! A36 A(7,4,8) 115.1615 calculate D2E/DX2 analytically ! ! A37 A(7,4,9) 80.5467 calculate D2E/DX2 analytically ! ! A38 A(7,4,16) 74.6318 calculate D2E/DX2 analytically ! ! A39 A(8,4,9) 77.8518 calculate D2E/DX2 analytically ! ! A40 A(8,4,16) 116.9634 calculate D2E/DX2 analytically ! ! A41 A(9,4,16) 40.681 calculate D2E/DX2 analytically ! ! A42 A(2,11,12) 118.6681 calculate D2E/DX2 analytically ! ! A43 A(2,11,13) 122.0317 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 117.9113 calculate D2E/DX2 analytically ! ! A45 A(3,13,11) 122.0301 calculate D2E/DX2 analytically ! ! A46 A(3,13,14) 118.669 calculate D2E/DX2 analytically ! ! A47 A(11,13,14) 117.912 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,11) 171.721 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -73.0878 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,3) -102.5083 calculate D2E/DX2 analytically ! ! D4 D(5,1,4,7) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 154.2888 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) -104.9155 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,16) -77.331 calculate D2E/DX2 analytically ! ! D8 D(6,1,4,3) 103.2062 calculate D2E/DX2 analytically ! ! D9 D(6,1,4,7) -154.2846 calculate D2E/DX2 analytically ! ! D10 D(6,1,4,8) 0.0033 calculate D2E/DX2 analytically ! ! D11 D(6,1,4,9) 100.799 calculate D2E/DX2 analytically ! ! D12 D(6,1,4,16) 128.3835 calculate D2E/DX2 analytically ! ! D13 D(10,1,4,3) 2.4196 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,7) 104.9288 calculate D2E/DX2 analytically ! ! D15 D(10,1,4,8) -100.7833 calculate D2E/DX2 analytically ! ! D16 D(10,1,4,9) 0.0124 calculate D2E/DX2 analytically ! ! D17 D(10,1,4,16) 27.5969 calculate D2E/DX2 analytically ! ! D18 D(15,1,4,3) -25.1739 calculate D2E/DX2 analytically ! ! D19 D(15,1,4,7) 77.3353 calculate D2E/DX2 analytically ! ! D20 D(15,1,4,8) -128.3767 calculate D2E/DX2 analytically ! ! D21 D(15,1,4,9) -27.581 calculate D2E/DX2 analytically ! ! D22 D(15,1,4,16) 0.0035 calculate D2E/DX2 analytically ! ! D23 D(10,2,4,3) 174.0198 calculate D2E/DX2 analytically ! ! D24 D(10,2,4,7) -110.7366 calculate D2E/DX2 analytically ! ! D25 D(10,2,4,8) 98.4105 calculate D2E/DX2 analytically ! ! D26 D(10,2,4,9) 172.2117 calculate D2E/DX2 analytically ! ! D27 D(10,2,4,16) -156.3717 calculate D2E/DX2 analytically ! ! D28 D(11,2,4,3) 48.1835 calculate D2E/DX2 analytically ! ! D29 D(11,2,4,7) 123.4271 calculate D2E/DX2 analytically ! ! D30 D(11,2,4,8) -27.4258 calculate D2E/DX2 analytically ! ! D31 D(11,2,4,9) 46.3754 calculate D2E/DX2 analytically ! ! D32 D(11,2,4,16) 77.792 calculate D2E/DX2 analytically ! ! D33 D(15,2,4,3) -74.8198 calculate D2E/DX2 analytically ! ! D34 D(15,2,4,7) 0.4238 calculate D2E/DX2 analytically ! ! D35 D(15,2,4,8) -150.4291 calculate D2E/DX2 analytically ! ! D36 D(15,2,4,9) -76.6279 calculate D2E/DX2 analytically ! ! D37 D(15,2,4,16) -45.2112 calculate D2E/DX2 analytically ! ! D38 D(1,2,11,12) 108.3657 calculate D2E/DX2 analytically ! ! D39 D(1,2,11,13) -57.8959 calculate D2E/DX2 analytically ! ! D40 D(4,2,11,12) 127.6479 calculate D2E/DX2 analytically ! ! D41 D(4,2,11,13) -38.6138 calculate D2E/DX2 analytically ! ! D42 D(10,2,11,12) -6.5452 calculate D2E/DX2 analytically ! ! D43 D(10,2,11,13) -172.8068 calculate D2E/DX2 analytically ! ! D44 D(15,2,11,12) -160.5916 calculate D2E/DX2 analytically ! ! D45 D(15,2,11,13) 33.1468 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) -49.4747 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,2) -49.4699 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,7) -171.7328 calculate D2E/DX2 analytically ! ! D49 D(13,3,4,8) 73.0766 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,11) 57.8992 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,14) -108.3624 calculate D2E/DX2 analytically ! ! D52 D(9,3,13,11) 172.8083 calculate D2E/DX2 analytically ! ! D53 D(9,3,13,14) 6.5467 calculate D2E/DX2 analytically ! ! D54 D(16,3,13,11) -33.1491 calculate D2E/DX2 analytically ! ! D55 D(16,3,13,14) 160.5892 calculate D2E/DX2 analytically ! ! D56 D(2,11,13,3) 0.0004 calculate D2E/DX2 analytically ! ! D57 D(2,11,13,14) 166.3613 calculate D2E/DX2 analytically ! ! D58 D(12,11,13,3) -166.3605 calculate D2E/DX2 analytically ! ! D59 D(12,11,13,14) 0.0004 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 -0.117687 -0.415450 0.033606 2 6 0 2.152774 -0.327409 0.057457 3 6 0 1.106945 2.349818 0.049469 4 6 0 -0.621964 0.875536 0.029865 5 1 0 -0.100440 -0.994233 -0.885483 6 1 0 -0.129289 -1.000245 0.946486 7 1 0 -0.999802 1.308168 -0.892143 8 1 0 -1.028617 1.302237 0.939840 9 1 0 0.632090 3.324447 0.132277 10 1 0 2.464115 -1.365393 0.146322 11 6 0 2.401758 0.560459 1.088245 12 1 0 2.812453 0.176338 2.020930 13 6 0 1.889748 1.871183 1.084343 14 1 0 1.929450 2.436800 2.014193 15 1 0 2.048820 0.024761 -0.962491 16 1 0 1.271346 2.015151 -0.968418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272293 0.000000 3 C 3.024348 2.874259 0.000000 4 C 1.385985 3.024402 2.272227 0.000000 5 H 1.086284 2.531949 3.676220 2.146132 0.000000 6 H 1.084191 2.539861 3.681825 2.145106 1.832206 7 H 2.146158 3.676355 2.531808 1.086291 2.471830 8 H 2.145111 3.681792 2.539844 1.084203 3.076864 9 H 3.815590 3.956530 1.087311 2.753235 4.497047 10 H 2.753325 1.087309 3.956524 3.815653 2.789145 11 C 2.900390 1.383049 2.440779 3.219058 3.545937 12 H 3.589623 2.131705 3.394029 4.030935 4.278133 13 C 3.219088 2.440795 1.383053 2.900333 4.006453 14 H 4.030983 3.394044 2.131718 3.589543 4.929560 15 H 2.424819 1.084031 2.705011 2.973495 2.379832 16 H 2.973430 2.704980 1.084032 2.424853 3.308333 6 7 8 9 10 6 H 0.000000 7 H 3.076868 0.000000 8 H 2.471894 1.832219 0.000000 9 H 4.466049 2.788887 2.738510 0.000000 10 H 2.738492 4.497227 4.465993 5.034988 0.000000 11 C 2.976926 4.006446 3.512795 3.418366 2.144764 12 H 3.345537 4.929535 4.146109 4.269845 2.452026 13 C 3.512920 3.545839 2.976816 2.144787 3.418362 14 H 4.146285 4.277981 3.345389 2.452075 4.269833 15 H 3.072293 3.308501 3.836851 3.754140 1.826051 16 H 3.836827 2.379865 3.072381 1.826043 3.754120 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 C 1.407184 2.145012 0.000000 14 H 2.145020 2.426813 1.089092 0.000000 15 H 2.148733 3.083328 2.761178 3.833122 0.000000 16 H 2.761126 3.833072 2.148714 3.083319 2.136855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576783 -0.693047 -0.227294 2 6 0 -0.447018 -1.437133 0.489561 3 6 0 -0.446851 1.437127 0.489607 4 6 0 1.576797 0.692937 -0.227365 5 1 0 2.075625 -1.235917 0.570491 6 1 0 1.473737 -1.236049 -1.160032 7 1 0 2.075657 1.235912 0.570348 8 1 0 1.473707 1.235845 -1.160166 9 1 0 -0.393917 2.517493 0.378922 10 1 0 -0.394220 -2.517495 0.378790 11 6 0 -1.322914 -0.703526 -0.289831 12 1 0 -1.870791 -1.213298 -1.081085 13 6 0 -1.322844 0.703658 -0.289813 14 1 0 -1.870672 1.213516 -1.081046 15 1 0 -0.126461 -1.068479 1.457271 16 1 0 -0.126385 1.068376 1.457310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406963 3.4576405 2.2552761 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9785027754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\DA\KM_TS2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 1 cycles Convg = 0.1996D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-14 2.22D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25001 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67238 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85457 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93855 0.95404 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00752 1.05958 1.07025 Alpha virt. eigenvalues -- 1.11172 1.16089 1.23212 1.28857 1.38667 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52971 1.60926 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82977 1.92165 1.93229 Alpha virt. eigenvalues -- 1.96087 1.97570 1.99292 2.03555 2.05344 Alpha virt. eigenvalues -- 2.09032 2.13047 2.19532 2.19767 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43192 2.52854 2.57664 Alpha virt. eigenvalues -- 2.60460 2.60927 2.67135 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43249 4.53696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022967 0.090599 -0.014189 0.570314 0.376826 0.382179 2 C 0.090599 5.097603 -0.030619 -0.014187 -0.008624 -0.007003 3 C -0.014189 -0.030619 5.097611 0.090605 0.000867 0.000601 4 C 0.570314 -0.014187 0.090605 5.022965 -0.038180 -0.034303 5 H 0.376826 -0.008624 0.000867 -0.038180 0.570626 -0.042361 6 H 0.382179 -0.007003 0.000601 -0.034303 -0.042361 0.553312 7 H -0.038178 0.000868 -0.008627 0.376825 -0.008119 0.004827 8 H -0.034304 0.000600 -0.007005 0.382177 0.004827 -0.007938 9 H 0.000938 0.000390 0.362273 -0.004597 -0.000025 -0.000024 10 H -0.004595 0.362274 0.000390 0.000938 0.000387 -0.000780 11 C -0.013593 0.564550 -0.043049 -0.022208 0.000309 -0.002514 12 H 0.000601 -0.059614 0.006654 -0.000100 -0.000044 0.000399 13 C -0.022208 -0.043049 0.564548 -0.013597 0.000523 0.000449 14 H -0.000100 0.006654 -0.059615 0.000601 0.000006 -0.000006 15 H -0.013429 0.370662 0.005835 -0.006334 -0.002765 0.000917 16 H -0.006335 0.005835 0.370662 -0.013431 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.038178 -0.034304 0.000938 -0.004595 -0.013593 0.000601 2 C 0.000868 0.000600 0.000390 0.362274 0.564550 -0.059614 3 C -0.008627 -0.007005 0.362273 0.000390 -0.043049 0.006654 4 C 0.376825 0.382177 -0.004597 0.000938 -0.022208 -0.000100 5 H -0.008119 0.004827 -0.000025 0.000387 0.000309 -0.000044 6 H 0.004827 -0.007938 -0.000024 -0.000780 -0.002514 0.000399 7 H 0.570623 -0.042361 0.000387 -0.000025 0.000523 0.000006 8 H -0.042361 0.553319 -0.000780 -0.000024 0.000449 -0.000006 9 H 0.000387 -0.000780 0.573358 -0.000007 0.005469 -0.000159 10 H -0.000025 -0.000024 -0.000007 0.573356 -0.026903 -0.007312 11 C 0.000523 0.000449 0.005469 -0.026903 4.789074 0.369504 12 H 0.000006 -0.000006 -0.000159 -0.007312 0.369504 0.617449 13 C 0.000309 -0.002514 -0.026903 0.005469 0.546390 -0.045300 14 H -0.000044 0.000399 -0.007312 -0.000159 -0.045299 -0.008004 15 H 0.000433 -0.000001 -0.000092 -0.043172 -0.029610 0.005451 16 H -0.002765 0.000917 -0.043172 -0.000092 -0.013394 -0.000012 13 14 15 16 1 C -0.022208 -0.000100 -0.013429 -0.006335 2 C -0.043049 0.006654 0.370662 0.005835 3 C 0.564548 -0.059615 0.005835 0.370662 4 C -0.013597 0.000601 -0.006334 -0.013431 5 H 0.000523 0.000006 -0.002765 0.000433 6 H 0.000449 -0.000006 0.000917 -0.000001 7 H 0.000309 -0.000044 0.000433 -0.002765 8 H -0.002514 0.000399 -0.000001 0.000917 9 H -0.026903 -0.007312 -0.000092 -0.043172 10 H 0.005469 -0.000159 -0.043172 -0.000092 11 C 0.546390 -0.045299 -0.029610 -0.013394 12 H -0.045300 -0.008004 0.005451 -0.000012 13 C 4.789080 0.369504 -0.013393 -0.029610 14 H 0.369504 0.617447 -0.000012 0.005451 15 H -0.013393 -0.000012 0.564547 0.005135 16 H -0.029610 0.005451 0.005135 0.564552 Mulliken atomic charges: 1 1 C -0.297492 2 C -0.336941 3 C -0.336943 4 C -0.297489 5 H 0.145313 6 H 0.152245 7 H 0.145319 8 H 0.152242 9 H 0.140255 10 H 0.140254 11 C -0.079697 12 H 0.120489 13 C -0.079696 14 H 0.120489 15 H 0.155826 16 H 0.155826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000066 2 C -0.040861 3 C -0.040862 4 C 0.000072 11 C 0.040791 13 C 0.040793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.008341 2 C 0.067028 3 C 0.067046 4 C -0.008328 5 H 0.004330 6 H -0.005104 7 H 0.004341 8 H -0.005114 9 H 0.002059 10 H 0.002058 11 C -0.060596 12 H 0.005080 13 C -0.060612 14 H 0.005083 15 H -0.004460 16 H -0.004469 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009115 2 C 0.064626 3 C 0.064635 4 C -0.009101 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.055517 12 H 0.000000 13 C -0.055528 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.1973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6283 ZZ= -36.6994 XY= 0.0002 XZ= 2.5897 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9558 XY= 0.0002 XZ= 2.5897 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6421 YYY= 0.0000 ZZZ= 0.1711 XYY= 1.1162 XXY= 0.0001 XXZ= -1.8800 XZZ= 1.1872 YZZ= -0.0001 YYZ= -1.1642 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2399 YYYY= -313.5846 ZZZZ= -102.5891 XXXY= 0.0006 XXXZ= 16.8150 YYYX= 0.0016 YYYZ= 0.0009 ZZZX= 2.7281 ZZZY= -0.0004 XXYY= -122.2930 XXZZ= -82.8237 YYZZ= -71.9595 XXYZ= 0.0000 YYXZ= 4.1439 ZZXY= -0.0004 N-N= 2.239785027754D+02 E-N=-9.900813030218D+02 KE= 2.321594308984D+02 Exact polarizability: 76.083 0.000 80.746 6.786 0.000 50.528 Approx polarizability: 130.601 0.000 137.836 12.370 -0.001 74.224 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.0394 -6.2209 -0.0003 0.0005 0.0009 10.4226 Low frequencies --- 19.8824 135.8941 203.7904 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.0391 135.8397 203.7775 Red. masses -- 8.2383 2.1668 3.9493 Frc consts -- 1.3380 0.0236 0.0966 IR Inten -- 5.7952 0.7234 0.9932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 -0.10 0.12 0.09 0.05 0.16 0.06 0.16 -0.12 2 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 3 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 4 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 5 1 0.09 0.05 -0.06 0.06 0.29 0.35 0.04 0.02 -0.21 6 1 0.13 0.04 -0.02 0.21 -0.20 0.29 -0.08 0.29 -0.18 7 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 -0.04 0.02 0.21 8 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 9 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 10 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 11 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 12 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 -0.20 -0.04 0.13 13 6 0.01 -0.07 -0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 14 1 -0.09 0.01 0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 15 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 -0.07 0.01 16 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 4 5 6 A A A Frequencies -- 284.4994 377.1624 404.7202 Red. masses -- 2.7214 2.5726 2.8936 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3293 0.1094 2.3301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 2 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.02 3 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 4 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 5 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.07 6 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 7 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.06 8 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 9 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 10 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.02 0.07 11 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 12 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 13 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 14 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 15 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 16 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.5199 591.2572 624.1242 Red. masses -- 2.5095 2.0017 1.0935 Frc consts -- 0.3558 0.4123 0.2510 IR Inten -- 0.6232 0.0138 1.6074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 2 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 -0.02 3 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 -0.02 4 6 0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 5 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 0.44 -0.06 -0.24 6 1 -0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 0.06 0.07 7 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 0.44 0.06 -0.24 8 1 0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 -0.06 0.07 9 1 0.06 -0.03 0.09 0.12 -0.04 0.33 0.02 -0.01 -0.06 10 1 -0.06 -0.03 -0.09 -0.12 -0.04 -0.33 0.02 0.01 -0.06 11 6 -0.14 0.00 0.14 0.10 0.11 0.11 -0.02 0.00 -0.01 12 1 -0.40 -0.04 0.34 0.21 0.02 0.10 -0.04 -0.01 0.00 13 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 -0.02 0.00 -0.01 14 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 -0.04 0.01 0.00 15 1 0.31 -0.09 -0.14 0.08 -0.48 0.21 -0.02 -0.02 0.00 16 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 -0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.8686 782.5147 815.2209 Red. masses -- 1.2074 1.5039 1.1180 Frc consts -- 0.3455 0.5426 0.4378 IR Inten -- 24.2210 0.5107 0.1686 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 2 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.02 3 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.03 4 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 5 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.34 0.14 -0.09 6 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.33 -0.05 -0.06 7 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.34 -0.14 -0.09 8 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.33 0.05 -0.06 9 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 -0.27 0.04 0.06 10 1 0.32 0.09 -0.28 0.42 0.10 -0.31 -0.27 -0.04 0.06 11 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 12 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 -0.01 13 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 14 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 -0.01 15 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 -0.31 -0.15 0.19 16 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 -0.31 0.15 0.19 13 14 15 A A A Frequencies -- 855.3196 910.3348 951.6142 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4438 0.5631 0.7340 IR Inten -- 0.2463 13.8162 17.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 3 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 4 6 -0.01 -0.01 -0.02 -0.07 0.01 0.02 -0.02 0.01 0.01 5 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 6 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 7 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 8 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 9 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 10 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 11 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 12 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 13 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 14 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 15 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 16 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5308 984.5985 992.4621 Red. masses -- 1.2875 1.3170 1.1332 Frc consts -- 0.7160 0.7523 0.6576 IR Inten -- 0.1542 2.8269 2.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.05 0.00 -0.04 2 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.04 -0.01 0.02 3 6 -0.01 0.07 0.05 -0.06 0.00 0.04 0.04 -0.01 -0.02 4 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 0.00 0.04 5 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 -0.29 0.06 0.16 6 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 0.53 0.00 -0.11 7 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 0.29 0.05 -0.16 8 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 -0.53 0.00 0.11 9 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 -0.14 0.01 0.05 10 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 0.14 0.01 -0.05 11 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 0.01 12 1 -0.30 -0.07 0.16 0.25 0.04 -0.19 0.12 -0.01 -0.06 13 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 14 1 -0.30 0.07 0.16 -0.25 0.04 0.19 -0.12 -0.01 0.06 15 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 0.19 0.05 -0.08 16 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 -0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1010.9908 1016.8323 1110.3359 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1980 IR Inten -- 27.8755 5.3503 1.4925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.02 0.00 -0.03 -0.01 0.01 0.00 2 6 -0.06 0.02 0.03 0.02 0.02 0.00 -0.07 0.03 -0.05 3 6 -0.06 -0.02 0.03 -0.02 0.02 0.00 -0.07 -0.03 -0.05 4 6 -0.05 0.00 0.02 -0.02 0.00 0.03 -0.01 -0.01 0.00 5 1 0.28 0.09 -0.11 -0.22 -0.02 0.10 0.08 0.04 -0.03 6 1 0.30 0.13 -0.09 0.13 -0.02 -0.03 0.05 0.04 -0.02 7 1 0.28 -0.09 -0.11 0.22 -0.03 -0.10 0.08 -0.04 -0.03 8 1 0.30 -0.13 -0.09 -0.13 -0.02 0.03 0.05 -0.04 -0.02 9 1 0.09 -0.06 -0.19 -0.01 0.03 0.08 0.15 -0.05 -0.01 10 1 0.09 0.06 -0.19 0.01 0.03 -0.08 0.15 0.05 -0.01 11 6 0.01 0.01 -0.01 0.04 -0.01 -0.04 0.08 0.10 0.07 12 1 0.08 -0.07 -0.01 -0.39 -0.08 0.31 -0.16 0.55 -0.04 13 6 0.01 -0.01 -0.01 -0.04 -0.01 0.04 0.08 -0.10 0.07 14 1 0.08 0.07 -0.01 0.39 -0.08 -0.31 -0.16 -0.55 -0.04 15 1 0.45 -0.02 -0.13 -0.34 -0.11 0.18 -0.18 0.25 -0.10 16 1 0.45 0.02 -0.13 0.34 -0.11 -0.18 -0.18 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.6139 1255.4756 1260.4863 Red. masses -- 1.5294 1.4108 1.7932 Frc consts -- 1.1195 1.3102 1.6786 IR Inten -- 0.4962 0.0409 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 2 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 3 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 4 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 5 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 6 1 0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 7 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 8 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 9 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 10 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 11 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 12 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 13 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 14 1 -0.12 -0.32 -0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 15 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 16 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.3628 1326.9207 1454.9627 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2768 1.5196 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 2 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 3 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 4 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 5 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 6 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 7 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 8 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 0.01 0.00 0.00 9 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 10 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 11 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.06 12 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 13 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.06 14 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 15 1 0.25 -0.27 0.14 0.19 -0.23 0.12 0.10 -0.36 0.10 16 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 -0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4627 1514.3389 1567.9539 Red. masses -- 1.1082 1.6328 1.4338 Frc consts -- 1.4544 2.2061 2.0769 IR Inten -- 1.1759 6.8580 2.5631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 2 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.04 3 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.04 4 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 5 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 -0.03 0.27 0.27 6 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 -0.18 0.27 -0.20 7 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 -0.03 -0.27 0.27 8 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 -0.18 -0.27 -0.20 9 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.02 -0.25 10 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.10 -0.02 -0.25 11 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 12 1 0.00 -0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 13 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 14 1 0.00 -0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 15 1 -0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.09 16 1 0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.09 31 32 33 A A A Frequencies -- 1613.4696 1617.2770 3152.8260 Red. masses -- 2.4785 2.3653 1.0815 Frc consts -- 3.8016 3.6450 6.3342 IR Inten -- 1.3578 0.6246 4.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.09 0.06 -0.10 0.10 -0.10 0.00 -0.01 0.00 3 6 0.06 0.09 0.06 0.10 0.10 0.10 0.00 -0.01 0.00 4 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.21 -0.23 0.01 0.00 -0.01 0.02 -0.02 0.03 6 1 0.11 -0.22 0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 7 1 -0.04 0.21 -0.23 -0.01 0.00 0.01 -0.02 -0.02 -0.03 8 1 0.11 0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 9 1 -0.07 0.07 -0.22 -0.16 0.08 -0.33 0.01 0.20 -0.02 10 1 -0.07 -0.07 -0.21 0.16 0.08 0.33 -0.01 0.20 0.02 11 6 -0.06 0.16 -0.04 0.11 -0.10 0.11 0.03 0.03 0.04 12 1 0.10 -0.14 0.05 -0.09 0.37 -0.04 -0.34 -0.31 -0.49 13 6 -0.06 -0.16 -0.04 -0.11 -0.10 -0.11 -0.03 0.03 -0.04 14 1 0.10 0.14 0.05 0.09 0.37 0.04 0.34 -0.31 0.49 15 1 -0.06 0.36 -0.07 0.06 -0.38 0.03 -0.02 -0.03 -0.06 16 1 -0.06 -0.36 -0.07 -0.06 -0.38 -0.03 0.02 -0.03 0.06 34 35 36 A A A Frequencies -- 3162.2026 3163.1498 3170.4162 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2063 6.2757 6.2877 IR Inten -- 2.9973 23.1915 26.9118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 2 6 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 3 6 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 4 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 5 1 -0.24 0.26 -0.41 -0.04 0.04 -0.06 -0.08 0.09 -0.13 6 1 0.05 0.18 0.33 0.01 0.03 0.05 0.02 0.07 0.12 7 1 0.24 0.27 0.41 -0.03 -0.04 -0.06 0.08 0.09 0.14 8 1 -0.05 0.19 -0.34 0.01 -0.03 0.05 -0.02 0.07 -0.13 9 1 -0.01 -0.15 0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 10 1 0.01 -0.14 -0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 11 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 12 1 -0.05 -0.05 -0.08 0.19 0.18 0.27 0.09 0.07 0.12 13 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 14 1 0.05 -0.05 0.07 0.19 -0.18 0.28 -0.09 0.07 -0.12 15 1 0.04 0.05 0.13 0.10 0.13 0.29 -0.12 -0.15 -0.35 16 1 -0.05 0.05 -0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.4268 3177.4993 3239.0624 Red. masses -- 1.0665 1.0831 1.1144 Frc consts -- 6.3321 6.4431 6.8885 IR Inten -- 10.6018 7.6438 1.0598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 3 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 4 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 5 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 6 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 0.06 0.27 0.46 7 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 8 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 -0.06 0.27 -0.47 9 1 0.00 0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 10 1 0.00 -0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.01 11 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 12 1 0.10 0.09 0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 13 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 14 1 0.10 -0.09 0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 15 1 -0.01 -0.01 -0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 16 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.6937 3247.1657 3263.4079 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9125 6.9208 7.0074 IR Inten -- 8.1832 15.9527 22.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 2 6 0.01 0.05 0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 -0.05 0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 4 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 -0.01 0.07 5 1 0.02 -0.02 0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 6 1 0.01 0.04 0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 7 1 0.02 0.02 0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 8 1 0.01 -0.04 0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.47 9 1 0.03 0.43 -0.04 0.02 0.38 -0.03 0.00 0.05 0.00 10 1 0.03 -0.42 -0.04 -0.02 0.38 0.04 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.04 -0.06 0.03 0.03 0.05 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.04 -0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 15 1 -0.17 -0.19 -0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 16 1 -0.17 0.19 -0.49 -0.16 0.18 -0.47 -0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 415.77229 521.95744 800.23070 X 0.99977 0.00001 0.02153 Y -0.00001 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10824 Rotational constants (GHZ): 4.34070 3.45764 2.25528 1 imaginary frequencies ignored. Zero-point vibrational energy 369076.1 (Joules/Mol) 88.21129 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.44 293.19 409.33 542.65 582.30 (Kelvin) 705.75 850.69 897.97 1002.64 1125.86 1172.92 1230.61 1309.77 1369.16 1397.81 1416.62 1427.93 1454.59 1462.99 1597.52 1603.68 1806.35 1813.56 1843.59 1909.14 2093.36 2147.32 2178.79 2255.93 2321.42 2326.90 4536.21 4549.70 4551.06 4561.52 4567.29 4571.71 4660.28 4668.38 4671.94 4695.31 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.841 11.937 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.871622D-51 -51.059672 -117.569240 Total V=0 0.397721D+14 13.599579 31.314187 Vib (Bot) 0.199909D-63 -63.699169 -146.672756 Vib (Bot) 1 0.149854D+01 0.175667 0.404488 Vib (Bot) 2 0.977071D+00 -0.010074 -0.023196 Vib (Bot) 3 0.674176D+00 -0.171227 -0.394265 Vib (Bot) 4 0.480333D+00 -0.318458 -0.733276 Vib (Bot) 5 0.438867D+00 -0.357667 -0.823558 Vib (Bot) 6 0.337868D+00 -0.471254 -1.085101 Vib (Bot) 7 0.254814D+00 -0.593776 -1.367220 Vib (V=0) 0.912183D+01 0.960082 2.210670 Vib (V=0) 1 0.207975D+01 0.318011 0.732248 Vib (V=0) 2 0.159757D+01 0.203461 0.468486 Vib (V=0) 3 0.133935D+01 0.126895 0.292186 Vib (V=0) 4 0.119334D+01 0.076764 0.176756 Vib (V=0) 5 0.116529D+01 0.066432 0.152966 Vib (V=0) 6 0.110345D+01 0.042753 0.098444 Vib (V=0) 7 0.106119D+01 0.025792 0.059388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002038 0.000003394 -0.000000306 2 6 -0.000006480 -0.000005365 -0.000001325 3 6 -0.000005725 0.000001390 -0.000001370 4 6 0.000003253 0.000008030 0.000002765 5 1 -0.000001587 -0.000001318 0.000000849 6 1 -0.000000629 0.000000554 0.000000457 7 1 -0.000001768 -0.000005613 0.000005029 8 1 0.000001562 -0.000003958 -0.000006369 9 1 0.000001500 -0.000001885 -0.000000023 10 1 -0.000000663 0.000000823 -0.000002434 11 6 0.000001994 0.000005788 0.000003480 12 1 0.000001180 0.000000615 -0.000000187 13 6 0.000004172 -0.000002454 -0.000000158 14 1 0.000000569 -0.000000331 -0.000000086 15 1 0.000002590 -0.000001745 0.000000125 16 1 -0.000002004 0.000002078 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008030 RMS 0.000003023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008069 RMS 0.000001316 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01859 0.00106 0.00338 0.00717 0.00880 Eigenvalues --- 0.01060 0.01267 0.01394 0.01501 0.01548 Eigenvalues --- 0.01615 0.01786 0.01856 0.02172 0.02499 Eigenvalues --- 0.02642 0.03125 0.03300 0.04114 0.05328 Eigenvalues --- 0.06256 0.06586 0.07366 0.09147 0.09886 Eigenvalues --- 0.12199 0.12462 0.14159 0.27104 0.28085 Eigenvalues --- 0.29136 0.30170 0.35025 0.35246 0.35488 Eigenvalues --- 0.35962 0.36169 0.36706 0.36840 0.41053 Eigenvalues --- 0.43207 0.43957 Eigenvectors required to have negative eigenvalues: R11 R1 R17 R5 R7 1 0.45433 0.39381 0.30983 0.26124 0.25254 D54 D55 D45 D44 D5 1 0.20209 0.18629 -0.17369 -0.15740 0.13232 Angle between quadratic step and forces= 81.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005625 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 4.29401 0.00000 0.00000 0.00004 0.00004 4.29405 R2 2.61913 0.00000 0.00000 -0.00002 -0.00002 2.61911 R3 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R4 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R5 5.20303 0.00000 0.00000 0.00001 0.00001 5.20304 R6 4.58224 0.00000 0.00000 0.00008 0.00008 4.58232 R7 5.71529 0.00000 0.00000 0.00004 0.00004 5.71533 R8 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R9 2.61358 0.00001 0.00000 0.00000 0.00000 2.61359 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29389 0.00000 0.00000 0.00017 0.00017 4.29406 R12 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R13 2.61359 0.00000 0.00000 -0.00001 -0.00001 2.61358 R14 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R15 2.05279 -0.00001 0.00000 -0.00001 -0.00001 2.05278 R16 2.04885 -0.00001 0.00000 -0.00002 -0.00002 2.04882 R17 5.20286 0.00000 0.00000 0.00019 0.00019 5.20305 R18 4.58231 0.00000 0.00000 0.00002 0.00002 4.58232 R19 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R20 2.65919 0.00000 0.00000 0.00001 0.00001 2.65920 R21 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.58446 0.00000 0.00000 -0.00002 -0.00002 1.58444 A2 1.59355 0.00000 0.00000 -0.00001 -0.00001 1.59354 A3 2.09414 0.00000 0.00000 0.00001 0.00001 2.09416 A4 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A5 2.29515 0.00000 0.00000 0.00002 0.00002 2.29517 A6 1.72629 0.00000 0.00000 -0.00001 -0.00001 1.72628 A7 2.00996 0.00000 0.00000 0.00000 0.00000 2.00995 A8 1.40597 0.00000 0.00000 -0.00005 -0.00005 1.40592 A9 1.30257 0.00000 0.00000 0.00001 0.00001 1.30258 A10 1.35868 0.00000 0.00000 0.00002 0.00002 1.35870 A11 2.04133 0.00000 0.00000 -0.00001 -0.00001 2.04133 A12 0.71000 0.00000 0.00000 -0.00001 -0.00001 0.71000 A13 1.78501 0.00000 0.00000 0.00000 0.00000 1.78500 A14 2.26940 0.00000 0.00000 -0.00002 -0.00002 2.26938 A15 1.48732 0.00000 0.00000 0.00003 0.00003 1.48735 A16 1.34305 0.00000 0.00000 -0.00001 -0.00001 1.34305 A17 2.09483 0.00000 0.00000 0.00002 0.00002 2.09485 A18 1.99818 0.00000 0.00000 -0.00002 -0.00002 1.99816 A19 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A20 1.78501 0.00000 0.00000 0.00000 0.00000 1.78500 A21 2.09486 0.00000 0.00000 -0.00001 -0.00001 2.09485 A22 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A23 2.10589 0.00000 0.00000 0.00004 0.00004 2.10592 A24 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A25 2.09418 0.00000 0.00000 -0.00002 -0.00002 2.09416 A26 2.09530 0.00000 0.00000 0.00000 0.00000 2.09531 A27 2.29518 0.00000 0.00000 -0.00002 -0.00002 2.29517 A28 1.72621 0.00000 0.00000 0.00007 0.00007 1.72628 A29 1.11510 0.00000 0.00000 0.00001 0.00001 1.11511 A30 2.07746 0.00000 0.00000 -0.00003 -0.00003 2.07743 A31 2.08632 0.00000 0.00000 0.00004 0.00004 2.08636 A32 1.50631 0.00000 0.00000 -0.00001 -0.00001 1.50630 A33 1.01731 0.00000 0.00000 0.00004 0.00004 1.01736 A34 1.58437 0.00000 0.00000 0.00007 0.00007 1.58444 A35 1.59359 0.00000 0.00000 -0.00005 -0.00005 1.59354 A36 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A37 1.40581 0.00000 0.00000 0.00012 0.00012 1.40592 A38 1.30257 0.00000 0.00000 0.00001 0.00001 1.30258 A39 1.35877 0.00000 0.00000 -0.00008 -0.00008 1.35869 A40 2.04140 0.00000 0.00000 -0.00007 -0.00007 2.04132 A41 0.71002 0.00000 0.00000 -0.00002 -0.00002 0.70999 A42 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A43 2.12986 0.00000 0.00000 0.00001 0.00001 2.12987 A44 2.05794 0.00000 0.00000 -0.00001 -0.00001 2.05793 A45 2.12983 0.00000 0.00000 0.00004 0.00004 2.12987 A46 2.07117 0.00000 0.00000 -0.00002 -0.00002 2.07115 A47 2.05795 0.00000 0.00000 -0.00003 -0.00003 2.05793 D1 2.99710 0.00000 0.00000 0.00008 0.00008 2.99718 D2 -1.27562 0.00000 0.00000 0.00008 0.00008 -1.27555 D3 -1.78911 0.00000 0.00000 -0.00010 -0.00010 -1.78920 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 2.69285 0.00000 0.00000 -0.00004 -0.00004 2.69281 D6 -1.83112 0.00000 0.00000 -0.00017 -0.00017 -1.83129 D7 -1.34968 0.00000 0.00000 -0.00007 -0.00007 -1.34975 D8 1.80129 0.00000 0.00000 -0.00011 -0.00011 1.80117 D9 -2.69277 0.00000 0.00000 -0.00004 -0.00004 -2.69281 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 1.75927 0.00000 0.00000 -0.00019 -0.00019 1.75909 D12 2.24071 0.00000 0.00000 -0.00009 -0.00009 2.24063 D13 0.04223 0.00000 0.00000 -0.00015 -0.00015 0.04208 D14 1.83135 0.00000 0.00000 -0.00007 -0.00007 1.83128 D15 -1.75900 0.00000 0.00000 -0.00010 -0.00010 -1.75910 D16 0.00022 0.00000 0.00000 -0.00023 -0.00023 -0.00001 D17 0.48166 0.00000 0.00000 -0.00013 -0.00013 0.48153 D18 -0.43937 0.00000 0.00000 -0.00009 -0.00009 -0.43946 D19 1.34976 0.00000 0.00000 -0.00001 -0.00001 1.34974 D20 -2.24060 0.00000 0.00000 -0.00004 -0.00004 -2.24063 D21 -0.48138 0.00000 0.00000 -0.00016 -0.00016 -0.48154 D22 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D23 3.03722 0.00000 0.00000 -0.00001 -0.00001 3.03721 D24 -1.93272 0.00000 0.00000 0.00011 0.00011 -1.93261 D25 1.71759 0.00000 0.00000 0.00008 0.00008 1.71766 D26 3.00566 0.00000 0.00000 -0.00003 -0.00003 3.00563 D27 -2.72920 0.00000 0.00000 -0.00002 -0.00002 -2.72922 D28 0.84096 0.00000 0.00000 -0.00005 -0.00005 0.84091 D29 2.15421 0.00000 0.00000 0.00007 0.00007 2.15428 D30 -0.47867 0.00000 0.00000 0.00004 0.00004 -0.47863 D31 0.80940 0.00000 0.00000 -0.00007 -0.00007 0.80933 D32 1.35773 0.00000 0.00000 -0.00005 -0.00005 1.35767 D33 -1.30585 0.00000 0.00000 -0.00004 -0.00004 -1.30589 D34 0.00740 0.00000 0.00000 0.00008 0.00008 0.00747 D35 -2.62548 0.00000 0.00000 0.00005 0.00005 -2.62544 D36 -1.33741 0.00000 0.00000 -0.00006 -0.00006 -1.33747 D37 -0.78909 0.00000 0.00000 -0.00004 -0.00004 -0.78913 D38 1.89134 0.00000 0.00000 -0.00002 -0.00002 1.89132 D39 -1.01047 0.00000 0.00000 0.00000 0.00000 -1.01048 D40 2.22788 0.00000 0.00000 0.00000 0.00000 2.22787 D41 -0.67394 0.00000 0.00000 0.00001 0.00001 -0.67393 D42 -0.11423 0.00000 0.00000 -0.00001 -0.00001 -0.11424 D43 -3.01605 0.00000 0.00000 0.00001 0.00001 -3.01604 D44 -2.80285 0.00000 0.00000 0.00001 0.00001 -2.80285 D45 0.57852 0.00000 0.00000 0.00002 0.00002 0.57854 D46 -0.86350 0.00000 0.00000 0.00014 0.00014 -0.86335 D47 -0.86341 0.00000 0.00000 0.00006 0.00006 -0.86336 D48 -2.99730 0.00000 0.00000 0.00013 0.00013 -2.99717 D49 1.27543 0.00000 0.00000 0.00013 0.00013 1.27556 D50 1.01053 0.00000 0.00000 -0.00006 -0.00006 1.01048 D51 -1.89128 0.00000 0.00000 -0.00004 -0.00004 -1.89132 D52 3.01607 0.00000 0.00000 -0.00004 -0.00004 3.01604 D53 0.11426 0.00000 0.00000 -0.00002 -0.00002 0.11424 D54 -0.57856 0.00000 0.00000 0.00002 0.00002 -0.57854 D55 2.80281 0.00000 0.00000 0.00004 0.00004 2.80285 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 2.90355 0.00000 0.00000 -0.00002 -0.00002 2.90353 D58 -2.90354 0.00000 0.00000 0.00001 0.00001 -2.90353 D59 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-8.090440D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R5 R(1,10) 2.7533 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4248 -DE/DX = 0.0 ! ! R7 R(2,4) 3.0244 -DE/DX = 0.0 ! ! R8 R(2,10) 1.0873 -DE/DX = 0.0 ! ! R9 R(2,11) 1.383 -DE/DX = 0.0 ! ! R10 R(2,15) 1.084 -DE/DX = 0.0 ! ! R11 R(3,4) 2.2722 -DE/DX = 0.0 ! ! R12 R(3,9) 1.0873 -DE/DX = 0.0 ! ! R13 R(3,13) 1.3831 -DE/DX = 0.0 ! ! R14 R(3,16) 1.084 -DE/DX = 0.0 ! ! R15 R(4,7) 1.0863 -DE/DX = 0.0 ! ! R16 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R17 R(4,9) 2.7532 -DE/DX = 0.0 ! ! R18 R(4,16) 2.4249 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R20 R(11,13) 1.4072 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,5) 90.7827 -DE/DX = 0.0 ! ! A2 A(2,1,6) 91.3038 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.9856 -DE/DX = 0.0 ! ! A4 A(4,1,6) 120.0525 -DE/DX = 0.0 ! ! A5 A(4,1,10) 131.5025 -DE/DX = 0.0 ! ! A6 A(4,1,15) 98.9093 -DE/DX = 0.0 ! ! A7 A(5,1,6) 115.1619 -DE/DX = 0.0 ! ! A8 A(5,1,10) 80.5563 -DE/DX = 0.0 ! ! A9 A(5,1,15) 74.6317 -DE/DX = 0.0 ! ! A10 A(6,1,10) 77.8465 -DE/DX = 0.0 ! ! A11 A(6,1,15) 116.9599 -DE/DX = 0.0 ! ! A12 A(10,1,15) 40.6803 -DE/DX = 0.0 ! ! A13 A(1,2,11) 102.2734 -DE/DX = 0.0 ! ! A14 A(4,2,10) 130.0273 -DE/DX = 0.0 ! ! A15 A(4,2,11) 85.2174 -DE/DX = 0.0 ! ! A16 A(4,2,15) 76.9513 -DE/DX = 0.0 ! ! A17 A(10,2,11) 120.0251 -DE/DX = 0.0 ! ! A18 A(10,2,15) 114.4872 -DE/DX = 0.0 ! ! A19 A(11,2,15) 120.6605 -DE/DX = 0.0 ! ! A20 A(4,3,13) 102.2733 -DE/DX = 0.0 ! ! A21 A(9,3,13) 120.0269 -DE/DX = 0.0 ! ! A22 A(9,3,16) 114.4862 -DE/DX = 0.0 ! ! A23 A(13,3,16) 120.6584 -DE/DX = 0.0 ! ! A24 A(1,4,3) 109.1165 -DE/DX = 0.0 ! ! A25 A(1,4,7) 119.9874 -DE/DX = 0.0 ! ! A26 A(1,4,8) 120.0521 -DE/DX = 0.0 ! ! A27 A(1,4,9) 131.5043 -DE/DX = 0.0 ! ! A28 A(1,4,16) 98.9044 -DE/DX = 0.0 ! ! A29 A(2,4,3) 63.8906 -DE/DX = 0.0 ! ! A30 A(2,4,7) 119.0297 -DE/DX = 0.0 ! ! A31 A(2,4,8) 119.5373 -DE/DX = 0.0 ! ! A32 A(2,4,9) 86.3053 -DE/DX = 0.0 ! ! A33 A(2,4,16) 58.2877 -DE/DX = 0.0 ! ! A34 A(3,4,7) 90.7777 -DE/DX = 0.0 ! ! A35 A(3,4,8) 91.306 -DE/DX = 0.0 ! ! A36 A(7,4,8) 115.1615 -DE/DX = 0.0 ! ! A37 A(7,4,9) 80.5467 -DE/DX = 0.0 ! ! A38 A(7,4,16) 74.6318 -DE/DX = 0.0 ! ! A39 A(8,4,9) 77.8518 -DE/DX = 0.0 ! ! A40 A(8,4,16) 116.9634 -DE/DX = 0.0 ! ! A41 A(9,4,16) 40.681 -DE/DX = 0.0 ! ! A42 A(2,11,12) 118.6681 -DE/DX = 0.0 ! ! A43 A(2,11,13) 122.0317 -DE/DX = 0.0 ! ! A44 A(12,11,13) 117.9113 -DE/DX = 0.0 ! ! A45 A(3,13,11) 122.0301 -DE/DX = 0.0 ! ! A46 A(3,13,14) 118.669 -DE/DX = 0.0 ! ! A47 A(11,13,14) 117.912 -DE/DX = 0.0 ! ! D1 D(5,1,2,11) 171.721 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -73.0878 -DE/DX = 0.0 ! ! D3 D(5,1,4,3) -102.5083 -DE/DX = 0.0 ! ! D4 D(5,1,4,7) 0.0009 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 154.2888 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -104.9155 -DE/DX = 0.0 ! ! D7 D(5,1,4,16) -77.331 -DE/DX = 0.0 ! ! D8 D(6,1,4,3) 103.2062 -DE/DX = 0.0 ! ! D9 D(6,1,4,7) -154.2846 -DE/DX = 0.0 ! ! D10 D(6,1,4,8) 0.0033 -DE/DX = 0.0 ! ! D11 D(6,1,4,9) 100.799 -DE/DX = 0.0 ! ! D12 D(6,1,4,16) 128.3835 -DE/DX = 0.0 ! ! D13 D(10,1,4,3) 2.4196 -DE/DX = 0.0 ! ! D14 D(10,1,4,7) 104.9288 -DE/DX = 0.0 ! ! D15 D(10,1,4,8) -100.7833 -DE/DX = 0.0 ! ! D16 D(10,1,4,9) 0.0124 -DE/DX = 0.0 ! ! D17 D(10,1,4,16) 27.5969 -DE/DX = 0.0 ! ! D18 D(15,1,4,3) -25.1739 -DE/DX = 0.0 ! ! D19 D(15,1,4,7) 77.3353 -DE/DX = 0.0 ! ! D20 D(15,1,4,8) -128.3767 -DE/DX = 0.0 ! ! D21 D(15,1,4,9) -27.581 -DE/DX = 0.0 ! ! D22 D(15,1,4,16) 0.0035 -DE/DX = 0.0 ! ! D23 D(10,2,4,3) 174.0198 -DE/DX = 0.0 ! ! D24 D(10,2,4,7) -110.7366 -DE/DX = 0.0 ! ! D25 D(10,2,4,8) 98.4105 -DE/DX = 0.0 ! ! D26 D(10,2,4,9) 172.2117 -DE/DX = 0.0 ! ! D27 D(10,2,4,16) -156.3717 -DE/DX = 0.0 ! ! D28 D(11,2,4,3) 48.1835 -DE/DX = 0.0 ! ! D29 D(11,2,4,7) 123.4271 -DE/DX = 0.0 ! ! D30 D(11,2,4,8) -27.4258 -DE/DX = 0.0 ! ! D31 D(11,2,4,9) 46.3754 -DE/DX = 0.0 ! ! D32 D(11,2,4,16) 77.792 -DE/DX = 0.0 ! ! D33 D(15,2,4,3) -74.8198 -DE/DX = 0.0 ! ! D34 D(15,2,4,7) 0.4238 -DE/DX = 0.0 ! ! D35 D(15,2,4,8) -150.4291 -DE/DX = 0.0 ! ! D36 D(15,2,4,9) -76.6279 -DE/DX = 0.0 ! ! D37 D(15,2,4,16) -45.2112 -DE/DX = 0.0 ! ! D38 D(1,2,11,12) 108.3657 -DE/DX = 0.0 ! ! D39 D(1,2,11,13) -57.8959 -DE/DX = 0.0 ! ! D40 D(4,2,11,12) 127.6479 -DE/DX = 0.0 ! ! D41 D(4,2,11,13) -38.6138 -DE/DX = 0.0 ! ! D42 D(10,2,11,12) -6.5452 -DE/DX = 0.0 ! ! D43 D(10,2,11,13) -172.8068 -DE/DX = 0.0 ! ! D44 D(15,2,11,12) -160.5916 -DE/DX = 0.0 ! ! D45 D(15,2,11,13) 33.1468 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -49.4747 -DE/DX = 0.0 ! ! D47 D(13,3,4,2) -49.4699 -DE/DX = 0.0 ! ! D48 D(13,3,4,7) -171.7328 -DE/DX = 0.0 ! ! D49 D(13,3,4,8) 73.0766 -DE/DX = 0.0 ! ! D50 D(4,3,13,11) 57.8992 -DE/DX = 0.0 ! ! D51 D(4,3,13,14) -108.3624 -DE/DX = 0.0 ! ! D52 D(9,3,13,11) 172.8083 -DE/DX = 0.0 ! ! D53 D(9,3,13,14) 6.5467 -DE/DX = 0.0 ! ! D54 D(16,3,13,11) -33.1491 -DE/DX = 0.0 ! ! D55 D(16,3,13,14) 160.5892 -DE/DX = 0.0 ! ! D56 D(2,11,13,3) 0.0004 -DE/DX = 0.0 ! ! D57 D(2,11,13,14) 166.3613 -DE/DX = 0.0 ! ! D58 D(12,11,13,3) -166.3605 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 51.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 18:37:32 2012.