Entering Link 1 = C:\G09W\l1.exe PID= 3624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ew109_r eact_anti_4.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ react_anti_4 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72397 3.97564 0.70974 H -1.27294 4.29576 1.57513 H 0.20615 4.46217 0.48398 C -1.24281 2.86782 -0.17272 H -2.11391 2.21501 -0.19897 C -0.05939 2.56149 -1.11151 H -0.39243 2.6407 -2.14207 H 0.72149 3.29956 -0.96313 C 0.52907 1.15296 -0.86998 H 0.88185 1.07949 0.15337 H -0.26043 0.41689 -0.99954 C 1.65864 0.85426 -1.82553 H 2.10992 -0.1178 -1.71928 C 2.09258 1.67577 -2.75774 H 1.66708 2.65307 -2.89448 H 2.89206 1.4077 -3.42193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.5084 estimate D2E/DX2 ! ! R4 R(4,5) 1.0889 estimate D2E/DX2 ! ! R5 R(4,6) 1.5413 estimate D2E/DX2 ! ! R6 R(6,7) 1.0859 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.5455 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.0872 estimate D2E/DX2 ! ! R11 R(9,12) 1.5094 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5102 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.9743 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.5155 estimate D2E/DX2 ! ! A4 A(1,4,5) 136.8529 estimate D2E/DX2 ! ! A5 A(1,4,6) 103.7807 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.7112 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.1513 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.524 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.2278 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5158 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.3634 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9441 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4466 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7793 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.4916 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6197 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9011 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.514 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.452 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8636 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6767 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8181 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8676 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3142 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -170.0456 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 9.9544 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2098 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -7.7464 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 113.3854 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 62.5366 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -58.8682 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -59.9318 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 57.398 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 178.2662 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 178.785 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.8851 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 56.9831 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 61.5328 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 178.8626 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.2691 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -179.4166 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -0.4378 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 59.0449 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -121.9763 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -58.9788 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0299 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.0994 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9685 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1608 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723966 3.975640 0.709743 2 1 0 -1.272939 4.295756 1.575127 3 1 0 0.206152 4.462171 0.483983 4 6 0 -1.242806 2.867823 -0.172718 5 1 0 -2.113912 2.215007 -0.198973 6 6 0 -0.059392 2.561493 -1.111507 7 1 0 -0.392426 2.640702 -2.142065 8 1 0 0.721495 3.299559 -0.963133 9 6 0 0.529071 1.152958 -0.869976 10 1 0 0.881847 1.079491 0.153372 11 1 0 -0.260428 0.416887 -0.999540 12 6 0 1.658644 0.854262 -1.825526 13 1 0 2.109924 -0.117800 -1.719284 14 6 0 2.092580 1.675772 -2.757739 15 1 0 1.667080 2.653067 -2.894480 16 1 0 2.892063 1.407696 -3.421932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073655 0.000000 3 H 1.073685 1.845535 0.000000 4 C 1.508374 2.257180 2.252262 0.000000 5 H 2.420236 2.860801 3.301344 1.088891 0.000000 6 C 2.399671 3.420287 2.495732 1.541308 2.274603 7 H 3.166195 4.163174 3.251488 2.157095 2.630654 8 H 2.311916 3.378304 1.926497 2.160933 3.130451 9 C 3.468883 4.370691 3.590038 2.562515 2.926355 10 H 3.357955 4.124178 3.465313 2.796179 3.223059 11 H 3.975078 4.764421 4.333920 2.766910 2.703617 12 C 4.674123 5.657075 4.523337 3.899310 4.327757 13 H 5.539617 6.463465 5.427234 4.748327 5.059063 14 C 5.024515 6.079864 4.672407 4.384988 4.953042 15 H 4.522911 5.596384 4.101363 3.990181 4.664070 16 H 6.061414 7.117495 5.639159 5.457702 6.008244 6 7 8 9 10 6 C 0.000000 7 H 1.085926 0.000000 8 H 1.084685 1.750655 0.000000 9 C 1.545509 2.163504 2.157221 0.000000 10 H 2.163834 3.054535 2.490181 1.084937 0.000000 11 H 2.156916 2.503626 3.045538 1.087151 1.753009 12 C 2.525097 2.738330 2.757073 1.509381 2.137798 13 H 3.500563 3.748311 3.765348 2.198919 2.539393 14 C 2.850538 2.735945 2.781576 2.506301 3.208737 15 H 2.483563 2.192679 2.245480 2.764780 3.518825 16 H 3.921786 3.734465 3.786318 3.487277 4.114789 11 12 13 14 15 11 H 0.000000 12 C 2.134570 0.000000 13 H 2.534263 1.076961 0.000000 14 C 3.195732 1.316131 2.072581 0.000000 15 H 3.508074 2.092470 3.042187 1.074641 0.000000 16 H 4.097302 2.091919 2.416173 1.073402 1.824757 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 -2.623639 -0.507007 -0.473524 2 1 0 -3.639916 -0.271922 -0.727786 3 1 0 -2.163093 -1.358634 -0.937666 4 6 0 -1.855179 0.336571 0.512903 5 1 0 -2.044815 1.221031 1.119082 6 6 0 -0.408094 -0.179166 0.388045 7 1 0 -0.049303 -0.474725 1.369447 8 1 0 -0.390481 -1.059884 -0.244857 9 6 0 0.542535 0.884745 -0.206091 10 1 0 0.197310 1.165321 -1.195629 11 1 0 0.507459 1.773549 0.418963 12 6 0 1.962057 0.377353 -0.281871 13 1 0 2.681799 1.073391 -0.678540 14 6 0 2.357075 -0.814471 0.112740 15 1 0 1.668630 -1.535408 0.514169 16 1 0 3.383878 -1.120872 0.049601 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3126603 1.6685756 1.5566047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1026265711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.632499990 A.U. after 14 cycles Convg = 0.1954D-08 -V/T = 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20707 -11.18646 -11.17198 -11.16700 -11.16486 Alpha occ. eigenvalues -- -11.15474 -1.09643 -1.03183 -0.94752 -0.86482 Alpha occ. eigenvalues -- -0.78166 -0.73829 -0.65430 -0.63221 -0.59215 Alpha occ. eigenvalues -- -0.58677 -0.56168 -0.51203 -0.49422 -0.49150 Alpha occ. eigenvalues -- -0.44714 -0.36231 -0.32279 Alpha virt. eigenvalues -- 0.14342 0.19458 0.27646 0.28622 0.30058 Alpha virt. eigenvalues -- 0.31640 0.33468 0.34859 0.35933 0.37980 Alpha virt. eigenvalues -- 0.38520 0.40457 0.41967 0.49129 0.51697 Alpha virt. eigenvalues -- 0.53394 0.61155 0.90567 0.91767 0.92829 Alpha virt. eigenvalues -- 0.95137 0.99738 1.00427 1.02167 1.03219 Alpha virt. eigenvalues -- 1.07804 1.09101 1.10708 1.11975 1.12749 Alpha virt. eigenvalues -- 1.17780 1.20294 1.29233 1.32368 1.33313 Alpha virt. eigenvalues -- 1.34429 1.37082 1.39585 1.39946 1.42130 Alpha virt. eigenvalues -- 1.43669 1.49243 1.58124 1.64238 1.66099 Alpha virt. eigenvalues -- 1.73392 1.78156 1.99729 2.06765 2.18446 Alpha virt. eigenvalues -- 2.63634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229102 0.378409 0.394617 0.542825 -0.009032 -0.131034 2 H 0.378409 0.480824 -0.025577 -0.040478 -0.000238 0.003958 3 H 0.394617 -0.025577 0.460554 -0.041233 0.000637 -0.006637 4 C 0.542825 -0.040478 -0.041233 5.300002 0.388067 0.272798 5 H -0.009032 -0.000238 0.000637 0.388067 0.414938 -0.037227 6 C -0.131034 0.003958 -0.006637 0.272798 -0.037227 5.498815 7 H 0.002910 -0.000084 0.000361 -0.048330 0.000407 0.376230 8 H -0.006327 0.000502 -0.000267 -0.043039 0.001364 0.399405 9 C 0.000093 -0.000106 0.000422 -0.079840 0.000736 0.234030 10 H 0.002139 -0.000018 0.000100 0.001833 0.000163 -0.042166 11 H 0.000093 0.000002 -0.000007 -0.000581 0.001066 -0.044441 12 C -0.000002 0.000001 -0.000018 0.003883 -0.000056 -0.075476 13 H 0.000000 0.000000 0.000000 -0.000033 0.000000 0.002397 14 C -0.000010 0.000000 -0.000006 0.000108 -0.000001 -0.011834 15 H -0.000012 0.000000 -0.000002 0.000115 -0.000001 -0.000615 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000123 7 8 9 10 11 12 1 C 0.002910 -0.006327 0.000093 0.002139 0.000093 -0.000002 2 H -0.000084 0.000502 -0.000106 -0.000018 0.000002 0.000001 3 H 0.000361 -0.000267 0.000422 0.000100 -0.000007 -0.000018 4 C -0.048330 -0.043039 -0.079840 0.001833 -0.000581 0.003883 5 H 0.000407 0.001364 0.000736 0.000163 0.001066 -0.000056 6 C 0.376230 0.399405 0.234030 -0.042166 -0.044441 -0.075476 7 H 0.531553 -0.028451 -0.050080 0.003492 -0.002087 0.000531 8 H -0.028451 0.497379 -0.046543 -0.002515 0.003214 0.000569 9 C -0.050080 -0.046543 5.477350 0.379102 0.383679 0.264117 10 H 0.003492 -0.002515 0.379102 0.499857 -0.026730 -0.044909 11 H -0.002087 0.003214 0.383679 -0.026730 0.516919 -0.047125 12 C 0.000531 0.000569 0.264117 -0.044909 -0.047125 5.257512 13 H -0.000018 -0.000018 -0.039560 -0.000740 -0.000823 0.403574 14 C -0.000542 0.000759 -0.075331 0.001071 0.001096 0.544598 15 H 0.000187 0.000253 -0.003416 0.000070 0.000075 -0.052782 16 H -0.000006 -0.000018 0.002610 -0.000047 -0.000052 -0.049517 13 14 15 16 1 C 0.000000 -0.000010 -0.000012 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 -0.000006 -0.000002 0.000000 4 C -0.000033 0.000108 0.000115 -0.000001 5 H 0.000000 -0.000001 -0.000001 0.000000 6 C 0.002397 -0.011834 -0.000615 0.000123 7 H -0.000018 -0.000542 0.000187 -0.000006 8 H -0.000018 0.000759 0.000253 -0.000018 9 C -0.039560 -0.075331 -0.003416 0.002610 10 H -0.000740 0.001071 0.000070 -0.000047 11 H -0.000823 0.001096 0.000075 -0.000052 12 C 0.403574 0.544598 -0.052782 -0.049517 13 H 0.458000 -0.042685 0.002142 -0.002458 14 C -0.042685 5.218540 0.400950 0.396784 15 H 0.002142 0.400950 0.464288 -0.021825 16 H -0.002458 0.396784 -0.021825 0.463050 Mulliken atomic charges: 1 1 C -0.403769 2 H 0.202804 3 H 0.217057 4 C -0.256096 5 H 0.239178 6 C -0.438328 7 H 0.213926 8 H 0.223733 9 C -0.447263 10 H 0.229298 11 H 0.215703 12 C -0.204901 13 H 0.220221 14 C -0.433495 15 H 0.210572 16 H 0.211357 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016093 4 C -0.016918 6 C -0.000668 9 C -0.002261 12 C 0.015320 14 C -0.011566 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 811.2202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0914 Y= 0.3908 Z= -0.0302 Tot= 0.4025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7222 YY= -37.3589 ZZ= -40.5466 XY= -0.5633 XZ= 0.0992 YZ= 1.2205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5130 YY= 1.8503 ZZ= -1.3374 XY= -0.5633 XZ= 0.0992 YZ= 1.2205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6747 YYY= 0.3427 ZZZ= 0.6438 XYY= 1.6432 XXY= 2.1264 XXZ= -5.8462 XZZ= -2.1349 YZZ= 1.6196 YYZ= 0.6613 XYZ= -7.0681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.7485 YYYY= -158.2602 ZZZZ= -96.1043 XXXY= -13.5609 XXXZ= 8.5346 YYYX= -1.7789 YYYZ= 4.0729 ZZZX= -0.6364 ZZZY= 1.4008 XXYY= -168.5966 XXZZ= -171.9699 YYZZ= -40.0877 XXYZ= 5.6541 YYXZ= 0.4141 ZZXY= 0.3339 N-N= 2.151026265711D+02 E-N=-9.679335538429D+02 KE= 2.308028103641D+02 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 -0.089345873 -0.103033606 -0.053104432 2 1 -0.001504878 0.004698558 -0.002499757 3 1 -0.003852180 -0.006146703 0.000458313 4 6 0.108657411 0.107340262 0.068503376 5 1 0.005744231 0.018242898 0.012716077 6 6 -0.020961332 -0.011997943 -0.013681035 7 1 0.001824629 -0.003709793 -0.001980745 8 1 -0.004888163 -0.004951690 -0.002170547 9 6 -0.003239910 0.006870411 -0.005015397 10 1 -0.000663104 0.000423926 0.000541713 11 1 0.001501117 -0.001824351 0.000632543 12 6 0.000995286 -0.004708537 -0.001323978 13 1 0.000554689 0.000607189 -0.000194608 14 6 0.002026177 0.001046606 -0.001325002 15 1 0.002981436 -0.002546537 -0.002186404 16 1 0.000170465 -0.000310693 0.000629882 ------------------------------------------------------------------- Cartesian Forces: Max 0.108657411 RMS 0.032608260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.141573970 RMS 0.022112923 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00506 0.00642 0.00655 Eigenvalues --- 0.00655 0.01712 0.03198 0.03198 0.03987 Eigenvalues --- 0.04183 0.05313 0.05423 0.09135 0.09136 Eigenvalues --- 0.12695 0.12722 0.15709 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21966 Eigenvalues --- 0.22000 0.22000 0.28036 0.28403 0.31413 Eigenvalues --- 0.31514 0.34941 0.35144 0.35288 0.35404 Eigenvalues --- 0.35434 0.36364 0.36650 0.36768 0.36772 Eigenvalues --- 0.36803 0.62905 RFO step: Lambda=-9.25468765D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.12651899 RMS(Int)= 0.00552774 Iteration 2 RMS(Cart)= 0.01025566 RMS(Int)= 0.00046548 Iteration 3 RMS(Cart)= 0.00004711 RMS(Int)= 0.00046433 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 0.00016 0.00000 0.00020 0.00020 2.02911 R2 2.02897 -0.00622 0.00000 -0.00802 -0.00802 2.02095 R3 2.85041 -0.14157 0.00000 -0.20605 -0.20605 2.64436 R4 2.05771 -0.01584 0.00000 -0.02127 -0.02127 2.03644 R5 2.91265 0.00495 0.00000 0.00780 0.00780 2.92045 R6 2.05210 0.00105 0.00000 0.00140 0.00140 2.05350 R7 2.04976 -0.00719 0.00000 -0.00954 -0.00954 2.04022 R8 2.92059 0.00076 0.00000 0.00121 0.00121 2.92180 R9 2.05023 0.00027 0.00000 0.00035 0.00035 2.05059 R10 2.05442 0.00007 0.00000 0.00009 0.00009 2.05451 R11 2.85232 0.00899 0.00000 0.01312 0.01312 2.86543 R12 2.03516 -0.00033 0.00000 -0.00044 -0.00044 2.03473 R13 2.48713 0.00262 0.00000 0.00215 0.00215 2.48928 R14 2.03078 -0.00322 0.00000 -0.00416 -0.00416 2.02662 R15 2.02844 -0.00019 0.00000 -0.00024 -0.00024 2.02820 A1 2.06839 0.00080 0.00000 0.00187 0.00185 2.07024 A2 2.11140 0.00409 0.00000 0.00961 0.00958 2.12098 A3 2.10339 -0.00489 0.00000 -0.01148 -0.01151 2.09188 A4 2.38853 -0.05936 0.00000 -0.12025 -0.12067 2.26786 A5 1.81132 0.08542 0.00000 0.16294 0.16283 1.97414 A6 2.07190 -0.02504 0.00000 -0.03789 -0.03782 2.03408 A7 1.90505 0.00450 0.00000 0.01130 0.01125 1.91630 A8 1.91155 0.00189 0.00000 0.00455 0.00453 1.91609 A9 1.95874 -0.00557 0.00000 -0.01097 -0.01096 1.94778 A10 1.87650 -0.00044 0.00000 0.00061 0.00057 1.87707 A11 1.90875 -0.00175 0.00000 -0.00712 -0.00709 1.90166 A12 1.90143 0.00155 0.00000 0.00204 0.00205 1.90349 A13 1.91020 -0.00742 0.00000 -0.01465 -0.01462 1.89559 A14 1.89856 -0.00370 0.00000 -0.00355 -0.00358 1.89498 A15 1.94590 0.02185 0.00000 0.04328 0.04329 1.98918 A16 1.87832 0.00233 0.00000 -0.00156 -0.00173 1.87658 A17 1.91814 -0.00610 0.00000 -0.01107 -0.01103 1.90711 A18 1.91138 -0.00761 0.00000 -0.01395 -0.01413 1.89725 A19 2.01502 -0.00625 0.00000 -0.01157 -0.01157 2.00345 A20 2.17928 0.01378 0.00000 0.02616 0.02616 2.20544 A21 2.08875 -0.00752 0.00000 -0.01454 -0.01454 2.07421 A22 2.12613 0.00459 0.00000 0.01079 0.01079 2.13692 A23 2.12699 -0.00288 0.00000 -0.00676 -0.00676 2.12023 A24 2.03006 -0.00172 0.00000 -0.00403 -0.00403 2.02604 D1 0.00000 0.00051 0.00000 -0.00639 -0.00776 -0.00776 D2 -2.96786 -0.00970 0.00000 -0.04866 -0.04729 -3.01515 D3 3.14159 0.00291 0.00000 0.00799 0.00662 -3.13497 D4 0.17374 -0.00730 0.00000 -0.03428 -0.03291 0.14083 D5 -2.18532 -0.00220 0.00000 -0.00211 -0.00108 -2.18641 D6 -0.13520 0.00097 0.00000 0.00780 0.00890 -0.12630 D7 1.97895 0.00055 0.00000 0.00628 0.00737 1.98632 D8 1.09147 -0.00337 0.00000 -0.02024 -0.02135 1.07012 D9 3.14159 -0.00020 0.00000 -0.01033 -0.01137 3.13022 D10 -1.02744 -0.00061 0.00000 -0.01185 -0.01290 -1.04034 D11 -1.04601 0.00222 0.00000 0.00733 0.00731 -1.03870 D12 1.00178 -0.00130 0.00000 -0.00486 -0.00488 0.99691 D13 3.11133 0.00057 0.00000 0.00273 0.00282 3.11415 D14 3.12039 0.00140 0.00000 0.00518 0.00513 3.12551 D15 -1.11501 -0.00211 0.00000 -0.00701 -0.00706 -1.12206 D16 0.99454 -0.00025 0.00000 0.00058 0.00064 0.99518 D17 1.07395 0.00203 0.00000 0.00732 0.00729 1.08124 D18 3.12174 -0.00148 0.00000 -0.00486 -0.00489 3.11685 D19 -1.05190 0.00038 0.00000 0.00273 0.00280 -1.04909 D20 -3.13141 -0.00144 0.00000 -0.00555 -0.00551 -3.13692 D21 -0.00764 -0.00082 0.00000 -0.00221 -0.00217 -0.00981 D22 1.03053 -0.00244 0.00000 -0.00830 -0.00824 1.02228 D23 -2.12889 -0.00182 0.00000 -0.00495 -0.00490 -2.13379 D24 -1.02937 0.00290 0.00000 0.00853 0.00843 -1.02094 D25 2.09440 0.00352 0.00000 0.01187 0.01178 2.10617 D26 0.01797 -0.00067 0.00000 -0.00338 -0.00338 0.01460 D27 -3.12587 -0.00068 0.00000 -0.00340 -0.00340 -3.12927 D28 3.14104 -0.00001 0.00000 0.00014 0.00014 3.14118 D29 -0.00281 -0.00001 0.00000 0.00013 0.00012 -0.00268 Item Value Threshold Converged? Maximum Force 0.141574 0.000450 NO RMS Force 0.022113 0.000300 NO Maximum Displacement 0.408110 0.001800 NO RMS Displacement 0.122555 0.001200 NO Predicted change in Energy=-4.300353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842412 3.952990 0.784654 2 1 0 -1.488901 4.199420 1.605804 3 1 0 0.057249 4.516270 0.654152 4 6 0 -1.161424 2.931118 -0.116538 5 1 0 -2.015158 2.274068 -0.143502 6 6 0 -0.020242 2.621900 -1.111756 7 1 0 -0.390741 2.694746 -2.130710 8 1 0 0.769480 3.349503 -0.999735 9 6 0 0.561556 1.206843 -0.888804 10 1 0 0.944475 1.145605 0.124664 11 1 0 -0.244590 0.482891 -0.978397 12 6 0 1.661716 0.832569 -1.862868 13 1 0 2.073347 -0.152387 -1.722265 14 6 0 2.126644 1.581865 -2.841437 15 1 0 1.758431 2.570612 -3.033595 16 1 0 2.903557 1.232469 -3.494314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073761 0.000000 3 H 1.069442 1.842991 0.000000 4 C 1.399335 2.163861 2.142857 0.000000 5 H 2.248463 2.654053 3.155724 1.077638 0.000000 6 C 2.458483 3.468524 2.590960 1.545436 2.244592 7 H 3.207263 4.175109 3.357693 2.169496 2.600903 8 H 2.479201 3.551264 2.145684 2.164133 3.105463 9 C 3.508976 4.402608 3.686102 2.556986 2.886849 10 H 3.392634 4.176228 3.525466 2.771470 3.178800 11 H 3.937935 4.694571 4.361705 2.752672 2.653352 12 C 4.797610 5.770075 4.741240 3.927302 4.307382 13 H 5.624982 6.534821 5.613232 4.748696 5.009596 14 C 5.252244 6.300930 5.011215 4.478499 4.991245 15 H 4.822280 5.892556 4.503231 4.143036 4.762411 16 H 6.304213 7.355793 6.007878 5.551473 6.042072 6 7 8 9 10 6 C 0.000000 7 H 1.086666 0.000000 8 H 1.079636 1.747548 0.000000 9 C 1.546151 2.159411 2.155581 0.000000 10 H 2.153801 3.044561 2.480335 1.085124 0.000000 11 H 2.154873 2.498297 3.040765 1.087200 1.752087 12 C 2.568045 2.784245 2.806428 1.516323 2.136050 13 H 3.528811 3.787443 3.805963 2.197198 2.523942 14 C 2.946623 2.842686 2.891073 2.530399 3.222670 15 H 2.619118 2.334428 2.391921 2.809361 3.559182 16 H 4.019416 3.853579 3.906283 3.503472 4.116133 11 12 13 14 15 11 H 0.000000 12 C 2.130391 0.000000 13 H 2.515899 1.076731 0.000000 14 C 3.209582 1.317270 2.064708 0.000000 15 H 3.548875 2.097797 3.038665 1.072439 0.000000 16 H 4.099090 2.088949 2.397339 1.073276 1.820495 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 -2.736617 -0.379491 -0.447175 2 1 0 -3.752935 -0.051210 -0.558041 3 1 0 -2.393405 -1.195090 -1.047766 4 6 0 -1.869089 0.223162 0.470617 5 1 0 -2.041593 1.039880 1.152172 6 6 0 -0.412016 -0.276726 0.346429 7 1 0 -0.065755 -0.644244 1.308654 8 1 0 -0.366014 -1.098921 -0.351778 9 6 0 0.536165 0.846519 -0.133002 10 1 0 0.194892 1.197976 -1.101250 11 1 0 0.464740 1.679936 0.561490 12 6 0 1.988617 0.423810 -0.237579 13 1 0 2.661453 1.197565 -0.566125 14 6 0 2.478144 -0.765824 0.045857 15 1 0 1.860998 -1.577566 0.378017 16 1 0 3.526394 -0.977027 -0.046258 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4354395 1.5784389 1.4838950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5382175174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.675251147 A.U. after 12 cycles Convg = 0.7846D-08 -V/T = 2.0029 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 -0.046222488 -0.067171233 -0.043896080 2 1 -0.000145820 0.003572676 -0.001580384 3 1 0.001412135 -0.000990221 0.002376441 4 6 0.064793109 0.061005091 0.040331902 5 1 -0.000743393 0.009572005 0.008500515 6 6 -0.017475489 -0.006513254 -0.005598991 7 1 0.000198290 -0.001407663 -0.000242064 8 1 -0.000683236 0.001566228 0.001006276 9 6 -0.001385288 0.004103352 -0.003135869 10 1 -0.000385212 -0.001010168 0.000584934 11 1 0.001112609 -0.001550556 0.001130540 12 6 -0.000850896 -0.000830808 -0.000829613 13 1 -0.000041411 0.000032518 0.000602756 14 6 -0.000205414 0.000005893 0.001232382 15 1 0.000441955 -0.000163546 -0.000826190 16 1 0.000180546 -0.000220312 0.000343444 ------------------------------------------------------------------- Cartesian Forces: Max 0.067171233 RMS 0.019756570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.085172184 RMS 0.012306663 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.28D-02 DEPred=-4.30D-02 R= 9.94D-01 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2432D-01 Trust test= 9.94D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00467 0.00642 0.00655 Eigenvalues --- 0.00660 0.01709 0.03198 0.03198 0.03941 Eigenvalues --- 0.04053 0.05342 0.05391 0.09027 0.09512 Eigenvalues --- 0.12644 0.12956 0.15533 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16070 0.21030 0.21955 Eigenvalues --- 0.22003 0.25164 0.25958 0.28041 0.30607 Eigenvalues --- 0.32869 0.35106 0.35144 0.35290 0.35404 Eigenvalues --- 0.36084 0.36365 0.36669 0.36772 0.36803 Eigenvalues --- 0.37804 0.62954 RFO step: Lambda=-7.92443220D-03 EMin= 2.29999957D-03 Quartic linear search produced a step of 0.91537. Iteration 1 RMS(Cart)= 0.06854106 RMS(Int)= 0.01320163 Iteration 2 RMS(Cart)= 0.02021306 RMS(Int)= 0.00104583 Iteration 3 RMS(Cart)= 0.00013121 RMS(Int)= 0.00104047 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00104047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02911 -0.00030 0.00018 -0.00191 -0.00173 2.02739 R2 2.02095 0.00038 -0.00734 0.01709 0.00975 2.03071 R3 2.64436 -0.08517 -0.18861 -0.09653 -0.28514 2.35922 R4 2.03644 -0.00546 -0.01947 0.01160 -0.00786 2.02858 R5 2.92045 -0.00921 0.00714 -0.07625 -0.06911 2.85134 R6 2.05350 0.00007 0.00128 -0.00233 -0.00105 2.05245 R7 2.04022 0.00066 -0.00873 0.02173 0.01299 2.05321 R8 2.92180 -0.00089 0.00111 -0.00840 -0.00729 2.91451 R9 2.05059 0.00047 0.00032 0.00179 0.00212 2.05270 R10 2.05451 0.00011 0.00009 0.00043 0.00052 2.05503 R11 2.86543 -0.00039 0.01201 -0.02829 -0.01628 2.84915 R12 2.03473 0.00003 -0.00040 0.00100 0.00060 2.03532 R13 2.48928 -0.00062 0.00197 -0.00549 -0.00352 2.48576 R14 2.02662 -0.00015 -0.00381 0.00709 0.00328 2.02990 R15 2.02820 -0.00001 -0.00022 0.00042 0.00020 2.02840 A1 2.07024 -0.00209 0.00169 -0.02799 -0.02890 2.04134 A2 2.12098 0.00199 0.00877 -0.00114 0.00504 2.12602 A3 2.09188 0.00010 -0.01054 0.03095 0.01783 2.10971 A4 2.26786 -0.03215 -0.11046 -0.02281 -0.13396 2.13390 A5 1.97414 0.04092 0.14905 -0.01865 0.13003 2.10418 A6 2.03408 -0.00824 -0.03462 0.04222 0.00749 2.04158 A7 1.91630 0.00211 0.01029 -0.00698 0.00342 1.91972 A8 1.91609 -0.00046 0.00415 -0.03515 -0.03091 1.88518 A9 1.94778 -0.00363 -0.01003 -0.00950 -0.01952 1.92826 A10 1.87707 -0.00011 0.00052 0.00987 0.00994 1.88701 A11 1.90166 0.00000 -0.00649 0.02332 0.01670 1.91836 A12 1.90349 0.00223 0.00188 0.01975 0.02111 1.92460 A13 1.89559 -0.00120 -0.01338 0.02651 0.01307 1.90865 A14 1.89498 0.00034 -0.00328 0.01803 0.01464 1.90962 A15 1.98918 0.00462 0.03962 -0.05725 -0.01759 1.97160 A16 1.87658 -0.00034 -0.00159 -0.00029 -0.00220 1.87438 A17 1.90711 -0.00152 -0.01010 0.00728 -0.00272 1.90439 A18 1.89725 -0.00213 -0.01294 0.00846 -0.00457 1.89268 A19 2.00345 -0.00180 -0.01059 0.00878 -0.00181 2.00164 A20 2.20544 0.00263 0.02395 -0.03633 -0.01239 2.19305 A21 2.07421 -0.00082 -0.01331 0.02757 0.01425 2.08846 A22 2.13692 0.00146 0.00987 -0.01074 -0.00086 2.13605 A23 2.12023 -0.00110 -0.00619 0.00459 -0.00159 2.11864 A24 2.02604 -0.00036 -0.00369 0.00615 0.00246 2.02849 D1 -0.00776 -0.00020 -0.00710 0.03760 0.02765 0.01989 D2 -3.01515 -0.00555 -0.04329 0.02719 -0.01351 -3.02866 D3 -3.13497 0.00029 0.00606 -0.11243 -0.10895 3.03926 D4 0.14083 -0.00505 -0.03012 -0.12284 -0.15011 -0.00929 D5 -2.18641 -0.00006 -0.00099 0.03668 0.03759 -2.14881 D6 -0.12630 0.00078 0.00815 0.02347 0.03335 -0.09295 D7 1.98632 0.00090 0.00675 0.01826 0.02713 2.01345 D8 1.07012 -0.00200 -0.01955 0.03242 0.01093 1.08105 D9 3.13022 -0.00116 -0.01041 0.01921 0.00669 3.13691 D10 -1.04034 -0.00104 -0.01181 0.01399 0.00047 -1.03987 D11 -1.03870 0.00104 0.00669 -0.00504 0.00161 -1.03710 D12 0.99691 0.00016 -0.00446 0.01888 0.01453 1.01143 D13 3.11415 0.00075 0.00258 0.00478 0.00749 3.12164 D14 3.12551 0.00074 0.00469 -0.00588 -0.00115 3.12436 D15 -1.12206 -0.00014 -0.00646 0.01804 0.01177 -1.11029 D16 0.99518 0.00045 0.00058 0.00394 0.00473 0.99991 D17 1.08124 -0.00038 0.00667 -0.04198 -0.03563 1.04562 D18 3.11685 -0.00126 -0.00448 -0.01806 -0.02270 3.09415 D19 -1.04909 -0.00067 0.00256 -0.03216 -0.02974 -1.07884 D20 -3.13692 -0.00071 -0.00505 0.00269 -0.00232 -3.13924 D21 -0.00981 -0.00028 -0.00198 0.00497 0.00301 -0.00680 D22 1.02228 -0.00121 -0.00755 0.00232 -0.00520 1.01709 D23 -2.13379 -0.00077 -0.00448 0.00460 0.00013 -2.13365 D24 -1.02094 0.00125 0.00772 -0.00618 0.00149 -1.01945 D25 2.10617 0.00169 0.01078 -0.00390 0.00682 2.11300 D26 0.01460 -0.00045 -0.00309 -0.00181 -0.00491 0.00968 D27 -3.12927 -0.00044 -0.00311 -0.00126 -0.00438 -3.13365 D28 3.14118 0.00000 0.00013 0.00039 0.00053 -3.14148 D29 -0.00268 0.00001 0.00011 0.00094 0.00107 -0.00162 Item Value Threshold Converged? Maximum Force 0.085172 0.000450 NO RMS Force 0.012307 0.000300 NO Maximum Displacement 0.214910 0.001800 NO RMS Displacement 0.076683 0.001200 NO Predicted change in Energy=-2.131942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888625 3.898696 0.713189 2 1 0 -1.596981 4.085695 1.496939 3 1 0 0.025674 4.462798 0.738042 4 6 0 -1.052960 2.981103 -0.117249 5 1 0 -1.916586 2.343674 -0.103491 6 6 0 0.027075 2.648793 -1.117129 7 1 0 -0.366162 2.722820 -2.126841 8 1 0 0.821733 3.381887 -1.009426 9 6 0 0.573523 1.228047 -0.869046 10 1 0 0.980037 1.169134 0.136539 11 1 0 -0.241615 0.511042 -0.932696 12 6 0 1.639684 0.827071 -1.856820 13 1 0 2.039497 -0.162223 -1.710270 14 6 0 2.085729 1.569328 -2.846971 15 1 0 1.718252 2.561363 -3.033210 16 1 0 2.844712 1.211256 -3.516207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072847 0.000000 3 H 1.074603 1.830612 0.000000 4 C 1.248443 2.030193 2.022473 0.000000 5 H 2.035132 2.387082 2.995202 1.073477 0.000000 6 C 2.398089 3.396410 2.594663 1.508863 2.213228 7 H 3.117920 4.062527 3.374702 2.139361 2.577113 8 H 2.481898 3.553503 2.203570 2.114494 3.065452 9 C 3.431285 4.298270 3.653284 2.506761 2.833962 10 H 3.357817 4.122868 3.481499 2.735090 3.134898 11 H 3.821487 4.529711 4.298742 2.724781 2.617565 12 C 4.736262 5.687031 4.749405 3.862162 4.245150 13 H 5.562205 6.446314 5.607186 4.688444 4.950944 14 C 5.191096 6.226075 5.046614 4.392706 4.913738 15 H 4.756025 5.816924 4.550013 4.044580 4.673616 16 H 6.248835 7.288530 6.051292 5.465997 5.966487 6 7 8 9 10 6 C 0.000000 7 H 1.086109 0.000000 8 H 1.086512 1.759000 0.000000 9 C 1.542294 2.167811 2.172635 0.000000 10 H 2.160836 3.057627 2.496913 1.086244 0.000000 11 H 2.162449 2.516636 3.062409 1.087472 1.751794 12 C 2.542896 2.773119 2.813220 1.507706 2.127351 13 H 3.507630 3.779444 3.812460 2.188513 2.511109 14 C 2.897525 2.803730 2.873957 2.513052 3.206875 15 H 2.557164 2.278674 2.360658 2.787784 3.539855 16 H 3.970033 3.811151 3.884332 3.487986 4.101383 11 12 13 14 15 11 H 0.000000 12 C 2.119709 0.000000 13 H 2.502275 1.077047 0.000000 14 C 3.193893 1.315409 2.071835 0.000000 15 H 3.529455 2.097101 3.044879 1.074177 0.000000 16 H 4.085370 2.086446 2.407535 1.073381 1.823455 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 -2.702253 -0.298704 -0.384868 2 1 0 -3.702387 0.089537 -0.386062 3 1 0 -2.447316 -0.990662 -1.166516 4 6 0 -1.832724 0.125133 0.404367 5 1 0 -2.041979 0.884778 1.133411 6 6 0 -0.400435 -0.334651 0.286827 7 1 0 -0.074450 -0.777212 1.223580 8 1 0 -0.355508 -1.100632 -0.482435 9 6 0 0.517490 0.848342 -0.082784 10 1 0 0.194331 1.272879 -1.028967 11 1 0 0.425324 1.626632 0.671117 12 6 0 1.969384 0.455780 -0.188039 13 1 0 2.636087 1.262343 -0.442975 14 6 0 2.453875 -0.750674 0.012064 15 1 0 1.829363 -1.586344 0.267987 16 1 0 3.504514 -0.952677 -0.074538 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2194419 1.6270409 1.5198687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3256024798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681417697 A.U. after 12 cycles Convg = 0.3107D-08 -V/T = 2.0004 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 0.009526563 0.071888177 0.082409964 2 1 -0.000786560 0.006173494 0.000139869 3 1 -0.003096872 0.005474496 0.001373727 4 6 -0.002572369 -0.076018182 -0.070593166 5 1 -0.002975703 0.000516415 -0.002695416 6 6 -0.006561152 -0.002746006 -0.001242428 7 1 0.001009290 -0.001839535 0.000150537 8 1 -0.000048210 -0.003374594 -0.002405009 9 6 0.001236939 0.003726180 -0.004987725 10 1 -0.001252077 0.000289549 0.000286100 11 1 -0.000228779 0.000350182 0.001361336 12 6 0.001272781 -0.003559134 -0.000288722 13 1 0.000872811 0.000483462 -0.000946779 14 6 0.001976260 0.000325504 -0.001787242 15 1 0.001545265 -0.001810796 -0.000812802 16 1 0.000081813 0.000120787 0.000037755 ------------------------------------------------------------------- Cartesian Forces: Max 0.082409964 RMS 0.021919851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.117965227 RMS 0.014942047 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.17D-03 DEPred=-2.13D-02 R= 2.89D-01 Trust test= 2.89D-01 RLast= 4.10D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00427 0.00642 0.00659 Eigenvalues --- 0.00733 0.01720 0.03198 0.03198 0.04027 Eigenvalues --- 0.04183 0.05306 0.05374 0.08963 0.09410 Eigenvalues --- 0.12519 0.12861 0.14999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16092 0.20376 0.21951 Eigenvalues --- 0.21993 0.23621 0.28040 0.30156 0.32307 Eigenvalues --- 0.35067 0.35144 0.35289 0.35404 0.35930 Eigenvalues --- 0.36365 0.36663 0.36770 0.36803 0.37373 Eigenvalues --- 0.62939 0.70359 RFO step: Lambda=-1.42538917D-02 EMin= 2.30000917D-03 Quartic linear search produced a step of -0.38030. Iteration 1 RMS(Cart)= 0.09657721 RMS(Int)= 0.00713059 Iteration 2 RMS(Cart)= 0.00944402 RMS(Int)= 0.00117307 Iteration 3 RMS(Cart)= 0.00013183 RMS(Int)= 0.00116775 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00170 0.00066 0.00166 0.00232 2.02970 R2 2.03071 0.00027 -0.00371 0.00622 0.00251 2.03322 R3 2.35922 0.11797 0.10844 0.04538 0.15382 2.51304 R4 2.02858 0.00205 0.00299 -0.00099 0.00200 2.03058 R5 2.85134 0.00875 0.02628 -0.02417 0.00212 2.85346 R6 2.05245 -0.00063 0.00040 -0.00166 -0.00126 2.05119 R7 2.05321 -0.00255 -0.00494 0.00356 -0.00139 2.05183 R8 2.91451 0.00087 0.00277 -0.00264 0.00014 2.91465 R9 2.05270 -0.00022 -0.00080 0.00088 0.00007 2.05277 R10 2.05503 -0.00014 -0.00020 0.00007 -0.00012 2.05490 R11 2.84915 0.00773 0.00619 0.00444 0.01063 2.85978 R12 2.03532 -0.00025 -0.00023 -0.00004 -0.00027 2.03506 R13 2.48576 0.00238 0.00134 0.00019 0.00152 2.48729 R14 2.02990 -0.00206 -0.00125 -0.00128 -0.00252 2.02738 R15 2.02840 -0.00001 -0.00008 0.00011 0.00003 2.02843 A1 2.04134 -0.00611 0.01099 -0.04145 -0.02955 2.01179 A2 2.12602 0.00260 -0.00192 0.01252 0.01151 2.13753 A3 2.10971 0.00432 -0.00678 0.02519 0.01932 2.12903 A4 2.13390 -0.00933 0.05095 -0.11417 -0.06827 2.06562 A5 2.10418 0.02019 -0.04945 0.14461 0.09000 2.19418 A6 2.04158 -0.01063 -0.00285 -0.01416 -0.02230 2.01927 A7 1.91972 0.00006 -0.00130 0.00603 0.00467 1.92439 A8 1.88518 0.00167 0.01175 -0.01435 -0.00265 1.88253 A9 1.92826 0.00208 0.00742 -0.00865 -0.00124 1.92702 A10 1.88701 0.00037 -0.00378 0.01080 0.00717 1.89418 A11 1.91836 -0.00190 -0.00635 0.00222 -0.00407 1.91429 A12 1.92460 -0.00227 -0.00803 0.00416 -0.00367 1.92093 A13 1.90865 -0.00426 -0.00497 -0.00425 -0.00919 1.89946 A14 1.90962 -0.00372 -0.00557 0.00363 -0.00205 1.90757 A15 1.97160 0.01285 0.00669 0.02782 0.03441 2.00600 A16 1.87438 0.00118 0.00084 -0.01320 -0.01240 1.86198 A17 1.90439 -0.00339 0.00103 -0.00947 -0.00846 1.89593 A18 1.89268 -0.00315 0.00174 -0.00658 -0.00506 1.88762 A19 2.00164 -0.00237 0.00069 -0.00682 -0.00616 1.99548 A20 2.19305 0.00746 0.00471 0.01241 0.01709 2.21014 A21 2.08846 -0.00509 -0.00542 -0.00546 -0.01091 2.07755 A22 2.13605 0.00190 0.00033 0.00697 0.00730 2.14335 A23 2.11864 -0.00086 0.00061 -0.00471 -0.00411 2.11453 A24 2.02849 -0.00103 -0.00093 -0.00226 -0.00319 2.02530 D1 0.01989 -0.00261 -0.01051 -0.03642 -0.04819 -0.02830 D2 -3.02866 -0.00523 0.00514 -0.24951 -0.24304 3.01149 D3 3.03926 0.00501 0.04144 -0.07662 -0.03651 3.00275 D4 -0.00929 0.00239 0.05709 -0.28971 -0.23137 -0.24065 D5 -2.14881 0.00014 -0.01430 0.12398 0.11041 -2.03841 D6 -0.09295 0.00160 -0.01268 0.13198 0.12011 0.02716 D7 2.01345 0.00111 -0.01032 0.12288 0.11323 2.12668 D8 1.08105 -0.00229 -0.00416 -0.07238 -0.07729 1.00376 D9 3.13691 -0.00084 -0.00254 -0.06438 -0.06758 3.06933 D10 -1.03987 -0.00132 -0.00018 -0.07347 -0.07446 -1.11433 D11 -1.03710 0.00101 -0.00061 0.00691 0.00629 -1.03081 D12 1.01143 -0.00218 -0.00553 -0.00939 -0.01498 0.99645 D13 3.12164 -0.00028 -0.00285 0.00328 0.00045 3.12209 D14 3.12436 0.00082 0.00044 0.00355 0.00394 3.12830 D15 -1.11029 -0.00237 -0.00448 -0.01274 -0.01733 -1.12762 D16 0.99991 -0.00047 -0.00180 -0.00008 -0.00190 0.99801 D17 1.04562 0.00296 0.01355 -0.01374 -0.00010 1.04552 D18 3.09415 -0.00023 0.00863 -0.03003 -0.02137 3.07278 D19 -1.07884 0.00167 0.01131 -0.01737 -0.00593 -1.08477 D20 -3.13924 -0.00032 0.00088 -0.00964 -0.00878 3.13516 D21 -0.00680 -0.00001 -0.00114 0.00775 0.00661 -0.00019 D22 1.01709 -0.00108 0.00198 -0.01613 -0.01413 1.00296 D23 -2.13365 -0.00078 -0.00005 0.00126 0.00126 -2.13239 D24 -1.01945 0.00112 -0.00057 0.00844 0.00783 -1.01161 D25 2.11300 0.00142 -0.00260 0.02582 0.02322 2.13622 D26 0.00968 -0.00023 0.00187 -0.01363 -0.01174 -0.00206 D27 -3.13365 -0.00027 0.00166 -0.01358 -0.01189 3.13765 D28 -3.14148 0.00010 -0.00020 0.00455 0.00433 -3.13714 D29 -0.00162 0.00006 -0.00041 0.00460 0.00418 0.00256 Item Value Threshold Converged? Maximum Force 0.117965 0.000450 NO RMS Force 0.014942 0.000300 NO Maximum Displacement 0.446298 0.001800 NO RMS Displacement 0.102743 0.001200 NO Predicted change in Energy=-1.287549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961541 3.968415 0.802240 2 1 0 -1.788170 4.209390 1.444306 3 1 0 -0.065165 4.538119 0.974213 4 6 0 -0.998705 2.956955 -0.060341 5 1 0 -1.882283 2.346337 -0.092957 6 6 0 0.048921 2.648860 -1.103226 7 1 0 -0.375025 2.734956 -2.098736 8 1 0 0.844468 3.380896 -1.002497 9 6 0 0.609607 1.226655 -0.898632 10 1 0 1.041960 1.159885 0.095661 11 1 0 -0.207496 0.509963 -0.932516 12 6 0 1.652654 0.800603 -1.908933 13 1 0 2.041960 -0.191344 -1.753343 14 6 0 2.108830 1.515250 -2.915713 15 1 0 1.766828 2.510544 -3.124071 16 1 0 2.856143 1.124998 -3.580103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074073 0.000000 3 H 1.075931 1.815984 0.000000 4 C 1.329842 2.110879 2.107576 0.000000 5 H 2.068883 2.417230 3.040506 1.074536 0.000000 6 C 2.528450 3.507146 2.810350 1.509984 2.200389 7 H 3.206412 4.089508 3.576370 2.143201 2.538897 8 H 2.619909 3.688364 2.464544 2.112976 3.054953 9 C 3.588693 4.487248 3.863761 2.506658 2.848212 10 H 3.521522 4.373552 3.661973 2.723621 3.161399 11 H 3.941936 4.672641 4.458914 2.715598 2.623364 12 C 4.921332 5.890951 5.023192 3.885466 4.264134 13 H 5.731982 6.652917 5.852123 4.692939 4.959474 14 C 5.410025 6.438537 5.384748 4.459645 4.958592 15 H 4.998530 6.032757 4.925767 4.151373 4.746644 16 H 6.470290 7.505185 6.397282 5.532146 6.008705 6 7 8 9 10 6 C 0.000000 7 H 1.085441 0.000000 8 H 1.085779 1.762424 0.000000 9 C 1.542366 2.164421 2.169493 0.000000 10 H 2.154183 3.050258 2.485527 1.086281 0.000000 11 H 2.160966 2.517683 3.058395 1.087407 1.743757 12 C 2.576272 2.808777 2.851789 1.513333 2.126130 13 H 3.530101 3.811082 3.841699 2.189266 2.498926 14 C 2.968738 2.885251 2.956289 2.529738 3.214478 15 H 2.655965 2.385206 2.471707 2.817820 3.566004 16 H 4.041976 3.902161 3.972400 3.499649 4.099234 11 12 13 14 15 11 H 0.000000 12 C 2.120854 0.000000 13 H 2.495123 1.076905 0.000000 14 C 3.210769 1.316215 2.065923 0.000000 15 H 3.564154 2.100832 3.042168 1.072841 0.000000 16 H 4.095591 2.084809 2.394306 1.073400 1.820524 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 -2.848207 -0.293684 -0.353239 2 1 0 -3.860837 0.011544 -0.166027 3 1 0 -2.708155 -0.911850 -1.222655 4 6 0 -1.822509 0.157595 0.362841 5 1 0 -2.018339 0.873656 1.139716 6 6 0 -0.398513 -0.336301 0.271454 7 1 0 -0.093450 -0.780220 1.213820 8 1 0 -0.359965 -1.100807 -0.498586 9 6 0 0.551444 0.824566 -0.087523 10 1 0 0.242171 1.249536 -1.038185 11 1 0 0.451355 1.613290 0.654333 12 6 0 2.013989 0.446902 -0.179773 13 1 0 2.667666 1.263154 -0.437000 14 6 0 2.530178 -0.748309 0.013723 15 1 0 1.935309 -1.604139 0.268037 16 1 0 3.585948 -0.918778 -0.078347 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6282748 1.5319837 1.4367262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9629619078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688246489 A.U. after 12 cycles Convg = 0.3430D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007514715 -0.017092158 -0.002203612 2 1 0.000242449 -0.004109074 0.000800313 3 1 -0.002246802 0.004882330 -0.007410421 4 6 -0.010814953 0.020018777 0.003013966 5 1 -0.002430388 -0.000527939 -0.002449373 6 6 0.005937392 -0.000914487 0.013257923 7 1 -0.001575611 0.000398171 0.001574508 8 1 0.001137499 -0.002271680 -0.003614129 9 6 0.002497683 -0.000552957 -0.003553823 10 1 -0.000488463 0.000195716 0.000211891 11 1 -0.000630312 0.000352621 0.000579201 12 6 0.000380345 -0.000137161 0.000615687 13 1 0.000029088 0.000010580 -0.000397055 14 6 0.000355093 -0.000203797 -0.000259830 15 1 0.000137847 -0.000150132 -0.000002895 16 1 -0.000045583 0.000101189 -0.000162351 ------------------------------------------------------------------- Cartesian Forces: Max 0.020018777 RMS 0.005106578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017974836 RMS 0.002964423 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.83D-03 DEPred=-1.29D-02 R= 5.30D-01 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 8.4853D-01 1.3901D+00 Trust test= 5.30D-01 RLast= 4.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00461 0.00642 0.00717 Eigenvalues --- 0.00854 0.01717 0.03198 0.03198 0.03811 Eigenvalues --- 0.04214 0.05314 0.05350 0.08926 0.09728 Eigenvalues --- 0.12512 0.13076 0.14741 0.15999 0.16000 Eigenvalues --- 0.16001 0.16040 0.16087 0.20225 0.21947 Eigenvalues --- 0.21998 0.23219 0.28039 0.30120 0.32097 Eigenvalues --- 0.35103 0.35144 0.35290 0.35404 0.35912 Eigenvalues --- 0.36365 0.36661 0.36769 0.36803 0.37323 Eigenvalues --- 0.62946 0.76791 RFO step: Lambda=-9.80995221D-03 EMin= 2.29617126D-03 Quartic linear search produced a step of -0.28705. Iteration 1 RMS(Cart)= 0.06232124 RMS(Int)= 0.04764845 Iteration 2 RMS(Cart)= 0.04055571 RMS(Int)= 0.01185278 Iteration 3 RMS(Cart)= 0.01182295 RMS(Int)= 0.00259972 Iteration 4 RMS(Cart)= 0.00037813 RMS(Int)= 0.00257108 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00257108 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00257108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02970 -0.00063 -0.00067 0.00022 -0.00044 2.02926 R2 2.03322 -0.00047 -0.00072 -0.00009 -0.00081 2.03240 R3 2.51304 -0.01797 -0.04415 0.05329 0.00914 2.52217 R4 2.03058 0.00237 -0.00057 0.00565 0.00507 2.03565 R5 2.85346 0.00032 -0.00061 0.00511 0.00450 2.85795 R6 2.05119 -0.00080 0.00036 -0.00241 -0.00205 2.04914 R7 2.05183 -0.00103 0.00040 -0.00397 -0.00358 2.04825 R8 2.91465 0.00077 -0.00004 0.00250 0.00246 2.91711 R9 2.05277 -0.00001 -0.00002 -0.00003 -0.00005 2.05272 R10 2.05490 0.00022 0.00004 0.00039 0.00043 2.05533 R11 2.85978 0.00084 -0.00305 0.00986 0.00681 2.86659 R12 2.03506 -0.00006 0.00008 -0.00033 -0.00025 2.03481 R13 2.48729 0.00034 -0.00044 0.00159 0.00115 2.48844 R14 2.02738 -0.00018 0.00072 -0.00228 -0.00155 2.02582 R15 2.02843 0.00003 -0.00001 0.00007 0.00006 2.02849 A1 2.01179 0.00269 0.00848 0.00394 0.00136 2.01315 A2 2.13753 -0.00277 -0.00330 0.00173 -0.01248 2.12505 A3 2.12903 0.00050 -0.00554 0.01996 0.00351 2.13254 A4 2.06562 0.00287 0.01960 -0.02362 -0.00928 2.05635 A5 2.19418 -0.00380 -0.02584 0.04697 0.01584 2.21002 A6 2.01927 0.00113 0.00640 -0.00947 -0.00844 2.01083 A7 1.92439 -0.00386 -0.00134 -0.02359 -0.02476 1.89963 A8 1.88253 0.00232 0.00076 0.03218 0.03285 1.91538 A9 1.92702 0.00438 0.00036 0.01769 0.01784 1.94486 A10 1.89418 0.00021 -0.00206 -0.00535 -0.00732 1.88686 A11 1.91429 -0.00024 0.00117 -0.01218 -0.01102 1.90328 A12 1.92093 -0.00288 0.00105 -0.00858 -0.00811 1.91282 A13 1.89946 -0.00064 0.00264 -0.01038 -0.00778 1.89168 A14 1.90757 -0.00103 0.00059 -0.00851 -0.00795 1.89962 A15 2.00600 0.00150 -0.00988 0.02910 0.01924 2.02524 A16 1.86198 0.00008 0.00356 -0.00820 -0.00467 1.85731 A17 1.89593 -0.00020 0.00243 -0.00416 -0.00171 1.89422 A18 1.88762 0.00020 0.00145 -0.00035 0.00117 1.88879 A19 1.99548 0.00004 0.00177 -0.00359 -0.00181 1.99367 A20 2.21014 0.00060 -0.00491 0.01418 0.00928 2.21942 A21 2.07755 -0.00064 0.00313 -0.01059 -0.00746 2.07009 A22 2.14335 -0.00001 -0.00209 0.00478 0.00268 2.14603 A23 2.11453 0.00018 0.00118 -0.00179 -0.00062 2.11392 A24 2.02530 -0.00017 0.00092 -0.00298 -0.00206 2.02324 D1 -0.02830 0.00160 0.01383 0.04503 0.06025 0.03196 D2 3.01149 0.00405 0.06977 0.21561 0.28553 -2.98617 D3 3.00275 0.00649 0.01048 0.33722 0.34754 -2.93289 D4 -0.24065 0.00893 0.06641 0.50780 0.57282 0.33217 D5 -2.03841 -0.00097 -0.03169 -0.09862 -0.13048 -2.16889 D6 0.02716 -0.00152 -0.03448 -0.09932 -0.13437 -0.10721 D7 2.12668 -0.00101 -0.03250 -0.07941 -0.11191 2.01477 D8 1.00376 0.00151 0.02218 0.06712 0.08962 1.09338 D9 3.06933 0.00096 0.01940 0.06642 0.08574 -3.12812 D10 -1.11433 0.00147 0.02137 0.08632 0.10819 -1.00614 D11 -1.03081 -0.00157 -0.00180 -0.00864 -0.01045 -1.04126 D12 0.99645 -0.00239 0.00430 -0.02891 -0.02455 0.97190 D13 3.12209 -0.00187 -0.00013 -0.01549 -0.01561 3.10648 D14 3.12830 0.00056 -0.00113 0.01735 0.01624 -3.13864 D15 -1.12762 -0.00026 0.00498 -0.00292 0.00215 -1.12548 D16 0.99801 0.00027 0.00054 0.01050 0.01108 1.00910 D17 1.04552 0.00222 0.00003 0.03676 0.03669 1.08221 D18 3.07278 0.00140 0.00613 0.01649 0.02259 3.09537 D19 -1.08477 0.00193 0.00170 0.02991 0.03153 -1.05324 D20 3.13516 0.00020 0.00252 0.00190 0.00442 3.13958 D21 -0.00019 0.00009 -0.00190 0.00142 -0.00049 -0.00069 D22 1.00296 0.00014 0.00406 -0.00152 0.00251 1.00547 D23 -2.13239 0.00003 -0.00036 -0.00201 -0.00240 -2.13479 D24 -1.01161 0.00004 -0.00225 0.01049 0.00829 -1.00333 D25 2.13622 -0.00007 -0.00667 0.01001 0.00337 2.13959 D26 -0.00206 0.00009 0.00337 -0.00015 0.00321 0.00116 D27 3.13765 0.00014 0.00341 0.00049 0.00390 3.14154 D28 -3.13714 -0.00002 -0.00124 -0.00068 -0.00191 -3.13906 D29 0.00256 0.00002 -0.00120 -0.00004 -0.00123 0.00133 Item Value Threshold Converged? Maximum Force 0.017975 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.389444 0.001800 NO RMS Displacement 0.105798 0.001200 NO Predicted change in Energy=-6.667494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947051 3.933364 0.866795 2 1 0 -1.693968 4.007834 1.634712 3 1 0 -0.241403 4.744203 0.830712 4 6 0 -1.014275 3.006263 -0.090977 5 1 0 -1.864227 2.344458 -0.091280 6 6 0 0.057346 2.679060 -1.106758 7 1 0 -0.364109 2.769174 -2.101789 8 1 0 0.872354 3.388388 -1.020574 9 6 0 0.596515 1.245259 -0.915914 10 1 0 1.013001 1.166131 0.084197 11 1 0 -0.237201 0.548039 -0.957736 12 6 0 1.645758 0.790263 -1.912490 13 1 0 2.002717 -0.212758 -1.751343 14 6 0 2.142147 1.482446 -2.916736 15 1 0 1.839054 2.486340 -3.139353 16 1 0 2.886328 1.062018 -3.566114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073838 0.000000 3 H 1.075501 1.816205 0.000000 4 C 1.334677 2.107873 2.113594 0.000000 5 H 2.069720 2.403093 3.040133 1.077221 0.000000 6 C 2.544996 3.514029 2.847430 1.512364 2.199000 7 H 3.241550 4.155026 3.537705 2.126568 2.544186 8 H 2.677572 3.744364 2.550676 2.137648 3.072825 9 C 3.575829 4.402706 3.999427 2.525133 2.818423 10 H 3.480207 4.219840 3.864378 2.743468 3.114111 11 H 3.910655 4.562142 4.561399 2.719923 2.573923 12 C 4.932156 5.838593 5.169156 3.912076 4.248802 13 H 5.722421 6.553186 6.022836 4.713932 4.924268 14 C 5.464911 6.465991 5.510330 4.502214 4.977680 15 H 5.089742 6.130977 5.018731 4.207660 4.798455 16 H 6.526109 7.530307 6.532477 5.574169 6.023860 6 7 8 9 10 6 C 0.000000 7 H 1.084357 0.000000 8 H 1.083887 1.755361 0.000000 9 C 1.543667 2.156713 2.163341 0.000000 10 H 2.149560 3.040512 2.485705 1.086253 0.000000 11 H 2.156436 2.501680 3.050024 1.087634 1.740881 12 C 2.596114 2.826922 2.853756 1.516937 2.128008 13 H 3.544372 3.823166 3.844477 2.191155 2.500016 14 C 3.009036 2.932768 2.973285 2.539395 3.221898 15 H 2.709809 2.451624 2.497484 2.833348 3.580027 16 H 4.082449 3.952716 3.993477 3.507190 4.104262 11 12 13 14 15 11 H 0.000000 12 C 2.125032 0.000000 13 H 2.495166 1.076773 0.000000 14 C 3.220574 1.316826 2.061868 0.000000 15 H 3.581521 2.102197 3.039488 1.072019 0.000000 16 H 4.101736 2.085027 2.387303 1.073431 1.818680 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 -2.861003 -0.244542 -0.386184 2 1 0 -3.816691 0.240286 -0.317412 3 1 0 -2.834427 -1.124170 -1.004449 4 6 0 -1.837404 0.106491 0.395087 5 1 0 -2.005340 0.878940 1.126882 6 6 0 -0.404922 -0.362170 0.270197 7 1 0 -0.096630 -0.801048 1.212626 8 1 0 -0.334961 -1.125716 -0.495906 9 6 0 0.542763 0.806327 -0.075369 10 1 0 0.222711 1.239540 -1.018682 11 1 0 0.428225 1.585167 0.675122 12 6 0 2.016107 0.460454 -0.178936 13 1 0 2.650049 1.295934 -0.422922 14 6 0 2.569747 -0.721764 -0.006092 15 1 0 2.005220 -1.600357 0.236005 16 1 0 3.630117 -0.857352 -0.103484 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7474577 1.5098738 1.4194819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2670499493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686698014 A.U. after 13 cycles Convg = 0.3687D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006532791 -0.002965455 -0.025223895 2 1 -0.002407732 0.000287126 -0.002770093 3 1 0.008515264 -0.007546626 0.005576831 4 6 0.003376027 0.002961793 0.025499649 5 1 0.001929173 -0.003480073 0.001110728 6 6 -0.002671299 0.009985858 -0.005388744 7 1 0.001190458 -0.000590471 -0.002496722 8 1 0.000098160 0.000130963 -0.000588409 9 6 -0.001019857 -0.001102980 0.002522998 10 1 -0.000003132 -0.000344545 0.000372510 11 1 0.000079334 -0.000231808 0.000097760 12 6 -0.001084137 0.002523783 -0.000254874 13 1 -0.000552234 -0.000041222 0.000624925 14 6 -0.000431804 -0.000128776 0.000722340 15 1 -0.000516709 0.000574740 0.000165923 16 1 0.000031280 -0.000032305 0.000029073 ------------------------------------------------------------------- Cartesian Forces: Max 0.025499649 RMS 0.005972459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023210617 RMS 0.003852045 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.55D-03 DEPred=-6.67D-03 R=-2.32D-01 Trust test=-2.32D-01 RLast= 7.85D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00456 0.00642 0.00767 Eigenvalues --- 0.01710 0.03196 0.03198 0.03351 0.03700 Eigenvalues --- 0.04237 0.05301 0.05336 0.09041 0.09863 Eigenvalues --- 0.12470 0.13187 0.14357 0.15910 0.16000 Eigenvalues --- 0.16003 0.16028 0.16083 0.19801 0.21998 Eigenvalues --- 0.22388 0.23424 0.28060 0.30138 0.32278 Eigenvalues --- 0.34999 0.35144 0.35309 0.35405 0.35914 Eigenvalues --- 0.36365 0.36662 0.36769 0.36803 0.37340 Eigenvalues --- 0.62945 0.70902 RFO step: Lambda=-1.21334992D-03 EMin= 2.27725014D-03 Quartic linear search produced a step of -0.57081. Iteration 1 RMS(Cart)= 0.06904262 RMS(Int)= 0.01405171 Iteration 2 RMS(Cart)= 0.01427074 RMS(Int)= 0.00096084 Iteration 3 RMS(Cart)= 0.00051662 RMS(Int)= 0.00081263 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00081263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02926 -0.00029 0.00025 -0.00105 -0.00080 2.02846 R2 2.03240 -0.00029 0.00046 -0.00150 -0.00104 2.03136 R3 2.52217 -0.02321 -0.00522 -0.03042 -0.03563 2.48654 R4 2.03565 0.00062 -0.00290 0.00561 0.00271 2.03837 R5 2.85795 -0.00297 -0.00257 0.00146 -0.00111 2.85684 R6 2.04914 0.00178 0.00117 0.00079 0.00196 2.05110 R7 2.04825 0.00011 0.00204 -0.00249 -0.00045 2.04780 R8 2.91711 -0.00182 -0.00140 -0.00061 -0.00202 2.91509 R9 2.05272 0.00037 0.00003 0.00028 0.00031 2.05303 R10 2.05533 0.00008 -0.00024 0.00043 0.00018 2.05551 R11 2.86659 -0.00348 -0.00389 -0.00135 -0.00524 2.86135 R12 2.03481 -0.00005 0.00014 -0.00021 -0.00007 2.03474 R13 2.48844 -0.00083 -0.00066 0.00007 -0.00058 2.48786 R14 2.02582 0.00065 0.00089 0.00009 0.00097 2.02680 R15 2.02849 0.00002 -0.00003 0.00006 0.00003 2.02852 A1 2.01315 0.00231 -0.00078 0.01430 0.01651 2.02966 A2 2.12505 -0.00192 0.00712 -0.01708 -0.00697 2.11808 A3 2.13254 0.00070 -0.00200 0.00178 0.00276 2.13530 A4 2.05635 0.00429 0.00530 0.02715 0.03481 2.09116 A5 2.21002 -0.00611 -0.00904 -0.03040 -0.03709 2.17293 A6 2.01083 0.00200 0.00482 0.00099 0.00815 2.01899 A7 1.89963 0.00349 0.01413 -0.01049 0.00351 1.90315 A8 1.91538 0.00174 -0.01875 0.03130 0.01259 1.92797 A9 1.94486 -0.00618 -0.01019 0.00381 -0.00625 1.93861 A10 1.88686 -0.00115 0.00418 -0.00981 -0.00571 1.88115 A11 1.90328 0.00074 0.00629 -0.00919 -0.00291 1.90037 A12 1.91282 0.00151 0.00463 -0.00635 -0.00137 1.91145 A13 1.89168 0.00176 0.00444 -0.00098 0.00350 1.89518 A14 1.89962 0.00173 0.00454 -0.00300 0.00159 1.90121 A15 2.02524 -0.00566 -0.01098 -0.00389 -0.01487 2.01038 A16 1.85731 -0.00086 0.00267 -0.00197 0.00071 1.85802 A17 1.89422 0.00168 0.00098 0.00387 0.00482 1.89904 A18 1.88879 0.00166 -0.00067 0.00606 0.00536 1.89415 A19 1.99367 0.00004 0.00103 -0.00003 0.00101 1.99467 A20 2.21942 -0.00177 -0.00530 -0.00009 -0.00539 2.21403 A21 2.07009 0.00173 0.00426 0.00013 0.00438 2.07448 A22 2.14603 -0.00057 -0.00153 -0.00129 -0.00282 2.14321 A23 2.11392 0.00024 0.00035 0.00138 0.00173 2.11565 A24 2.02324 0.00033 0.00118 -0.00009 0.00109 2.02432 D1 0.03196 -0.00176 -0.03439 -0.02149 -0.05549 -0.02354 D2 -2.98617 -0.00380 -0.16298 0.00126 -0.16215 3.13487 D3 -2.93289 -0.00969 -0.19838 -0.01580 -0.21375 3.13654 D4 0.33217 -0.01173 -0.32697 0.00695 -0.32041 0.01176 D5 -2.16889 -0.00012 0.07448 -0.07164 0.00249 -2.16640 D6 -0.10721 0.00156 0.07670 -0.07157 0.00503 -0.10218 D7 2.01477 0.00055 0.06388 -0.05573 0.00771 2.02248 D8 1.09338 -0.00227 -0.05116 -0.05108 -0.10200 0.99138 D9 -3.12812 -0.00060 -0.04894 -0.05102 -0.09947 3.05560 D10 -1.00614 -0.00161 -0.06176 -0.03518 -0.09679 -1.10293 D11 -1.04126 0.00023 0.00597 -0.00290 0.00307 -1.03819 D12 0.97190 0.00107 0.01401 -0.00734 0.00664 0.97854 D13 3.10648 0.00060 0.00891 -0.00449 0.00442 3.11090 D14 -3.13864 -0.00071 -0.00927 0.01378 0.00449 -3.13415 D15 -1.12548 0.00013 -0.00123 0.00934 0.00806 -1.11742 D16 1.00910 -0.00034 -0.00633 0.01219 0.00584 1.01494 D17 1.08221 -0.00063 -0.02094 0.03477 0.01388 1.09609 D18 3.09537 0.00021 -0.01290 0.03033 0.01745 3.11282 D19 -1.05324 -0.00026 -0.01800 0.03318 0.01523 -1.03801 D20 3.13958 0.00001 -0.00253 0.00756 0.00504 -3.13857 D21 -0.00069 0.00002 0.00028 0.00306 0.00335 0.00267 D22 1.00547 0.00035 -0.00143 0.00854 0.00712 1.01259 D23 -2.13479 0.00036 0.00137 0.00404 0.00543 -2.12936 D24 -1.00333 -0.00038 -0.00473 0.00567 0.00090 -1.00243 D25 2.13959 -0.00037 -0.00192 0.00117 -0.00079 2.13881 D26 0.00116 -0.00006 -0.00183 0.00276 0.00093 0.00209 D27 3.14154 -0.00003 -0.00222 0.00376 0.00154 -3.14010 D28 -3.13906 -0.00006 0.00109 -0.00191 -0.00082 -3.13988 D29 0.00133 -0.00002 0.00070 -0.00091 -0.00021 0.00112 Item Value Threshold Converged? Maximum Force 0.023211 0.000450 NO RMS Force 0.003852 0.000300 NO Maximum Displacement 0.343902 0.001800 NO RMS Displacement 0.079046 0.001200 NO Predicted change in Energy=-2.670481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931723 3.926948 0.824283 2 1 0 -1.725656 4.114724 1.521873 3 1 0 -0.068191 4.562218 0.903431 4 6 0 -1.029500 2.982113 -0.086273 5 1 0 -1.913190 2.364841 -0.125864 6 6 0 0.038997 2.662686 -1.106935 7 1 0 -0.391135 2.725698 -2.101470 8 1 0 0.845895 3.383702 -1.049056 9 6 0 0.601246 1.241881 -0.895265 10 1 0 1.023583 1.181918 0.103902 11 1 0 -0.219917 0.529204 -0.925990 12 6 0 1.651781 0.808904 -1.896062 13 1 0 2.031992 -0.185778 -1.736654 14 6 0 2.121057 1.514675 -2.903478 15 1 0 1.788647 2.511291 -3.119324 16 1 0 2.869101 1.115458 -3.561766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073416 0.000000 3 H 1.074951 1.824805 0.000000 4 C 1.315821 2.086523 2.097703 0.000000 5 H 2.075147 2.410871 3.048267 1.078657 0.000000 6 C 2.504048 3.483253 2.767902 1.511777 2.205050 7 H 3.208624 4.103530 3.536457 2.129385 2.519899 8 H 2.639023 3.709036 2.456962 2.146003 3.082679 9 C 3.537856 4.417042 3.835113 2.518374 2.859267 10 H 3.446354 4.262665 3.641105 2.737155 3.174387 11 H 3.887774 4.595132 4.431140 2.716121 2.622392 12 C 4.878214 5.832480 4.988270 3.897107 4.273589 13 H 5.679482 6.575123 5.824456 4.704469 4.966364 14 C 5.388388 6.414140 5.345361 4.473928 4.971225 15 H 4.995651 6.038380 4.882284 4.166896 4.762966 16 H 6.448888 7.480025 6.359703 5.546398 6.019691 6 7 8 9 10 6 C 0.000000 7 H 1.085396 0.000000 8 H 1.083650 1.752366 0.000000 9 C 1.542600 2.154405 2.161227 0.000000 10 H 2.151327 3.041109 2.491734 1.086416 0.000000 11 H 2.156738 2.497129 3.049468 1.087731 1.741552 12 C 2.580756 2.808878 2.827800 1.514163 2.129232 13 H 3.533033 3.805434 3.823716 2.189334 2.505021 14 C 2.980012 2.901879 2.925437 2.533212 3.218619 15 H 2.670937 2.415252 2.436368 2.822722 3.569557 16 H 4.053344 3.918478 3.943602 3.502767 4.104567 11 12 13 14 15 11 H 0.000000 12 C 2.126623 0.000000 13 H 2.497893 1.076738 0.000000 14 C 3.218970 1.316517 2.064207 0.000000 15 H 3.574032 2.100767 3.040588 1.072535 0.000000 16 H 4.102808 2.085763 2.392697 1.073446 1.819749 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 -2.816980 -0.268898 -0.389161 2 1 0 -3.818181 0.095015 -0.257300 3 1 0 -2.669035 -0.978740 -1.182733 4 6 0 -1.836794 0.123613 0.396049 5 1 0 -2.030248 0.841837 1.177222 6 6 0 -0.405297 -0.348415 0.279958 7 1 0 -0.092699 -0.768421 1.230726 8 1 0 -0.322709 -1.127195 -0.469027 9 6 0 0.535761 0.818471 -0.083912 10 1 0 0.214063 1.239979 -1.032142 11 1 0 0.423738 1.606508 0.657443 12 6 0 2.002624 0.456350 -0.183258 13 1 0 2.646503 1.281835 -0.434973 14 6 0 2.537023 -0.732120 0.004289 15 1 0 1.955409 -1.597562 0.255419 16 1 0 3.595144 -0.887263 -0.088425 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5568670 1.5393603 1.4479632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2665043461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690906016 A.U. after 11 cycles Convg = 0.6737D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002361651 0.000820014 0.000305673 2 1 0.000584825 -0.000051064 0.001031976 3 1 -0.000107267 -0.000682688 -0.000616567 4 6 0.002788338 -0.000307992 -0.000393646 5 1 0.001018087 0.001144775 -0.000414654 6 6 -0.001233737 -0.000876689 -0.000730084 7 1 0.000122453 -0.000002328 -0.000750515 8 1 -0.000678740 0.000654085 0.001022009 9 6 0.000145916 -0.000258399 0.000103953 10 1 0.000115662 -0.000164723 0.000098415 11 1 0.000268231 -0.000295679 -0.000048783 12 6 -0.000526003 -0.000049646 0.000143114 13 1 0.000019594 -0.000059138 0.000048332 14 6 -0.000100057 0.000051472 0.000200707 15 1 -0.000089012 0.000072919 -0.000096940 16 1 0.000033359 0.000005081 0.000097011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788338 RMS 0.000724453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001496038 RMS 0.000520394 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 DE= -2.66D-03 DEPred=-2.67D-03 R= 9.96D-01 SS= 1.41D+00 RLast= 3.94D-01 DXNew= 7.1352D-01 1.1820D+00 Trust test= 9.96D-01 RLast= 3.94D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00231 0.00461 0.00641 0.00755 Eigenvalues --- 0.01715 0.03164 0.03198 0.03207 0.03782 Eigenvalues --- 0.04465 0.05338 0.05364 0.09022 0.09770 Eigenvalues --- 0.12592 0.13108 0.14232 0.15997 0.16001 Eigenvalues --- 0.16017 0.16043 0.16201 0.20183 0.21988 Eigenvalues --- 0.22371 0.22939 0.28071 0.30162 0.32285 Eigenvalues --- 0.35142 0.35172 0.35358 0.35408 0.35951 Eigenvalues --- 0.36365 0.36666 0.36771 0.36803 0.37347 Eigenvalues --- 0.62938 0.73642 RFO step: Lambda=-2.47196222D-04 EMin= 2.26976273D-03 Quartic linear search produced a step of -0.03160. Iteration 1 RMS(Cart)= 0.02166288 RMS(Int)= 0.00075279 Iteration 2 RMS(Cart)= 0.00070198 RMS(Int)= 0.00028509 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02846 0.00023 0.00004 0.00051 0.00055 2.02901 R2 2.03136 -0.00054 0.00006 -0.00136 -0.00130 2.03006 R3 2.48654 0.00042 0.00084 0.00116 0.00199 2.48854 R4 2.03837 -0.00147 -0.00025 -0.00290 -0.00315 2.03522 R5 2.85684 -0.00122 -0.00011 -0.00423 -0.00433 2.85251 R6 2.05110 0.00064 0.00000 0.00167 0.00168 2.05278 R7 2.04780 -0.00002 0.00013 -0.00052 -0.00039 2.04741 R8 2.91509 0.00067 -0.00001 0.00199 0.00198 2.91707 R9 2.05303 0.00014 -0.00001 0.00045 0.00044 2.05347 R10 2.05551 -0.00001 -0.00002 0.00006 0.00004 2.05555 R11 2.86135 -0.00072 -0.00005 -0.00165 -0.00170 2.85965 R12 2.03474 0.00007 0.00001 0.00012 0.00013 2.03487 R13 2.48786 -0.00014 -0.00002 -0.00010 -0.00012 2.48774 R14 2.02680 0.00011 0.00002 0.00012 0.00014 2.02694 R15 2.02852 -0.00004 0.00000 -0.00008 -0.00008 2.02844 A1 2.02966 0.00004 -0.00056 0.00100 -0.00092 2.02874 A2 2.11808 0.00147 0.00061 0.00657 0.00583 2.12391 A3 2.13530 -0.00150 -0.00020 -0.00609 -0.00764 2.12766 A4 2.09116 -0.00052 -0.00081 -0.00395 -0.00474 2.08642 A5 2.17293 0.00133 0.00067 0.00911 0.00980 2.18273 A6 2.01899 -0.00081 0.00001 -0.00498 -0.00495 2.01404 A7 1.90315 0.00063 0.00067 0.00539 0.00606 1.90921 A8 1.92797 -0.00108 -0.00144 -0.00759 -0.00903 1.91895 A9 1.93861 -0.00023 -0.00037 -0.00113 -0.00149 1.93712 A10 1.88115 0.00005 0.00041 0.00089 0.00131 1.88246 A11 1.90037 -0.00011 0.00044 0.00127 0.00170 1.90207 A12 1.91145 0.00077 0.00030 0.00137 0.00167 1.91312 A13 1.89518 0.00015 0.00014 0.00047 0.00061 1.89578 A14 1.90121 0.00043 0.00020 0.00244 0.00264 1.90385 A15 2.01038 -0.00029 -0.00014 0.00062 0.00048 2.01086 A16 1.85802 -0.00011 0.00013 -0.00160 -0.00148 1.85655 A17 1.89904 0.00004 -0.00010 -0.00043 -0.00053 1.89851 A18 1.89415 -0.00021 -0.00021 -0.00169 -0.00190 1.89226 A19 1.99467 0.00011 0.00003 -0.00014 -0.00011 1.99456 A20 2.21403 -0.00029 -0.00012 0.00007 -0.00006 2.21397 A21 2.07448 0.00018 0.00010 0.00007 0.00017 2.07465 A22 2.14321 0.00006 0.00000 0.00069 0.00069 2.14391 A23 2.11565 -0.00008 -0.00004 -0.00054 -0.00057 2.11508 A24 2.02432 0.00002 0.00003 -0.00015 -0.00012 2.02420 D1 -0.02354 0.00083 -0.00015 0.10450 0.10432 0.08079 D2 3.13487 0.00078 -0.00390 0.09170 0.08774 -3.06058 D3 3.13654 0.00002 -0.00423 0.00544 0.00127 3.13781 D4 0.01176 -0.00004 -0.00798 -0.00737 -0.01531 -0.00355 D5 -2.16640 0.00010 0.00404 -0.01496 -0.01092 -2.17732 D6 -0.10218 -0.00010 0.00409 -0.01510 -0.01102 -0.11320 D7 2.02248 -0.00002 0.00329 -0.01931 -0.01602 2.00646 D8 0.99138 0.00005 0.00039 -0.02729 -0.02689 0.96449 D9 3.05560 -0.00015 0.00043 -0.02742 -0.02698 3.02862 D10 -1.10293 -0.00008 -0.00036 -0.03164 -0.03199 -1.13491 D11 -1.03819 0.00043 0.00023 0.00125 0.00148 -1.03671 D12 0.97854 0.00061 0.00057 0.00092 0.00148 0.98002 D13 3.11090 0.00046 0.00035 0.00102 0.00138 3.11227 D14 -3.13415 -0.00014 -0.00066 -0.00554 -0.00620 -3.14034 D15 -1.11742 0.00005 -0.00032 -0.00587 -0.00620 -1.12361 D16 1.01494 -0.00010 -0.00053 -0.00577 -0.00630 1.00864 D17 1.09609 -0.00057 -0.00160 -0.00813 -0.00973 1.08636 D18 3.11282 -0.00038 -0.00127 -0.00846 -0.00973 3.10309 D19 -1.03801 -0.00054 -0.00148 -0.00836 -0.00983 -1.04784 D20 -3.13857 -0.00010 -0.00030 -0.00355 -0.00385 3.14077 D21 0.00267 -0.00005 -0.00009 -0.00071 -0.00080 0.00187 D22 1.01259 -0.00013 -0.00030 -0.00427 -0.00457 1.00802 D23 -2.12936 -0.00008 -0.00010 -0.00142 -0.00152 -2.13087 D24 -1.00243 0.00009 -0.00029 -0.00124 -0.00153 -1.00395 D25 2.13881 0.00014 -0.00008 0.00161 0.00153 2.14033 D26 0.00209 -0.00011 -0.00013 -0.00390 -0.00404 -0.00195 D27 -3.14010 -0.00010 -0.00017 -0.00349 -0.00367 3.13942 D28 -3.13988 -0.00005 0.00009 -0.00094 -0.00086 -3.14073 D29 0.00112 -0.00005 0.00005 -0.00053 -0.00048 0.00063 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.089680 0.001800 NO RMS Displacement 0.021631 0.001200 NO Predicted change in Energy=-1.286276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939553 3.930853 0.819192 2 1 0 -1.700633 4.067268 1.564171 3 1 0 -0.067242 4.550885 0.912319 4 6 0 -1.031200 2.991896 -0.099570 5 1 0 -1.922362 2.389818 -0.156508 6 6 0 0.034998 2.668079 -1.117855 7 1 0 -0.390251 2.725019 -2.115818 8 1 0 0.837168 3.393769 -1.056642 9 6 0 0.601217 1.249654 -0.893551 10 1 0 1.023732 1.198837 0.106302 11 1 0 -0.216266 0.532479 -0.917781 12 6 0 1.652420 0.810240 -1.889469 13 1 0 2.037486 -0.180736 -1.718583 14 6 0 2.119749 1.507593 -2.903546 15 1 0 1.782381 2.499873 -3.131702 16 1 0 2.871342 1.104954 -3.555606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073706 0.000000 3 H 1.074261 1.823941 0.000000 4 C 1.316876 2.091076 2.093700 0.000000 5 H 2.071882 2.413242 3.042051 1.076992 0.000000 6 C 2.509282 3.487607 2.770743 1.509483 2.198381 7 H 3.220257 4.130503 3.550738 2.132439 2.509706 8 H 2.638929 3.709810 2.456355 2.137355 3.071346 9 C 3.535009 4.390656 3.821797 2.516068 2.865599 10 H 3.438984 4.216093 3.616091 2.734994 3.188569 11 H 3.884477 4.567074 4.418038 2.717042 2.634390 12 C 4.877847 5.811955 4.979928 3.894250 4.275195 13 H 5.675229 6.541829 5.808594 4.701449 4.972748 14 C 5.393542 6.411532 5.348400 4.471456 4.966206 15 H 5.006615 6.053043 4.897128 4.165591 4.752790 16 H 6.453486 7.475986 6.361767 5.543877 6.015342 6 7 8 9 10 6 C 0.000000 7 H 1.086283 0.000000 8 H 1.083443 1.753750 0.000000 9 C 1.543647 2.157231 2.163215 0.000000 10 H 2.152865 3.044076 2.490978 1.086650 0.000000 11 H 2.159618 2.504555 3.052210 1.087752 1.740796 12 C 2.581281 2.808935 2.834230 1.513263 2.128229 13 H 3.533635 3.807244 3.828317 2.188506 2.502223 14 C 2.980203 2.898748 2.934916 2.532302 3.218039 15 H 2.671558 2.408950 2.449154 2.822679 3.571123 16 H 4.053497 3.916068 3.952387 3.501562 4.102688 11 12 13 14 15 11 H 0.000000 12 C 2.124457 0.000000 13 H 2.495867 1.076806 0.000000 14 C 3.217309 1.316454 2.064306 0.000000 15 H 3.573049 2.101165 3.040995 1.072610 0.000000 16 H 4.101118 2.085339 2.392273 1.073402 1.819706 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 -2.819746 -0.261333 -0.389996 2 1 0 -3.803266 0.159909 -0.300059 3 1 0 -2.666941 -0.940424 -1.208241 4 6 0 -1.834338 0.106933 0.402162 5 1 0 -2.029773 0.792754 1.209234 6 6 0 -0.403692 -0.358906 0.280570 7 1 0 -0.084209 -0.792550 1.223912 8 1 0 -0.328294 -1.126460 -0.480367 9 6 0 0.532179 0.816272 -0.074318 10 1 0 0.206745 1.246296 -1.017706 11 1 0 0.420665 1.598090 0.673699 12 6 0 1.999594 0.462274 -0.180830 13 1 0 2.638453 1.292601 -0.429680 14 6 0 2.540035 -0.725264 -0.005541 15 1 0 1.964176 -1.595433 0.242822 16 1 0 3.598246 -0.874638 -0.105890 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5666927 1.5387820 1.4491220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2839031618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690683266 A.U. after 10 cycles Convg = 0.5420D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003128414 -0.005747679 0.003895062 2 1 -0.001698046 0.002691499 -0.002513538 3 1 -0.000154946 0.000833078 -0.000829092 4 6 -0.001522706 0.001918109 -0.000873929 5 1 0.000610631 -0.001100742 0.001026159 6 6 -0.000474828 0.001160250 -0.001456597 7 1 0.000273929 -0.000141827 0.000038844 8 1 0.000269589 0.000198816 0.000158077 9 6 -0.000302755 -0.000177962 0.000529624 10 1 0.000029094 0.000049404 -0.000030088 11 1 -0.000064876 0.000064886 -0.000022656 12 6 0.000004551 0.000255597 0.000012309 13 1 -0.000023047 -0.000016358 0.000022226 14 6 -0.000041160 -0.000008289 0.000015784 15 1 -0.000022312 0.000042519 0.000050154 16 1 -0.000011531 -0.000021300 -0.000022339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747679 RMS 0.001366740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003576633 RMS 0.000683762 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= 2.23D-04 DEPred=-1.29D-04 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.51D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00208 0.00232 0.00475 0.00643 0.01712 Eigenvalues --- 0.02474 0.03198 0.03199 0.03773 0.04373 Eigenvalues --- 0.04538 0.05307 0.05356 0.09076 0.09794 Eigenvalues --- 0.12611 0.13106 0.14110 0.15996 0.16001 Eigenvalues --- 0.16021 0.16055 0.16301 0.19002 0.21995 Eigenvalues --- 0.22518 0.22819 0.27908 0.30097 0.32004 Eigenvalues --- 0.35138 0.35201 0.35273 0.35394 0.35946 Eigenvalues --- 0.36364 0.36652 0.36774 0.36803 0.37250 Eigenvalues --- 0.62937 0.68492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.33492883D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.26671 0.73329 Iteration 1 RMS(Cart)= 0.01204603 RMS(Int)= 0.00045205 Iteration 2 RMS(Cart)= 0.00048902 RMS(Int)= 0.00007008 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02901 -0.00020 -0.00040 0.00038 -0.00002 2.02899 R2 2.03006 0.00028 0.00096 -0.00127 -0.00031 2.02975 R3 2.48854 -0.00111 -0.00146 -0.00266 -0.00412 2.48441 R4 2.03522 0.00006 0.00231 -0.00334 -0.00103 2.03419 R5 2.85251 -0.00008 0.00318 -0.00478 -0.00161 2.85090 R6 2.05278 -0.00015 -0.00123 0.00180 0.00057 2.05335 R7 2.04741 0.00034 0.00029 0.00003 0.00032 2.04773 R8 2.91707 -0.00025 -0.00145 0.00188 0.00043 2.91750 R9 2.05347 -0.00002 -0.00032 0.00045 0.00012 2.05359 R10 2.05555 0.00001 -0.00003 0.00004 0.00001 2.05556 R11 2.85965 -0.00019 0.00125 -0.00275 -0.00150 2.85815 R12 2.03487 0.00001 -0.00009 0.00017 0.00007 2.03494 R13 2.48774 -0.00005 0.00009 -0.00026 -0.00018 2.48756 R14 2.02694 0.00004 -0.00010 0.00038 0.00027 2.02721 R15 2.02844 0.00001 0.00006 -0.00008 -0.00002 2.02841 A1 2.02874 0.00010 0.00068 0.00191 0.00225 2.03099 A2 2.12391 0.00046 -0.00427 0.00801 0.00341 2.12732 A3 2.12766 -0.00025 0.00561 -0.00817 -0.00290 2.12476 A4 2.08642 0.00049 0.00347 0.00069 0.00418 2.09059 A5 2.18273 -0.00099 -0.00719 0.00240 -0.00477 2.17796 A6 2.01404 0.00049 0.00363 -0.00309 0.00055 2.01458 A7 1.90921 0.00055 -0.00445 0.00780 0.00335 1.91256 A8 1.91895 0.00022 0.00662 -0.01080 -0.00418 1.91476 A9 1.93712 -0.00104 0.00110 -0.00298 -0.00188 1.93524 A10 1.88246 -0.00010 -0.00096 0.00160 0.00063 1.88309 A11 1.90207 0.00014 -0.00125 0.00260 0.00136 1.90343 A12 1.91312 0.00025 -0.00123 0.00206 0.00084 1.91396 A13 1.89578 0.00013 -0.00044 0.00155 0.00110 1.89688 A14 1.90385 0.00005 -0.00194 0.00315 0.00121 1.90506 A15 2.01086 -0.00047 -0.00035 -0.00265 -0.00300 2.00785 A16 1.85655 -0.00002 0.00108 -0.00056 0.00052 1.85707 A17 1.89851 0.00013 0.00039 0.00010 0.00049 1.89900 A18 1.89226 0.00021 0.00139 -0.00146 -0.00006 1.89219 A19 1.99456 0.00004 0.00008 0.00041 0.00049 1.99505 A20 2.21397 -0.00015 0.00004 -0.00157 -0.00153 2.21245 A21 2.07465 0.00011 -0.00012 0.00116 0.00104 2.07568 A22 2.14391 -0.00007 -0.00051 0.00010 -0.00040 2.14350 A23 2.11508 0.00003 0.00042 -0.00028 0.00014 2.11521 A24 2.02420 0.00004 0.00009 0.00018 0.00027 2.02447 D1 0.08079 -0.00358 -0.07650 -0.00342 -0.07992 0.00087 D2 -3.06058 -0.00340 -0.06434 -0.00436 -0.06869 -3.12927 D3 3.13781 0.00089 -0.00093 0.02239 0.02145 -3.12393 D4 -0.00355 0.00106 0.01123 0.02144 0.03268 0.02912 D5 -2.17732 -0.00026 0.00801 -0.02215 -0.01414 -2.19146 D6 -0.11320 0.00008 0.00808 -0.02194 -0.01385 -0.12704 D7 2.00646 -0.00013 0.01175 -0.02857 -0.01682 1.98964 D8 0.96449 -0.00009 0.01972 -0.02306 -0.00335 0.96114 D9 3.02862 0.00025 0.01979 -0.02285 -0.00306 3.02556 D10 -1.13491 0.00003 0.02346 -0.02948 -0.00603 -1.14094 D11 -1.03671 0.00008 -0.00109 0.00142 0.00033 -1.03637 D12 0.98002 0.00015 -0.00109 0.00329 0.00221 0.98223 D13 3.11227 0.00013 -0.00101 0.00195 0.00094 3.11321 D14 -3.14034 -0.00005 0.00454 -0.00808 -0.00353 3.13931 D15 -1.12361 0.00003 0.00454 -0.00620 -0.00166 -1.12527 D16 1.00864 0.00001 0.00462 -0.00755 -0.00293 1.00571 D17 1.08636 -0.00015 0.00713 -0.01271 -0.00558 1.08078 D18 3.10309 -0.00008 0.00713 -0.01084 -0.00371 3.09938 D19 -1.04784 -0.00010 0.00721 -0.01218 -0.00497 -1.05282 D20 3.14077 0.00003 0.00283 -0.00346 -0.00063 3.14013 D21 0.00187 0.00001 0.00058 -0.00106 -0.00048 0.00139 D22 1.00802 0.00009 0.00335 -0.00370 -0.00035 1.00767 D23 -2.13087 0.00007 0.00111 -0.00131 -0.00020 -2.13107 D24 -1.00395 -0.00007 0.00112 -0.00232 -0.00119 -1.00515 D25 2.14033 -0.00009 -0.00112 0.00008 -0.00104 2.13929 D26 -0.00195 0.00004 0.00296 -0.00353 -0.00057 -0.00251 D27 3.13942 0.00004 0.00269 -0.00314 -0.00045 3.13897 D28 -3.14073 0.00001 0.00063 -0.00103 -0.00041 -3.14114 D29 0.00063 0.00001 0.00036 -0.00065 -0.00029 0.00034 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.054082 0.001800 NO RMS Displacement 0.012145 0.001200 NO Predicted change in Energy=-2.999925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926115 3.913340 0.829252 2 1 0 -1.710366 4.095887 1.539497 3 1 0 -0.056767 4.539320 0.907158 4 6 0 -1.030443 2.986867 -0.097669 5 1 0 -1.923015 2.388099 -0.157082 6 6 0 0.034389 2.665176 -1.116799 7 1 0 -0.388324 2.723831 -2.116071 8 1 0 0.835009 3.392407 -1.050769 9 6 0 0.601073 1.246832 -0.891591 10 1 0 1.024099 1.195653 0.108098 11 1 0 -0.215153 0.528259 -0.916881 12 6 0 1.651897 0.811533 -1.888510 13 1 0 2.039941 -0.178667 -1.719631 14 6 0 2.115393 1.512859 -2.901485 15 1 0 1.773725 2.504492 -3.126711 16 1 0 2.867644 1.114596 -3.555451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073695 0.000000 3 H 1.074097 1.825069 0.000000 4 C 1.314694 2.091061 2.089936 0.000000 5 H 2.071962 2.416638 3.040270 1.076447 0.000000 6 C 2.503517 3.485257 2.759914 1.508634 2.197557 7 H 3.221658 4.122319 3.542011 2.134350 2.511101 8 H 2.628195 3.699094 2.438063 2.133722 3.068225 9 C 3.521913 4.401142 3.809032 2.513936 2.865835 10 H 3.421874 4.235276 3.603731 2.733483 3.190255 11 H 3.874690 4.582294 4.409173 2.716717 2.636871 12 C 4.863495 5.817476 4.963032 3.890261 4.273569 13 H 5.660284 6.554276 5.792720 4.698789 4.973416 14 C 5.378799 6.405528 5.327617 4.464344 4.960497 15 H 4.992358 6.036964 4.874764 4.155856 4.743219 16 H 6.438261 7.470260 6.340016 5.536853 6.010087 6 7 8 9 10 6 C 0.000000 7 H 1.086587 0.000000 8 H 1.083613 1.754538 0.000000 9 C 1.543874 2.158653 2.164152 0.000000 10 H 2.153925 3.045849 2.490874 1.086715 0.000000 11 H 2.160706 2.507704 3.053540 1.087755 1.741190 12 C 2.578344 2.805560 2.833729 1.512469 2.127938 13 H 3.531726 3.805014 3.827768 2.188159 2.502256 14 C 2.973805 2.889971 2.932104 2.530535 3.217006 15 H 2.662866 2.396656 2.445223 2.820032 3.569172 16 H 4.047056 3.906762 3.948856 3.500141 4.102051 11 12 13 14 15 11 H 0.000000 12 C 2.123719 0.000000 13 H 2.495918 1.076845 0.000000 14 C 3.215515 1.316360 2.064880 0.000000 15 H 3.569941 2.100974 3.041395 1.072754 0.000000 16 H 4.099938 2.085326 2.393294 1.073391 1.819970 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 -2.809272 -0.251926 -0.399777 2 1 0 -3.809939 0.117157 -0.276225 3 1 0 -2.651693 -0.941972 -1.207669 4 6 0 -1.832831 0.105905 0.404550 5 1 0 -2.029680 0.787234 1.214352 6 6 0 -0.402932 -0.359373 0.282558 7 1 0 -0.080378 -0.795725 1.223954 8 1 0 -0.331644 -1.124950 -0.481004 9 6 0 0.530335 0.817840 -0.073436 10 1 0 0.203882 1.248007 -1.016481 11 1 0 0.420356 1.599394 0.675089 12 6 0 1.996503 0.462474 -0.181275 13 1 0 2.636371 1.291706 -0.431352 14 6 0 2.534057 -0.726215 -0.005609 15 1 0 1.955828 -1.594544 0.244304 16 1 0 3.591733 -0.878538 -0.107032 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5354935 1.5449511 1.4551814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4766762153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690949560 A.U. after 10 cycles Convg = 0.3637D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000709385 0.001753055 0.000577009 2 1 0.000250971 -0.000083972 -0.000091622 3 1 0.000595477 -0.000185004 0.000675145 4 6 -0.000799309 -0.001169711 -0.001328228 5 1 -0.000189737 -0.000507998 0.000568768 6 6 0.000140909 0.000230690 -0.000365313 7 1 0.000071619 -0.000136731 0.000549807 8 1 0.000442466 -0.000134182 -0.000194484 9 6 -0.000085294 0.000055017 -0.000054463 10 1 -0.000085646 0.000186174 -0.000091815 11 1 -0.000160130 0.000187364 0.000035223 12 6 0.000277212 -0.000105280 -0.000005114 13 1 0.000064973 0.000020242 -0.000087846 14 6 0.000097268 -0.000011038 -0.000173331 15 1 0.000107752 -0.000087155 0.000039109 16 1 -0.000019147 -0.000011472 -0.000052844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753055 RMS 0.000463123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001874946 RMS 0.000344107 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 DE= -2.66D-04 DEPred=-3.00D-04 R= 8.88D-01 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 6.0000D-01 3.4997D-01 Trust test= 8.88D-01 RLast= 1.17D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00207 0.00233 0.00524 0.00644 0.01717 Eigenvalues --- 0.03188 0.03198 0.03436 0.03794 0.04453 Eigenvalues --- 0.05051 0.05309 0.05344 0.09032 0.09877 Eigenvalues --- 0.12841 0.13129 0.13745 0.15763 0.15997 Eigenvalues --- 0.16006 0.16030 0.16117 0.19438 0.21981 Eigenvalues --- 0.22406 0.23051 0.28048 0.30304 0.33194 Eigenvalues --- 0.35022 0.35140 0.35393 0.35721 0.35922 Eigenvalues --- 0.36365 0.36691 0.36803 0.36916 0.37516 Eigenvalues --- 0.62954 0.73625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.62987973D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55459 0.11525 0.33016 Iteration 1 RMS(Cart)= 0.00845418 RMS(Int)= 0.00008768 Iteration 2 RMS(Cart)= 0.00010787 RMS(Int)= 0.00004410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02899 -0.00026 -0.00017 -0.00017 -0.00034 2.02865 R2 2.02975 0.00042 0.00057 0.00005 0.00061 2.03036 R3 2.48441 0.00187 0.00118 0.00128 0.00246 2.48687 R4 2.03419 0.00041 0.00150 -0.00122 0.00028 2.03447 R5 2.85090 0.00083 0.00215 -0.00127 0.00087 2.85178 R6 2.05335 -0.00054 -0.00081 -0.00001 -0.00082 2.05253 R7 2.04773 0.00023 -0.00001 0.00036 0.00035 2.04808 R8 2.91750 -0.00020 -0.00084 0.00065 -0.00019 2.91731 R9 2.05359 -0.00013 -0.00020 0.00005 -0.00015 2.05344 R10 2.05556 0.00000 -0.00002 0.00002 0.00000 2.05556 R11 2.85815 0.00061 0.00123 -0.00008 0.00115 2.85930 R12 2.03494 -0.00001 -0.00008 0.00007 0.00000 2.03494 R13 2.48756 0.00015 0.00012 0.00003 0.00015 2.48771 R14 2.02721 -0.00012 -0.00017 -0.00006 -0.00023 2.02698 R15 2.02841 0.00002 0.00004 -0.00001 0.00003 2.02844 A1 2.03099 -0.00016 -0.00070 -0.00059 -0.00117 2.02982 A2 2.12732 -0.00008 -0.00344 0.00404 0.00072 2.12804 A3 2.12476 0.00025 0.00381 -0.00338 0.00056 2.12532 A4 2.09059 -0.00022 -0.00030 -0.00404 -0.00450 2.08610 A5 2.17796 -0.00011 -0.00111 0.00497 0.00370 2.18165 A6 2.01458 0.00032 0.00139 -0.00125 -0.00003 2.01456 A7 1.91256 -0.00012 -0.00349 0.00256 -0.00094 1.91163 A8 1.91476 0.00039 0.00484 -0.00312 0.00173 1.91649 A9 1.93524 -0.00004 0.00133 -0.00148 -0.00014 1.93510 A10 1.88309 0.00005 -0.00071 0.00141 0.00069 1.88378 A11 1.90343 0.00000 -0.00117 0.00042 -0.00075 1.90268 A12 1.91396 -0.00027 -0.00093 0.00031 -0.00059 1.91336 A13 1.89688 -0.00029 -0.00069 -0.00067 -0.00136 1.89552 A14 1.90506 -0.00037 -0.00141 0.00029 -0.00112 1.90394 A15 2.00785 0.00062 0.00118 0.00145 0.00263 2.01048 A16 1.85707 0.00014 0.00025 -0.00057 -0.00032 1.85675 A17 1.89900 -0.00013 -0.00004 -0.00036 -0.00040 1.89860 A18 1.89219 -0.00001 0.00065 -0.00030 0.00036 1.89255 A19 1.99505 -0.00006 -0.00018 -0.00002 -0.00020 1.99485 A20 2.21245 0.00035 0.00070 0.00055 0.00125 2.21370 A21 2.07568 -0.00029 -0.00052 -0.00053 -0.00105 2.07464 A22 2.14350 0.00003 -0.00005 0.00042 0.00037 2.14387 A23 2.11521 0.00000 0.00013 -0.00029 -0.00016 2.11505 A24 2.02447 -0.00004 -0.00008 -0.00013 -0.00021 2.02426 D1 0.00087 0.00000 0.00115 -0.02257 -0.02139 -0.02052 D2 -3.12927 0.00018 0.00163 0.01277 0.01437 -3.11490 D3 -3.12393 -0.00078 -0.00997 -0.02799 -0.03793 3.12133 D4 0.02912 -0.00059 -0.00950 0.00735 -0.00217 0.02695 D5 -2.19146 -0.00018 0.00990 -0.02323 -0.01335 -2.20481 D6 -0.12704 0.00004 0.00981 -0.02184 -0.01204 -0.13908 D7 1.98964 -0.00007 0.01278 -0.02448 -0.01172 1.97792 D8 0.96114 0.00000 0.01037 0.01075 0.02113 0.98228 D9 3.02556 0.00022 0.01027 0.01214 0.02244 3.04800 D10 -1.14094 0.00011 0.01325 0.00950 0.02276 -1.11819 D11 -1.03637 -0.00006 -0.00064 0.00127 0.00064 -1.03574 D12 0.98223 -0.00025 -0.00147 0.00039 -0.00109 0.98114 D13 3.11321 -0.00011 -0.00087 0.00124 0.00037 3.11358 D14 3.13931 0.00011 0.00362 -0.00125 0.00237 -3.14151 D15 -1.12527 -0.00008 0.00279 -0.00214 0.00064 -1.12463 D16 1.00571 0.00007 0.00338 -0.00128 0.00210 1.00781 D17 1.08078 0.00021 0.00570 -0.00339 0.00231 1.08310 D18 3.09938 0.00002 0.00486 -0.00427 0.00059 3.09997 D19 -1.05282 0.00016 0.00546 -0.00342 0.00205 -1.05077 D20 3.14013 0.00003 0.00155 -0.00047 0.00109 3.14122 D21 0.00139 0.00001 0.00048 0.00048 0.00096 0.00235 D22 1.00767 0.00007 0.00167 -0.00033 0.00134 1.00901 D23 -2.13107 0.00005 0.00059 0.00062 0.00121 -2.12987 D24 -1.00515 -0.00002 0.00104 0.00070 0.00173 -1.00342 D25 2.13929 -0.00004 -0.00004 0.00164 0.00160 2.14089 D26 -0.00251 0.00007 0.00159 -0.00081 0.00077 -0.00174 D27 3.13897 0.00005 0.00141 -0.00084 0.00057 3.13954 D28 -3.14114 0.00005 0.00046 0.00017 0.00064 -3.14051 D29 0.00034 0.00003 0.00029 0.00015 0.00044 0.00078 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.024202 0.001800 NO RMS Displacement 0.008427 0.001200 NO Predicted change in Energy=-2.889388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929169 3.913601 0.831198 2 1 0 -1.710263 4.086481 1.547048 3 1 0 -0.056291 4.533752 0.919965 4 6 0 -1.033415 2.993698 -0.104083 5 1 0 -1.916651 2.379693 -0.148231 6 6 0 0.032092 2.670267 -1.122640 7 1 0 -0.391649 2.725028 -2.121225 8 1 0 0.833151 3.397566 -1.059714 9 6 0 0.599444 1.252848 -0.894005 10 1 0 1.021307 1.205459 0.106275 11 1 0 -0.217324 0.534808 -0.916867 12 6 0 1.651802 0.812290 -1.887916 13 1 0 2.037736 -0.178010 -1.714846 14 6 0 2.119273 1.508194 -2.902901 15 1 0 1.781221 2.499803 -3.133063 16 1 0 2.871721 1.105006 -3.553641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073516 0.000000 3 H 1.074422 1.824529 0.000000 4 C 1.315994 2.092494 2.091701 0.000000 5 H 2.070573 2.414475 3.040057 1.076595 0.000000 6 C 2.507466 3.488366 2.766338 1.509096 2.198068 7 H 3.227761 4.128986 3.554263 2.133755 2.517458 8 H 2.635832 3.706584 2.449725 2.135511 3.070549 9 C 3.520311 4.395789 3.805891 2.514113 2.855992 10 H 3.415246 4.223457 3.591774 2.732019 3.174145 11 H 3.870232 4.573196 4.403571 2.715283 2.623378 12 C 4.865503 5.815736 4.964983 3.892427 4.268151 13 H 5.659165 6.547773 5.790326 4.699601 4.963195 14 C 5.387252 6.412095 5.338669 4.469848 4.963507 15 H 5.006037 6.050739 4.892896 4.164232 4.753725 16 H 6.446843 7.476684 6.351591 5.542264 6.012500 6 7 8 9 10 6 C 0.000000 7 H 1.086153 0.000000 8 H 1.083798 1.754779 0.000000 9 C 1.543774 2.157695 2.163768 0.000000 10 H 2.152774 3.044222 2.490033 1.086634 0.000000 11 H 2.159799 2.505579 3.052750 1.087757 1.740919 12 C 2.580927 2.808681 2.835447 1.513078 2.128121 13 H 3.533552 3.807188 3.829486 2.188565 2.502717 14 C 2.979273 2.897660 2.936184 2.531945 3.217501 15 H 2.670264 2.407469 2.450223 2.822211 3.570168 16 H 4.052567 3.914827 3.953641 3.501252 4.102329 11 12 13 14 15 11 H 0.000000 12 C 2.124515 0.000000 13 H 2.496032 1.076843 0.000000 14 C 3.217374 1.316437 2.064317 0.000000 15 H 3.573081 2.101153 3.041023 1.072634 0.000000 16 H 4.101208 2.085313 2.392244 1.073406 1.819763 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 -2.811952 -0.248257 -0.401408 2 1 0 -3.809289 0.130431 -0.281616 3 1 0 -2.655453 -0.926765 -1.219649 4 6 0 -1.834069 0.098082 0.408304 5 1 0 -2.027155 0.795408 1.205493 6 6 0 -0.403070 -0.364943 0.284928 7 1 0 -0.079741 -0.799817 1.226242 8 1 0 -0.329249 -1.130174 -0.479002 9 6 0 0.527868 0.814147 -0.070516 10 1 0 0.198591 1.244045 -1.012608 11 1 0 0.415398 1.594571 0.678819 12 6 0 1.995946 0.464964 -0.181075 13 1 0 2.631914 1.297594 -0.429800 14 6 0 2.540140 -0.721351 -0.009273 15 1 0 1.967248 -1.593662 0.238542 16 1 0 3.598563 -0.867478 -0.112180 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5558633 1.5417061 1.4532151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3842708597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690935696 A.U. after 10 cycles Convg = 0.2817D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378504 0.000472858 -0.000405178 2 1 0.000019905 -0.000141288 -0.000187990 3 1 0.000005652 0.000396815 -0.000148622 4 6 0.000179615 -0.002262594 0.002007841 5 1 -0.000822227 0.000556315 -0.000837768 6 6 0.000124899 0.000880932 -0.000605805 7 1 0.000104716 0.000001193 0.000171502 8 1 0.000175611 -0.000041017 -0.000169052 9 6 -0.000103628 -0.000118642 0.000255813 10 1 -0.000002929 0.000065965 -0.000035930 11 1 -0.000060202 0.000070855 -0.000031554 12 6 0.000057121 0.000111849 -0.000025523 13 1 -0.000026644 -0.000001020 0.000007514 14 6 -0.000009489 -0.000006893 -0.000016179 15 1 -0.000014564 0.000021846 0.000041934 16 1 -0.000006340 -0.000007175 -0.000021001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262594 RMS 0.000520876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000931509 RMS 0.000238830 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 DE= 1.39D-05 DEPred=-2.89D-05 R=-4.80D-01 Trust test=-4.80D-01 RLast= 6.43D-02 DXMaxT set to 1.78D-01 ITU= -1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00217 0.00234 0.00643 0.01715 0.02323 Eigenvalues --- 0.03197 0.03199 0.03600 0.03779 0.04349 Eigenvalues --- 0.04982 0.05307 0.05326 0.08979 0.09867 Eigenvalues --- 0.12577 0.13117 0.13625 0.14443 0.15997 Eigenvalues --- 0.16004 0.16032 0.16119 0.19068 0.21975 Eigenvalues --- 0.22589 0.23454 0.28021 0.30359 0.33589 Eigenvalues --- 0.34735 0.35140 0.35393 0.35875 0.35950 Eigenvalues --- 0.36364 0.36692 0.36803 0.36998 0.37889 Eigenvalues --- 0.62962 0.73243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.46963138D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24583 0.43929 0.08197 0.23291 Iteration 1 RMS(Cart)= 0.00775447 RMS(Int)= 0.00004837 Iteration 2 RMS(Cart)= 0.00006869 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02865 -0.00016 0.00013 -0.00034 -0.00021 2.02844 R2 2.03036 0.00022 -0.00006 0.00037 0.00031 2.03067 R3 2.48687 0.00001 -0.00102 0.00111 0.00009 2.48696 R4 2.03447 0.00039 0.00085 -0.00028 0.00056 2.03503 R5 2.85178 0.00025 0.00086 0.00037 0.00123 2.85300 R6 2.05253 -0.00020 0.00005 -0.00047 -0.00042 2.05211 R7 2.04808 0.00009 -0.00027 0.00046 0.00019 2.04827 R8 2.91731 -0.00016 -0.00045 0.00012 -0.00034 2.91697 R9 2.05344 -0.00004 -0.00003 -0.00010 -0.00012 2.05332 R10 2.05556 0.00000 -0.00001 -0.00001 -0.00002 2.05554 R11 2.85930 -0.00003 0.00000 0.00022 0.00022 2.85953 R12 2.03494 -0.00001 -0.00005 0.00004 -0.00001 2.03493 R13 2.48771 -0.00001 -0.00003 0.00004 0.00001 2.48772 R14 2.02698 0.00002 0.00005 -0.00005 0.00001 2.02699 R15 2.02844 0.00001 0.00000 0.00001 0.00002 2.02846 A1 2.02982 0.00007 0.00039 -0.00015 0.00035 2.03017 A2 2.12804 -0.00028 -0.00298 0.00188 -0.00099 2.12705 A3 2.12532 0.00020 0.00227 -0.00173 0.00064 2.12596 A4 2.08610 0.00054 0.00318 -0.00037 0.00281 2.08890 A5 2.18165 -0.00093 -0.00357 -0.00028 -0.00385 2.17780 A6 2.01456 0.00042 0.00100 0.00082 0.00182 2.01638 A7 1.91163 0.00008 -0.00176 0.00104 -0.00073 1.91090 A8 1.91649 0.00028 0.00212 -0.00094 0.00118 1.91767 A9 1.93510 -0.00036 0.00104 -0.00112 -0.00007 1.93504 A10 1.88378 -0.00008 -0.00103 0.00094 -0.00009 1.88369 A11 1.90268 0.00010 -0.00026 0.00018 -0.00008 1.90260 A12 1.91336 -0.00001 -0.00021 -0.00003 -0.00022 1.91314 A13 1.89552 0.00004 0.00054 -0.00059 -0.00006 1.89547 A14 1.90394 -0.00001 -0.00015 -0.00036 -0.00051 1.90343 A15 2.01048 -0.00024 -0.00115 0.00051 -0.00064 2.00985 A16 1.85675 0.00001 0.00042 0.00021 0.00063 1.85738 A17 1.89860 0.00009 0.00027 -0.00002 0.00025 1.89885 A18 1.89255 0.00013 0.00019 0.00024 0.00043 1.89298 A19 1.99485 0.00002 0.00002 0.00016 0.00019 1.99504 A20 2.21370 -0.00009 -0.00045 0.00016 -0.00029 2.21341 A21 2.07464 0.00007 0.00042 -0.00032 0.00010 2.07474 A22 2.14387 -0.00006 -0.00032 0.00005 -0.00026 2.14361 A23 2.11505 0.00003 0.00021 -0.00004 0.00017 2.11522 A24 2.02426 0.00002 0.00010 -0.00001 0.00009 2.02435 D1 -0.02052 0.00038 0.01700 0.00054 0.01753 -0.00299 D2 -3.11490 -0.00040 -0.00964 -0.00382 -0.01346 -3.12836 D3 3.12133 0.00070 0.02156 -0.00138 0.02017 3.14150 D4 0.02695 -0.00008 -0.00508 -0.00574 -0.01082 0.01613 D5 -2.20481 0.00032 0.01706 0.00279 0.01986 -2.18495 D6 -0.13908 0.00044 0.01600 0.00400 0.02001 -0.11907 D7 1.97792 0.00037 0.01787 0.00261 0.02048 1.99840 D8 0.98228 -0.00043 -0.00862 -0.00138 -0.01001 0.97227 D9 3.04800 -0.00032 -0.00968 -0.00018 -0.00985 3.03815 D10 -1.11819 -0.00039 -0.00781 -0.00156 -0.00939 -1.12757 D11 -1.03574 -0.00007 -0.00093 0.00056 -0.00037 -1.03611 D12 0.98114 -0.00004 -0.00022 0.00030 0.00008 0.98121 D13 3.11358 -0.00005 -0.00089 0.00069 -0.00020 3.11338 D14 -3.14151 -0.00001 0.00077 -0.00014 0.00063 -3.14088 D15 -1.12463 0.00002 0.00148 -0.00041 0.00107 -1.12356 D16 1.00781 0.00001 0.00080 -0.00001 0.00079 1.00861 D17 1.08310 0.00004 0.00228 -0.00136 0.00092 1.08402 D18 3.09997 0.00007 0.00299 -0.00163 0.00136 3.10134 D19 -1.05077 0.00005 0.00231 -0.00123 0.00108 -1.04969 D20 3.14122 0.00003 0.00028 0.00070 0.00098 -3.14099 D21 0.00235 0.00001 -0.00039 0.00058 0.00020 0.00254 D22 1.00901 0.00007 0.00017 0.00114 0.00131 1.01031 D23 -2.12987 0.00005 -0.00049 0.00102 0.00052 -2.12934 D24 -1.00342 -0.00005 -0.00057 0.00077 0.00020 -1.00322 D25 2.14089 -0.00007 -0.00124 0.00065 -0.00058 2.14031 D26 -0.00174 0.00003 0.00054 0.00048 0.00101 -0.00073 D27 3.13954 0.00003 0.00056 0.00032 0.00089 3.14043 D28 -3.14051 0.00001 -0.00015 0.00035 0.00020 -3.14031 D29 0.00078 0.00001 -0.00012 0.00020 0.00007 0.00085 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.022909 0.001800 NO RMS Displacement 0.007768 0.001200 NO Predicted change in Energy=-3.565928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929975 3.918272 0.827896 2 1 0 -1.713278 4.098604 1.539312 3 1 0 -0.059222 4.542666 0.909478 4 6 0 -1.031107 2.986170 -0.095644 5 1 0 -1.919539 2.379681 -0.146218 6 6 0 0.034209 2.666081 -1.116416 7 1 0 -0.390701 2.724758 -2.114040 8 1 0 0.836229 3.392349 -1.052129 9 6 0 0.600622 1.247530 -0.893760 10 1 0 1.023154 1.195993 0.105960 11 1 0 -0.216988 0.530557 -0.919349 12 6 0 1.652079 0.810979 -1.890568 13 1 0 2.037256 -0.180540 -1.722921 14 6 0 2.118855 1.511571 -2.902652 15 1 0 1.781365 2.504699 -3.127035 16 1 0 2.870026 1.111113 -3.556560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073405 0.000000 3 H 1.074586 1.824770 0.000000 4 C 1.316042 2.091878 2.092250 0.000000 5 H 2.072534 2.416248 3.042002 1.076893 0.000000 6 C 2.505589 3.486937 2.763068 1.509745 2.200100 7 H 3.220292 4.121123 3.543491 2.133631 2.515701 8 H 2.632596 3.703290 2.443965 2.137005 3.072528 9 C 3.526994 4.404839 3.813789 2.514438 2.862132 10 H 3.427347 4.238835 3.607964 2.732282 3.181848 11 H 3.877864 4.584198 4.412088 2.715016 2.629767 12 C 4.869529 5.822215 4.969335 3.892646 4.273177 13 H 5.666691 6.558945 5.799433 4.700099 4.969604 14 C 5.385588 6.411633 5.335156 4.469451 4.965901 15 H 4.999103 6.043829 4.882059 4.163069 4.753693 16 H 6.445432 7.476610 6.348350 5.541896 6.014951 6 7 8 9 10 6 C 0.000000 7 H 1.085931 0.000000 8 H 1.083898 1.754620 0.000000 9 C 1.543596 2.157315 2.163525 0.000000 10 H 2.152527 3.043766 2.489998 1.086568 0.000000 11 H 2.159259 2.504393 3.052335 1.087746 1.741269 12 C 2.580352 2.808103 2.834089 1.513197 2.128357 13 H 3.533172 3.806404 3.828573 2.188792 2.503608 14 C 2.978134 2.896826 2.933750 2.531876 3.217436 15 H 2.668555 2.406752 2.446720 2.821727 3.569292 16 H 4.051430 3.913701 3.951271 3.501329 4.102705 11 12 13 14 15 11 H 0.000000 12 C 2.124927 0.000000 13 H 2.496598 1.076837 0.000000 14 C 3.217458 1.316443 2.064380 0.000000 15 H 3.572748 2.101012 3.040975 1.072637 0.000000 16 H 4.101412 2.085427 2.392510 1.073415 1.819823 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 -2.813220 -0.256801 -0.396530 2 1 0 -3.812878 0.115154 -0.275982 3 1 0 -2.656118 -0.947714 -1.204423 4 6 0 -1.834147 0.110191 0.402658 5 1 0 -2.030009 0.804999 1.201769 6 6 0 -0.403800 -0.358037 0.283491 7 1 0 -0.083834 -0.788892 1.227542 8 1 0 -0.330030 -1.127405 -0.476420 9 6 0 0.531161 0.816473 -0.075760 10 1 0 0.204817 1.242853 -1.020392 11 1 0 0.419631 1.600228 0.670216 12 6 0 1.998272 0.461437 -0.182053 13 1 0 2.637970 1.290656 -0.432572 14 6 0 2.537483 -0.726218 -0.003868 15 1 0 1.960359 -1.595181 0.245896 16 1 0 3.595601 -0.876971 -0.103267 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504031 1.5417918 1.4520493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3673397819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970497 A.U. after 9 cycles Convg = 0.7217D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036708 0.000039220 -0.000012238 2 1 0.000009712 -0.000037048 -0.000030015 3 1 0.000020223 0.000016513 0.000013573 4 6 -0.000079339 -0.000008136 0.000019441 5 1 -0.000030605 -0.000029524 -0.000007488 6 6 0.000039849 0.000083626 -0.000029667 7 1 0.000000287 0.000013012 0.000032447 8 1 -0.000016889 -0.000029262 -0.000017098 9 6 0.000049206 -0.000060969 0.000020573 10 1 0.000004732 0.000003565 -0.000000008 11 1 0.000011297 0.000005063 -0.000012197 12 6 -0.000026484 -0.000011274 0.000008774 13 1 -0.000008777 -0.000002294 0.000001092 14 6 -0.000002383 0.000007479 0.000009338 15 1 -0.000010376 0.000008653 0.000000713 16 1 0.000002839 0.000001375 0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083626 RMS 0.000027091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058439 RMS 0.000020194 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 10 DE= -3.48D-05 DEPred=-3.57D-05 R= 9.76D-01 SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.0000D-01 1.5170D-01 Trust test= 9.76D-01 RLast= 5.06D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00223 0.00234 0.00641 0.01716 0.02405 Eigenvalues --- 0.03197 0.03201 0.03587 0.03793 0.04488 Eigenvalues --- 0.05273 0.05290 0.05318 0.08938 0.09822 Eigenvalues --- 0.12814 0.13154 0.13484 0.15553 0.15997 Eigenvalues --- 0.16006 0.16036 0.16118 0.20176 0.21934 Eigenvalues --- 0.22515 0.23416 0.28197 0.30342 0.33827 Eigenvalues --- 0.35032 0.35140 0.35393 0.35926 0.36016 Eigenvalues --- 0.36364 0.36691 0.36803 0.37027 0.37733 Eigenvalues --- 0.62967 0.74832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.82682480D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94488 0.00482 0.01857 0.00789 0.02384 Iteration 1 RMS(Cart)= 0.00034392 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02844 -0.00003 0.00002 -0.00010 -0.00008 2.02836 R2 2.03067 0.00003 -0.00001 0.00006 0.00006 2.03073 R3 2.48696 0.00000 -0.00005 0.00007 0.00002 2.48698 R4 2.03503 0.00004 0.00006 0.00003 0.00009 2.03513 R5 2.85300 0.00002 0.00004 0.00007 0.00011 2.85312 R6 2.05211 -0.00003 0.00001 -0.00008 -0.00008 2.05204 R7 2.04827 -0.00003 -0.00003 -0.00007 -0.00010 2.04817 R8 2.91697 0.00006 -0.00003 0.00023 0.00019 2.91717 R9 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R10 2.05554 -0.00001 0.00000 -0.00003 -0.00003 2.05551 R11 2.85953 -0.00005 0.00002 -0.00014 -0.00013 2.85940 R12 2.03493 0.00000 0.00000 0.00000 0.00000 2.03492 R13 2.48772 0.00000 0.00000 0.00000 0.00000 2.48771 R14 2.02699 0.00001 0.00000 0.00003 0.00003 2.02702 R15 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 A1 2.03017 0.00002 -0.00001 0.00011 0.00010 2.03027 A2 2.12705 -0.00005 -0.00023 -0.00008 -0.00030 2.12675 A3 2.12596 0.00004 0.00021 -0.00002 0.00020 2.12616 A4 2.08890 0.00004 0.00005 0.00013 0.00019 2.08909 A5 2.17780 -0.00006 -0.00006 -0.00018 -0.00024 2.17756 A6 2.01638 0.00002 0.00000 0.00005 0.00005 2.01643 A7 1.91090 -0.00002 -0.00016 -0.00002 -0.00018 1.91072 A8 1.91767 0.00002 0.00020 -0.00004 0.00015 1.91782 A9 1.93504 0.00000 0.00011 -0.00007 0.00004 1.93508 A10 1.88369 0.00000 -0.00008 0.00001 -0.00007 1.88362 A11 1.90260 0.00002 -0.00004 0.00012 0.00008 1.90268 A12 1.91314 -0.00001 -0.00002 0.00000 -0.00003 1.91312 A13 1.89547 0.00001 0.00002 0.00008 0.00010 1.89557 A14 1.90343 0.00001 -0.00002 0.00000 -0.00001 1.90341 A15 2.00985 -0.00003 -0.00001 -0.00013 -0.00015 2.00970 A16 1.85738 0.00000 0.00000 0.00011 0.00011 1.85749 A17 1.89885 0.00001 0.00000 0.00008 0.00008 1.89893 A18 1.89298 0.00000 0.00001 -0.00012 -0.00012 1.89286 A19 1.99504 0.00001 -0.00001 0.00006 0.00005 1.99508 A20 2.21341 -0.00004 0.00000 -0.00017 -0.00016 2.21324 A21 2.07474 0.00003 0.00001 0.00011 0.00012 2.07486 A22 2.14361 -0.00001 -0.00001 -0.00004 -0.00005 2.14357 A23 2.11522 0.00000 0.00001 0.00001 0.00002 2.11525 A24 2.02435 0.00000 0.00000 0.00003 0.00003 2.02437 D1 -0.00299 0.00001 0.00016 -0.00005 0.00010 -0.00289 D2 -3.12836 0.00001 0.00011 0.00005 0.00016 -3.12820 D3 3.14150 -0.00001 0.00009 -0.00025 -0.00016 3.14134 D4 0.01613 0.00000 0.00003 -0.00014 -0.00011 0.01603 D5 -2.18495 0.00000 0.00029 -0.00030 -0.00002 -2.18496 D6 -0.11907 0.00000 0.00020 -0.00032 -0.00012 -0.11918 D7 1.99840 0.00000 0.00038 -0.00040 -0.00002 1.99837 D8 0.97227 0.00001 0.00024 -0.00020 0.00003 0.97230 D9 3.03815 0.00000 0.00015 -0.00022 -0.00007 3.03808 D10 -1.12757 0.00000 0.00033 -0.00030 0.00003 -1.12754 D11 -1.03611 -0.00001 -0.00006 -0.00042 -0.00048 -1.03659 D12 0.98121 0.00000 -0.00005 -0.00024 -0.00030 0.98092 D13 3.11338 -0.00001 -0.00007 -0.00050 -0.00057 3.11281 D14 -3.14088 0.00000 0.00011 -0.00044 -0.00033 -3.14121 D15 -1.12356 0.00001 0.00011 -0.00026 -0.00015 -1.12371 D16 1.00861 0.00000 0.00009 -0.00051 -0.00042 1.00819 D17 1.08402 0.00000 0.00024 -0.00052 -0.00028 1.08374 D18 3.10134 0.00001 0.00024 -0.00034 -0.00010 3.10124 D19 -1.04969 0.00000 0.00023 -0.00060 -0.00037 -1.05005 D20 -3.14099 0.00001 0.00000 0.00047 0.00047 -3.14052 D21 0.00254 0.00001 -0.00002 0.00059 0.00057 0.00311 D22 1.01031 0.00000 -0.00002 0.00039 0.00037 1.01069 D23 -2.12934 0.00001 -0.00005 0.00052 0.00047 -2.12887 D24 -1.00322 0.00000 -0.00002 0.00028 0.00026 -1.00296 D25 2.14031 0.00000 -0.00005 0.00041 0.00036 2.14067 D26 -0.00073 0.00000 0.00002 -0.00016 -0.00015 -0.00087 D27 3.14043 0.00000 0.00002 -0.00019 -0.00016 3.14027 D28 -3.14031 0.00000 -0.00001 -0.00003 -0.00004 -3.14035 D29 0.00085 0.00000 -0.00001 -0.00005 -0.00006 0.00079 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-7.014952D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5436 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3199 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8712 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 121.8088 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6853 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7788 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 115.53 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4864 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8744 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8693 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9273 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0111 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6151 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6023 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0584 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1556 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.42 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7959 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4598 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3071 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8189 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8738 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8199 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1935 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9866 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1715 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2418 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9946 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.9244 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.1882 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.822 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.4996 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.707 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.0732 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.6052 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -59.3646 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 56.2194 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3833 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.959 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.375 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.7889 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.1095 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.6935 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -60.1426 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9653 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.1456 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.8867 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.0024 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.4801 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.6308 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0418 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.9334 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9264 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929975 3.918272 0.827896 2 1 0 -1.713278 4.098604 1.539312 3 1 0 -0.059222 4.542666 0.909478 4 6 0 -1.031107 2.986170 -0.095644 5 1 0 -1.919539 2.379681 -0.146218 6 6 0 0.034209 2.666081 -1.116416 7 1 0 -0.390701 2.724758 -2.114040 8 1 0 0.836229 3.392349 -1.052129 9 6 0 0.600622 1.247530 -0.893760 10 1 0 1.023154 1.195993 0.105960 11 1 0 -0.216988 0.530557 -0.919349 12 6 0 1.652079 0.810979 -1.890568 13 1 0 2.037256 -0.180540 -1.722921 14 6 0 2.118855 1.511571 -2.902652 15 1 0 1.781365 2.504699 -3.127035 16 1 0 2.870026 1.111113 -3.556560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073405 0.000000 3 H 1.074586 1.824770 0.000000 4 C 1.316042 2.091878 2.092250 0.000000 5 H 2.072534 2.416248 3.042002 1.076893 0.000000 6 C 2.505589 3.486937 2.763068 1.509745 2.200100 7 H 3.220292 4.121123 3.543491 2.133631 2.515701 8 H 2.632596 3.703290 2.443965 2.137005 3.072528 9 C 3.526994 4.404839 3.813789 2.514438 2.862132 10 H 3.427347 4.238835 3.607964 2.732282 3.181848 11 H 3.877864 4.584198 4.412088 2.715016 2.629767 12 C 4.869529 5.822215 4.969335 3.892646 4.273177 13 H 5.666691 6.558945 5.799433 4.700099 4.969604 14 C 5.385588 6.411633 5.335156 4.469451 4.965901 15 H 4.999103 6.043829 4.882059 4.163069 4.753693 16 H 6.445432 7.476610 6.348350 5.541896 6.014951 6 7 8 9 10 6 C 0.000000 7 H 1.085931 0.000000 8 H 1.083898 1.754620 0.000000 9 C 1.543596 2.157315 2.163525 0.000000 10 H 2.152527 3.043766 2.489998 1.086568 0.000000 11 H 2.159259 2.504393 3.052335 1.087746 1.741269 12 C 2.580352 2.808103 2.834089 1.513197 2.128357 13 H 3.533172 3.806404 3.828573 2.188792 2.503608 14 C 2.978134 2.896826 2.933750 2.531876 3.217436 15 H 2.668555 2.406752 2.446720 2.821727 3.569292 16 H 4.051430 3.913701 3.951271 3.501329 4.102705 11 12 13 14 15 11 H 0.000000 12 C 2.124927 0.000000 13 H 2.496598 1.076837 0.000000 14 C 3.217458 1.316443 2.064380 0.000000 15 H 3.572748 2.101012 3.040975 1.072637 0.000000 16 H 4.101412 2.085427 2.392510 1.073415 1.819823 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 -2.813220 -0.256801 -0.396530 2 1 0 -3.812878 0.115154 -0.275982 3 1 0 -2.656118 -0.947714 -1.204423 4 6 0 -1.834147 0.110191 0.402658 5 1 0 -2.030009 0.804999 1.201769 6 6 0 -0.403800 -0.358037 0.283491 7 1 0 -0.083834 -0.788892 1.227542 8 1 0 -0.330030 -1.127405 -0.476420 9 6 0 0.531161 0.816473 -0.075760 10 1 0 0.204817 1.242853 -1.020392 11 1 0 0.419631 1.600228 0.670216 12 6 0 1.998272 0.461437 -0.182053 13 1 0 2.637970 1.290656 -0.432572 14 6 0 2.537483 -0.726218 -0.003868 15 1 0 1.960359 -1.595181 0.245896 16 1 0 3.595601 -0.876971 -0.103267 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504031 1.5417918 1.4520493 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17387 -11.17283 -11.16971 -11.16688 -11.15760 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97382 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74047 -0.65816 -0.64112 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50649 -0.50326 -0.48490 Alpha occ. eigenvalues -- -0.46505 -0.36354 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19465 0.27719 0.29556 0.30169 Alpha virt. eigenvalues -- 0.31640 0.33333 0.34890 0.37017 0.37760 Alpha virt. eigenvalues -- 0.38551 0.40314 0.42087 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60229 0.61153 0.87162 0.89729 0.92710 Alpha virt. eigenvalues -- 0.96659 0.97530 0.99314 1.03593 1.07128 Alpha virt. eigenvalues -- 1.07806 1.09915 1.11735 1.12617 1.13442 Alpha virt. eigenvalues -- 1.17593 1.20393 1.29480 1.33211 1.33786 Alpha virt. eigenvalues -- 1.36368 1.39251 1.39777 1.40971 1.43598 Alpha virt. eigenvalues -- 1.44921 1.49753 1.62177 1.63091 1.67513 Alpha virt. eigenvalues -- 1.73422 1.76176 1.99736 2.08578 2.22881 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195951 0.395941 0.399757 0.545371 -0.041058 -0.080840 2 H 0.395941 0.466361 -0.021597 -0.051198 -0.002104 0.002641 3 H 0.399757 -0.021597 0.468438 -0.054719 0.002310 -0.001940 4 C 0.545371 -0.051198 -0.054719 5.262786 0.398005 0.281977 5 H -0.041058 -0.002104 0.002310 0.398005 0.459732 -0.040237 6 C -0.080840 0.002641 -0.001940 0.281977 -0.040237 5.442618 7 H 0.001042 -0.000061 0.000060 -0.046789 -0.000628 0.385768 8 H 0.001750 0.000056 0.002217 -0.048455 0.002181 0.391869 9 C 0.000864 -0.000070 0.000070 -0.087270 -0.000212 0.243030 10 H 0.000936 -0.000011 0.000070 0.000274 0.000202 -0.043935 11 H 0.000220 0.000000 0.000004 -0.000278 0.001523 -0.044989 12 C -0.000027 0.000001 -0.000002 0.003911 -0.000039 -0.065697 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000020 0.000000 -0.004987 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000927 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001042 0.001750 0.000864 0.000936 0.000220 -0.000027 2 H -0.000061 0.000056 -0.000070 -0.000011 0.000000 0.000001 3 H 0.000060 0.002217 0.000070 0.000070 0.000004 -0.000002 4 C -0.046789 -0.048455 -0.087270 0.000274 -0.000278 0.003911 5 H -0.000628 0.002181 -0.000212 0.000202 0.001523 -0.000039 6 C 0.385768 0.391869 0.243030 -0.043935 -0.044989 -0.065697 7 H 0.505922 -0.024277 -0.049097 0.003379 -0.001967 0.000397 8 H -0.024277 0.492998 -0.042670 -0.002018 0.003088 -0.000167 9 C -0.049097 -0.042670 5.454898 0.381417 0.384053 0.270248 10 H 0.003379 -0.002018 0.381417 0.503699 -0.027962 -0.046845 11 H -0.001967 0.003088 0.384053 -0.027962 0.515688 -0.048974 12 C 0.000397 -0.000167 0.270248 -0.046845 -0.048974 5.243140 13 H -0.000012 -0.000008 -0.041554 -0.000708 -0.000775 0.403693 14 C 0.000793 0.000927 -0.070829 0.000895 0.001080 0.546099 15 H 0.000508 0.000385 -0.002889 0.000057 0.000055 -0.051090 16 H -0.000017 -0.000016 0.002538 -0.000050 -0.000052 -0.051182 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000020 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004987 0.000927 0.000052 7 H -0.000012 0.000793 0.000508 -0.000017 8 H -0.000008 0.000927 0.000385 -0.000016 9 C -0.041554 -0.070829 -0.002889 0.002538 10 H -0.000708 0.000895 0.000057 -0.000050 11 H -0.000775 0.001080 0.000055 -0.000052 12 C 0.403693 0.546099 -0.051090 -0.051182 13 H 0.461680 -0.044323 0.002227 -0.002688 14 C -0.044323 5.208895 0.398950 0.397243 15 H 0.002227 0.398950 0.464371 -0.022205 16 H -0.002688 0.397243 -0.022205 0.465277 Mulliken atomic charges: 1 1 C -0.419907 2 H 0.210043 3 H 0.205334 4 C -0.203591 5 H 0.220324 6 C -0.468509 7 H 0.224977 8 H 0.222140 9 C -0.442527 10 H 0.230598 11 H 0.219285 12 C -0.203467 13 H 0.220254 14 C -0.434725 15 H 0.208671 16 H 0.211100 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004530 4 C 0.016733 6 C -0.021392 9 C 0.007356 12 C 0.016787 14 C -0.014955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= 0.2907 Z= 0.0436 Tot= 0.2953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4126 YY= -38.1432 ZZ= -40.2035 XY= -0.2809 XZ= -0.0054 YZ= 0.8453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5072 YY= 0.7766 ZZ= -1.2838 XY= -0.2809 XZ= -0.0054 YZ= 0.8453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5865 YYY= 0.0926 ZZZ= 0.7331 XYY= 4.5094 XXY= 2.5029 XXZ= -3.7658 XZZ= -4.2677 YZZ= 0.6306 YYZ= -0.0361 XYZ= -5.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0535 YYYY= -142.4166 ZZZZ= -81.5545 XXXY= -13.2943 XXXZ= 0.6150 YYYX= -0.3574 YYYZ= 1.4616 ZZZX= 1.0814 ZZZY= 1.8003 XXYY= -182.6368 XXZZ= -185.1337 YYZZ= -35.7160 XXYZ= 5.6709 YYXZ= 0.7684 ZZXY= 1.9144 N-N= 2.153673397819D+02 E-N=-9.689019523451D+02 KE= 2.312797851060D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt rhf/ 3-21g geom=connectivity||react_anti_4||0,1|C,-0.9299745495,3.918271879 7,0.8278956262|H,-1.713278469,4.0986044953,1.5393124062|H,-0.059222037 5,4.5426664559,0.9094775027|C,-1.0311066486,2.9861695002,-0.0956438442 |H,-1.9195393291,2.3796812812,-0.1462179527|C,0.0342090228,2.666081212 4,-1.1164158411|H,-0.3907008293,2.724758296,-2.1140404337|H,0.83622906 95,3.392349103,-1.0521291807|C,0.6006220699,1.2475297644,-0.8937602063 |H,1.0231544205,1.1959930562,0.1059597229|H,-0.2169878255,0.5305567747 ,-0.9193491959|C,1.6520793858,0.81097936,-1.8905676797|H,2.0372564048, -0.1805404661,-1.7229209736|C,2.1188547597,1.5115706621,-2.9026520266| H,1.7813653621,2.5046990748,-3.1270347724|H,2.8700255233,1.1111125203, -3.5565601911||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6909705|RMSD =7.217e-009|RMSF=2.709e-005|Dipole=-0.0329721,-0.1049245,0.0374794|Qua drupole=-0.0989567,0.4676912,-0.3687346,0.3945379,-0.8906504,0.0249987 |PG=C01 [X(C6H10)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 14:03:55 2012.