Entering Link 1 = C:\G09W\l1.exe PID= 1696. 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 09-Feb-2011 ****************************************** %chk=F:\Computational Lab\Mod 3\15hexadiene_react_gauche_2.chk -------------------------------- # opt hf/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=9,16=1,25=1,30=1,71=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=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ---------------------------- 1,5-hexadiene React_Gauche_2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27119 1.64445 -0.04877 H -0.06207 1.32 -1.05439 C -0.92694 2.77078 0.13222 H -1.25164 3.36479 -0.701 H -1.18164 3.14009 1.10577 C 0.27119 0.7203 1.02195 H 0.03662 1.16758 1.98522 H 1.35556 0.69762 0.95784 C -0.27119 -0.7203 1.02195 H -0.01375 -1.17619 0.06861 H 0.24582 -1.30053 1.78125 C -1.76628 -0.87736 1.20817 H -2.1337 -0.49332 2.14507 C -2.61592 -1.43692 0.37367 H -2.31778 -1.82259 -0.58102 H -3.65951 -1.51579 0.61289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5148 estimate D2E/DX2 ! ! R4 R(3,4) 1.0736 estimate D2E/DX2 ! ! R5 R(3,5) 1.0719 estimate D2E/DX2 ! ! R6 R(6,7) 1.0876 estimate D2E/DX2 ! ! R7 R(6,8) 1.0865 estimate D2E/DX2 ! ! R8 R(6,9) 1.5393 estimate D2E/DX2 ! ! R9 R(9,10) 1.0876 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0772 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8811 estimate D2E/DX2 ! ! A2 A(2,1,6) 113.9929 estimate D2E/DX2 ! ! A3 A(3,1,6) 127.1158 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.1712 estimate D2E/DX2 ! ! A5 A(1,3,5) 122.5645 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2567 estimate D2E/DX2 ! ! A7 A(1,6,7) 107.3319 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.1697 estimate D2E/DX2 ! ! A9 A(1,6,9) 116.41 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0268 estimate D2E/DX2 ! ! A11 A(7,6,9) 107.9913 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.3977 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.9913 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3977 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.41 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0268 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.3319 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1697 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9929 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1158 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8811 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.5645 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1712 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2567 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0781 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 178.8864 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.6826 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -2.3528 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 177.7311 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 63.2313 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -61.1877 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -1.0812 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -115.5809 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 120.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.7305 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 175.6976 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -178.539 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.5719 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.7305 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -63.5719 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 51.3952 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 175.6976 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -61.1877 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 177.7311 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -1.0812 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 63.2313 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -115.5809 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.3528 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.6826 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.8864 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0781 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 -0.271187 1.644448 -0.048771 2 1 0 -0.062070 1.320005 -1.054388 3 6 0 -0.926943 2.770777 0.132218 4 1 0 -1.251636 3.364790 -0.701005 5 1 0 -1.181642 3.140092 1.105765 6 6 0 0.271187 0.720301 1.021950 7 1 0 0.036620 1.167577 1.985222 8 1 0 1.355562 0.697624 0.957835 9 6 0 -0.271187 -0.720301 1.021950 10 1 0 -0.013751 -1.176188 0.068606 11 1 0 0.245817 -1.300529 1.781250 12 6 0 -1.766284 -0.877359 1.208171 13 1 0 -2.133704 -0.493316 2.145066 14 6 0 -2.615920 -1.436921 0.373666 15 1 0 -2.317784 -1.822590 -0.581024 16 1 0 -3.659514 -1.515786 0.612893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.315823 2.064166 0.000000 4 H 2.084769 2.391881 1.073563 0.000000 5 H 2.097340 3.038490 1.071942 1.822034 0.000000 6 C 1.514814 2.186752 2.536058 3.504409 2.823672 7 H 2.111701 3.045029 2.632932 3.701778 2.479601 8 H 2.134489 2.538913 3.192090 4.082034 3.524903 9 C 2.595859 2.918520 3.661867 4.540685 3.967189 10 H 2.834790 2.737595 4.051728 4.769186 4.590201 11 H 3.505590 3.873349 4.546450 5.492646 4.713071 12 C 3.189785 3.584958 3.895005 4.680346 4.061060 13 H 3.584958 4.220936 4.020215 4.874745 3.897207 14 C 3.895005 4.020215 4.540448 5.106135 4.852028 15 H 4.061060 3.897207 4.852028 5.297167 5.363235 16 H 4.680346 4.874745 5.106135 5.598591 5.297167 6 7 8 9 10 6 C 0.000000 7 H 1.087645 0.000000 8 H 1.086506 1.736660 0.000000 9 C 1.539320 2.141664 2.158920 0.000000 10 H 2.141664 3.028067 2.485340 1.087645 0.000000 11 H 2.158920 2.485340 2.429437 1.086506 1.736660 12 C 2.595859 2.834790 3.505590 1.514814 2.111701 13 H 2.918520 2.737595 3.873349 2.186752 3.045029 14 C 3.661867 4.051728 4.546450 2.536058 2.632932 15 H 3.967189 4.590201 4.713071 2.823672 2.479601 16 H 4.540685 4.769186 5.492646 3.504409 3.701778 11 12 13 14 15 11 H 0.000000 12 C 2.134489 0.000000 13 H 2.538913 1.077153 0.000000 14 C 3.192090 1.315823 2.064166 0.000000 15 H 3.524903 2.097340 3.038490 1.071942 0.000000 16 H 4.082034 2.084769 2.391881 1.073563 1.822034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550617 1.496831 -0.110263 2 1 0 1.614964 1.358664 -0.201552 3 6 0 -0.066751 2.269242 -0.978381 4 1 0 0.471568 2.759290 -1.767433 5 1 0 -1.125673 2.433913 -0.953331 6 6 0 -0.066751 0.766760 1.064690 7 1 0 -1.126367 1.011728 1.077878 8 1 0 0.344668 1.164794 1.988161 9 6 0 0.066751 -0.766760 1.064690 10 1 0 1.126367 -1.011728 1.077878 11 1 0 -0.344668 -1.164794 1.988161 12 6 0 -0.550617 -1.496831 -0.110263 13 1 0 -1.614964 -1.358664 -0.201552 14 6 0 0.066751 -2.269242 -0.978381 15 1 0 1.125673 -2.433913 -0.953331 16 1 0 -0.471568 -2.759290 -1.767433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8445544 2.0558794 1.6997238 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.7482206609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.688545724 A.U. after 11 cycles Convg = 0.4095D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17144 -11.17124 -11.17006 -11.16981 -11.15619 Alpha occ. eigenvalues -- -11.15619 -1.09584 -1.04884 -0.98061 -0.86867 Alpha occ. eigenvalues -- -0.76073 -0.75127 -0.64684 -0.63700 -0.59823 Alpha occ. eigenvalues -- -0.59797 -0.56009 -0.52512 -0.50499 -0.46520 Alpha occ. eigenvalues -- -0.46078 -0.36449 -0.35869 Alpha virt. eigenvalues -- 0.18945 0.19283 0.28677 0.28991 0.30480 Alpha virt. eigenvalues -- 0.32214 0.33269 0.35706 0.35824 0.37445 Alpha virt. eigenvalues -- 0.38390 0.38898 0.44989 0.49309 0.53832 Alpha virt. eigenvalues -- 0.59619 0.62021 0.84286 0.89883 0.92703 Alpha virt. eigenvalues -- 0.95257 0.95696 1.01405 1.02837 1.05520 Alpha virt. eigenvalues -- 1.07887 1.08947 1.12285 1.12342 1.14512 Alpha virt. eigenvalues -- 1.20047 1.22874 1.27948 1.30275 1.34640 Alpha virt. eigenvalues -- 1.34930 1.36905 1.40096 1.40263 1.44117 Alpha virt. eigenvalues -- 1.45933 1.48251 1.60003 1.63277 1.63365 Alpha virt. eigenvalues -- 1.72532 1.76844 1.97674 2.14753 2.24839 Alpha virt. eigenvalues -- 2.50233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245179 0.397458 0.552851 -0.052224 -0.053296 0.271252 2 H 0.397458 0.471294 -0.043763 -0.002462 0.002423 -0.044166 3 C 0.552851 -0.043763 5.185340 0.396948 0.397923 -0.070364 4 H -0.052224 -0.002462 0.396948 0.466260 -0.021826 0.002512 5 H -0.053296 0.002423 0.397923 -0.021826 0.469280 -0.001578 6 C 0.271252 -0.044166 -0.070364 0.002512 -0.001578 5.442756 7 H -0.055785 0.002736 0.001488 0.000053 0.002481 0.387009 8 H -0.047424 -0.000494 0.000535 -0.000064 0.000056 0.388173 9 C -0.074643 0.000259 0.000609 -0.000056 -0.000002 0.244828 10 H -0.001204 0.001796 0.000053 0.000001 0.000004 -0.046129 11 H 0.003322 -0.000043 -0.000037 0.000000 0.000000 -0.043779 12 C 0.002684 0.000099 0.000559 0.000002 0.000028 -0.074643 13 H 0.000099 0.000013 0.000021 0.000000 0.000018 0.000259 14 C 0.000559 0.000021 -0.000023 0.000002 0.000000 0.000609 15 H 0.000028 0.000018 0.000000 0.000000 0.000000 -0.000002 16 H 0.000002 0.000000 0.000002 0.000000 0.000000 -0.000056 7 8 9 10 11 12 1 C -0.055785 -0.047424 -0.074643 -0.001204 0.003322 0.002684 2 H 0.002736 -0.000494 0.000259 0.001796 -0.000043 0.000099 3 C 0.001488 0.000535 0.000609 0.000053 -0.000037 0.000559 4 H 0.000053 -0.000064 -0.000056 0.000001 0.000000 0.000002 5 H 0.002481 0.000056 -0.000002 0.000004 0.000000 0.000028 6 C 0.387009 0.388173 0.244828 -0.046129 -0.043779 -0.074643 7 H 0.519137 -0.025214 -0.046129 0.003583 -0.001763 -0.001204 8 H -0.025214 0.502066 -0.043779 -0.001763 -0.001106 0.003322 9 C -0.046129 -0.043779 5.442756 0.387009 0.388173 0.271252 10 H 0.003583 -0.001763 0.387009 0.519137 -0.025214 -0.055785 11 H -0.001763 -0.001106 0.388173 -0.025214 0.502066 -0.047424 12 C -0.001204 0.003322 0.271252 -0.055785 -0.047424 5.245179 13 H 0.001796 -0.000043 -0.044166 0.002736 -0.000494 0.397458 14 C 0.000053 -0.000037 -0.070364 0.001488 0.000535 0.552851 15 H 0.000004 0.000000 -0.001578 0.002481 0.000056 -0.053296 16 H 0.000001 0.000000 0.002512 0.000053 -0.000064 -0.052224 13 14 15 16 1 C 0.000099 0.000559 0.000028 0.000002 2 H 0.000013 0.000021 0.000018 0.000000 3 C 0.000021 -0.000023 0.000000 0.000002 4 H 0.000000 0.000002 0.000000 0.000000 5 H 0.000018 0.000000 0.000000 0.000000 6 C 0.000259 0.000609 -0.000002 -0.000056 7 H 0.001796 0.000053 0.000004 0.000001 8 H -0.000043 -0.000037 0.000000 0.000000 9 C -0.044166 -0.070364 -0.001578 0.002512 10 H 0.002736 0.001488 0.002481 0.000053 11 H -0.000494 0.000535 0.000056 -0.000064 12 C 0.397458 0.552851 -0.053296 -0.052224 13 H 0.471294 -0.043763 0.002423 -0.002462 14 C -0.043763 5.185340 0.397923 0.396948 15 H 0.002423 0.397923 0.469280 -0.021826 16 H -0.002462 0.396948 -0.021826 0.466260 Mulliken atomic charges: 1 1 C -0.188859 2 H 0.214811 3 C -0.422142 4 H 0.210854 5 H 0.204489 6 C -0.456682 7 H 0.211753 8 H 0.225774 9 C -0.456682 10 H 0.211753 11 H 0.225774 12 C -0.188859 13 H 0.214811 14 C -0.422142 15 H 0.204489 16 H 0.210854 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025952 3 C -0.006798 6 C -0.019154 9 C -0.019154 12 C 0.025952 14 C -0.006798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 763.4651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3618 Tot= 0.3618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6542 YY= -41.2388 ZZ= -38.3591 XY= -0.6428 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0964 YY= -2.4881 ZZ= 0.3916 XY= -0.6428 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8126 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2121 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.2969 XYZ= -0.5084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.7441 YYYY= -749.3723 ZZZZ= -247.4066 XXXY= -21.3814 XXXZ= 0.0000 YYYX= -28.9494 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.9725 XXZZ= -58.8934 YYZZ= -142.2285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7097 N-N= 2.167482206609D+02 E-N=-9.716845943032D+02 KE= 2.312516302037D+02 Symmetry A KE= 1.167314629518D+02 Symmetry B KE= 1.145201672520D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002191347 -0.011317290 -0.007919558 2 1 -0.000528359 0.000726331 -0.001292516 3 6 -0.000050337 -0.002954669 0.001266888 4 1 -0.000033624 0.000016329 0.000367559 5 1 0.000778034 0.000542858 0.002210830 6 6 -0.008286944 0.017866352 0.019698362 7 1 0.001496682 -0.000163801 0.001386512 8 1 -0.000525038 -0.002726752 -0.002571345 9 6 -0.001428987 -0.014208391 -0.023916209 10 1 0.001751334 -0.001059048 0.000023505 11 1 -0.000399188 0.003074715 0.002170123 12 6 0.002340584 0.009611059 0.009886944 13 1 -0.001520831 0.000045170 0.000402929 14 6 0.002474097 0.002042145 -0.000214694 15 1 0.001527496 -0.001410869 -0.001209961 16 1 0.000213734 -0.000084139 -0.000289370 ------------------------------------------------------------------- Cartesian Forces: Max 0.023916209 RMS 0.006483180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015067290 RMS 0.003978298 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 --- 0.00246 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28579 0.30872 0.30872 Eigenvalues --- 0.35086 0.35086 0.35220 0.35220 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36986 0.36986 Eigenvalues --- 0.62984 0.62984 RFO step: Lambda=-6.57637695D-03 EMin= 2.45822649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07064972 RMS(Int)= 0.00203182 Iteration 2 RMS(Cart)= 0.00363666 RMS(Int)= 0.00095831 Iteration 3 RMS(Cart)= 0.00001659 RMS(Int)= 0.00095830 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095830 ClnCor: largest displacement from symmetrization is 5.11D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 0.00089 0.00000 0.00239 0.00239 2.03792 R2 2.48655 -0.00187 0.00000 -0.00293 -0.00293 2.48361 R3 2.86258 -0.00497 0.00000 -0.01577 -0.01577 2.84681 R4 2.02874 -0.00027 0.00000 -0.00071 -0.00071 2.02803 R5 2.02568 0.00201 0.00000 0.00534 0.00534 2.03102 R6 2.05535 0.00084 0.00000 0.00234 0.00234 2.05769 R7 2.05320 -0.00032 0.00000 -0.00088 -0.00088 2.05232 R8 2.90889 0.00011 0.00000 0.00039 0.00039 2.90929 R9 2.05535 0.00084 0.00000 0.00234 0.00234 2.05769 R10 2.05320 -0.00032 0.00000 -0.00088 -0.00088 2.05232 R11 2.86258 -0.00497 0.00000 -0.01577 -0.01577 2.84681 R12 2.03552 0.00089 0.00000 0.00239 0.00239 2.03792 R13 2.48655 -0.00187 0.00000 -0.00293 -0.00293 2.48361 R14 2.02568 0.00201 0.00000 0.00534 0.00534 2.03102 R15 2.02874 -0.00027 0.00000 -0.00071 -0.00071 2.02803 A1 2.07487 0.00329 0.00000 0.01250 0.01249 2.08735 A2 1.98955 0.00595 0.00000 0.02842 0.02841 2.01796 A3 2.21859 -0.00924 0.00000 -0.04074 -0.04076 2.17783 A4 2.11484 0.00091 0.00000 0.00556 0.00549 2.12033 A5 2.13915 -0.00129 0.00000 -0.00767 -0.00774 2.13141 A6 2.02906 0.00039 0.00000 0.00244 0.00237 2.03144 A7 1.87330 0.00602 0.00000 0.05210 0.05317 1.92647 A8 1.90537 0.00471 0.00000 -0.00577 -0.00943 1.89594 A9 2.03174 -0.01507 0.00000 -0.07356 -0.07471 1.95702 A10 1.85052 -0.00123 0.00000 0.01983 0.01998 1.87050 A11 1.88480 0.00509 0.00000 0.04280 0.04417 1.92898 A12 1.90935 0.00163 0.00000 -0.02482 -0.02734 1.88201 A13 1.88480 0.00509 0.00000 0.04280 0.04417 1.92898 A14 1.90935 0.00163 0.00000 -0.02482 -0.02734 1.88201 A15 2.03174 -0.01507 0.00000 -0.07356 -0.07471 1.95702 A16 1.85052 -0.00123 0.00000 0.01983 0.01998 1.87050 A17 1.87330 0.00602 0.00000 0.05210 0.05317 1.92647 A18 1.90537 0.00471 0.00000 -0.00577 -0.00943 1.89594 A19 1.98955 0.00595 0.00000 0.02842 0.02841 2.01796 A20 2.21859 -0.00924 0.00000 -0.04074 -0.04076 2.17783 A21 2.07487 0.00329 0.00000 0.01250 0.01249 2.08735 A22 2.13915 -0.00129 0.00000 -0.00767 -0.00774 2.13141 A23 2.11484 0.00091 0.00000 0.00556 0.00549 2.12033 A24 2.02906 0.00039 0.00000 0.00244 0.00237 2.03144 D1 -0.00136 -0.00012 0.00000 -0.00521 -0.00519 -0.00656 D2 3.12216 0.00074 0.00000 0.01705 0.01707 3.13923 D3 3.11860 0.00015 0.00000 0.00598 0.00596 3.12456 D4 -0.04106 0.00101 0.00000 0.02824 0.02823 -0.01284 D5 3.10199 0.00121 0.00000 0.01694 0.01734 3.11934 D6 1.10359 -0.00288 0.00000 -0.03071 -0.03033 1.07327 D7 -1.06793 0.00244 0.00000 0.06372 0.06297 -1.00496 D8 -0.01887 0.00097 0.00000 0.00633 0.00671 -0.01216 D9 -2.01727 -0.00311 0.00000 -0.04132 -0.04096 -2.05823 D10 2.09440 0.00221 0.00000 0.05312 0.05234 2.14673 D11 1.05995 -0.00205 0.00000 -0.04734 -0.04644 1.01351 D12 3.06650 0.00010 0.00000 -0.01377 -0.01369 3.05281 D13 -1.04720 -0.00368 0.00000 -0.09875 -0.09678 -1.14398 D14 -3.11609 -0.00041 0.00000 0.00407 0.00390 -3.11220 D15 -1.10954 0.00173 0.00000 0.03763 0.03665 -1.07289 D16 1.05995 -0.00205 0.00000 -0.04734 -0.04644 1.01351 D17 -1.10954 0.00173 0.00000 0.03763 0.03665 -1.07289 D18 0.89702 0.00388 0.00000 0.07120 0.06940 0.96642 D19 3.06650 0.00010 0.00000 -0.01377 -0.01369 3.05281 D20 -1.06793 0.00244 0.00000 0.06372 0.06297 -1.00496 D21 2.09440 0.00221 0.00000 0.05312 0.05234 2.14673 D22 3.10199 0.00121 0.00000 0.01694 0.01734 3.11934 D23 -0.01887 0.00097 0.00000 0.00633 0.00671 -0.01216 D24 1.10359 -0.00288 0.00000 -0.03071 -0.03033 1.07327 D25 -2.01727 -0.00311 0.00000 -0.04132 -0.04096 -2.05823 D26 -0.04106 0.00101 0.00000 0.02824 0.02823 -0.01284 D27 3.11860 0.00015 0.00000 0.00598 0.00596 3.12456 D28 3.12216 0.00074 0.00000 0.01705 0.01707 3.13923 D29 -0.00136 -0.00012 0.00000 -0.00521 -0.00519 -0.00656 Item Value Threshold Converged? Maximum Force 0.015067 0.000450 NO RMS Force 0.003978 0.000300 NO Maximum Displacement 0.218088 0.001800 NO RMS Displacement 0.069216 0.001200 NO Predicted change in Energy=-3.405976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287675 1.581472 -0.044339 2 1 0 -0.079017 1.238813 -1.045356 3 6 0 -0.971313 2.689839 0.133047 4 1 0 -1.324514 3.269645 -0.698099 5 1 0 -1.204013 3.067246 1.112098 6 6 0 0.260592 0.723025 1.065578 7 1 0 0.020726 1.157536 2.034771 8 1 0 1.343293 0.699837 0.983698 9 6 0 -0.249587 -0.727168 0.983100 10 1 0 0.016271 -1.171465 0.025190 11 1 0 0.255268 -1.301681 1.754163 12 6 0 -1.736045 -0.819559 1.209709 13 1 0 -2.090383 -0.422053 2.147483 14 6 0 -2.591905 -1.348320 0.364000 15 1 0 -2.283679 -1.754161 -0.582263 16 1 0 -3.640455 -1.400379 0.586624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078419 0.000000 3 C 1.314270 2.071305 0.000000 4 H 2.086232 2.407515 1.073187 0.000000 5 H 2.093932 3.043582 1.074767 1.825459 0.000000 6 C 1.506467 2.199412 2.501112 3.479711 2.764526 7 H 2.144185 3.082813 2.636029 3.706650 2.449143 8 H 2.119952 2.535847 3.168772 4.068113 3.479925 9 C 2.527231 2.829983 3.594359 4.467260 3.914735 10 H 2.770537 2.639050 3.987057 4.695136 4.542811 11 H 3.441216 3.795150 4.479370 5.422760 4.650728 12 C 3.071703 3.473896 3.749652 4.531079 3.924263 13 H 3.473896 4.122898 3.872227 4.723614 3.746049 14 C 3.749652 3.872227 4.357337 4.905092 4.688616 15 H 3.924263 3.746049 4.688616 5.115862 5.223266 16 H 4.531079 4.723614 4.905092 5.368726 5.115862 6 7 8 9 10 6 C 0.000000 7 H 1.088885 0.000000 8 H 1.086040 1.750264 0.000000 9 C 1.539527 2.175130 2.138601 0.000000 10 H 2.175130 3.076147 2.486262 1.088885 0.000000 11 H 2.138601 2.486262 2.404889 1.086040 1.750264 12 C 2.527231 2.770537 3.441216 1.506467 2.144185 13 H 2.829983 2.639050 3.795150 2.199412 3.082813 14 C 3.594359 3.987057 4.479370 2.501112 2.636029 15 H 3.914735 4.542811 4.650728 2.764526 2.449143 16 H 4.467260 4.695136 5.422760 3.479711 3.706650 11 12 13 14 15 11 H 0.000000 12 C 2.119952 0.000000 13 H 2.535847 1.078419 0.000000 14 C 3.168772 1.314270 2.071305 0.000000 15 H 3.479925 2.093932 3.043582 1.074767 0.000000 16 H 4.068113 2.086232 2.407515 1.073187 1.825459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259780 1.513722 -0.102885 2 1 0 1.333330 1.572197 -0.186894 3 6 0 -0.494858 2.121724 -0.990670 4 1 0 -0.067437 2.683516 -1.799021 5 1 0 -1.568224 2.088372 -0.947117 6 6 0 -0.259780 0.724604 1.070484 7 1 0 -1.348455 0.739824 1.085473 8 1 0 0.080165 1.199769 1.985984 9 6 0 0.259780 -0.724604 1.070484 10 1 0 1.348455 -0.739824 1.085473 11 1 0 -0.080165 -1.199769 1.985984 12 6 0 -0.259780 -1.513722 -0.102885 13 1 0 -1.333330 -1.572197 -0.186894 14 6 0 0.494858 -2.121724 -0.990670 15 1 0 1.568224 -2.088372 -0.947117 16 1 0 0.067437 -2.683516 -1.799021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7343633 2.2042760 1.7971317 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 219.1095549883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691385680 A.U. after 12 cycles Convg = 0.6378D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000301711 0.000434945 0.000045599 2 1 -0.000148788 -0.000237651 0.001395568 3 6 -0.000697022 0.002025560 -0.001067802 4 1 -0.000822716 0.000320765 0.000258464 5 1 0.000189674 -0.000254814 -0.000177870 6 6 0.003951960 0.004124628 -0.001424070 7 1 -0.000860524 -0.001969059 -0.002719179 8 1 0.001322587 0.000685053 0.000681576 9 6 -0.001274380 -0.005132713 0.002586452 10 1 -0.001093512 0.002704736 0.001870900 11 1 0.000723047 -0.001455215 0.000206468 12 6 -0.000064524 -0.000524244 0.000057368 13 1 0.000970505 -0.000071718 -0.001038847 14 6 -0.002194534 -0.000936915 -0.000187471 15 1 0.000123651 0.000136849 0.000313890 16 1 -0.000427135 0.000149792 -0.000801045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132713 RMS 0.001559511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005743306 RMS 0.001236398 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= -2.84D-03 DEPred=-3.41D-03 R= 8.34D-01 SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0721D-01 Trust test= 8.34D-01 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00570 0.00570 0.01663 0.01669 Eigenvalues --- 0.03184 0.03202 0.03202 0.03214 0.04059 Eigenvalues --- 0.04547 0.05406 0.05410 0.09182 0.09237 Eigenvalues --- 0.12776 0.12848 0.15810 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21117 0.21953 Eigenvalues --- 0.22000 0.22262 0.29348 0.30872 0.31374 Eigenvalues --- 0.35086 0.35197 0.35220 0.35792 0.36341 Eigenvalues --- 0.36608 0.36783 0.36799 0.36986 0.37138 Eigenvalues --- 0.62984 0.63409 RFO step: Lambda=-3.71664634D-04 EMin= 2.45978337D-03 Quartic linear search produced a step of -0.13524. Iteration 1 RMS(Cart)= 0.01395731 RMS(Int)= 0.00019268 Iteration 2 RMS(Cart)= 0.00016944 RMS(Int)= 0.00012948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012948 ClnCor: largest displacement from symmetrization is 1.23D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03792 -0.00125 -0.00032 -0.00251 -0.00284 2.03508 R2 2.48361 0.00232 0.00040 0.00263 0.00303 2.48664 R3 2.84681 0.00140 0.00213 0.00086 0.00299 2.84980 R4 2.02803 0.00024 0.00010 0.00044 0.00053 2.02856 R5 2.03102 -0.00029 -0.00072 0.00035 -0.00038 2.03064 R6 2.05769 -0.00302 -0.00032 -0.00699 -0.00731 2.05039 R7 2.05232 0.00125 0.00012 0.00291 0.00303 2.05535 R8 2.90929 0.00574 -0.00005 0.01747 0.01742 2.92670 R9 2.05769 -0.00302 -0.00032 -0.00699 -0.00731 2.05039 R10 2.05232 0.00125 0.00012 0.00291 0.00303 2.05535 R11 2.84681 0.00140 0.00213 0.00086 0.00299 2.84980 R12 2.03792 -0.00125 -0.00032 -0.00251 -0.00284 2.03508 R13 2.48361 0.00232 0.00040 0.00263 0.00303 2.48664 R14 2.03102 -0.00029 -0.00072 0.00035 -0.00038 2.03064 R15 2.02803 0.00024 0.00010 0.00044 0.00053 2.02856 A1 2.08735 -0.00004 -0.00169 0.00329 0.00156 2.08892 A2 2.01796 -0.00132 -0.00384 -0.00049 -0.00436 2.01360 A3 2.17783 0.00136 0.00551 -0.00265 0.00283 2.18066 A4 2.12033 0.00111 -0.00074 0.00707 0.00633 2.12666 A5 2.13141 -0.00077 0.00105 -0.00572 -0.00467 2.12674 A6 2.03144 -0.00033 -0.00032 -0.00134 -0.00166 2.02978 A7 1.92647 -0.00038 -0.00719 0.00071 -0.00674 1.91973 A8 1.89594 -0.00010 0.00128 0.00700 0.00872 1.90466 A9 1.95702 0.00111 0.01010 -0.01082 -0.00064 1.95638 A10 1.87050 0.00031 -0.00270 0.00639 0.00373 1.87422 A11 1.92898 -0.00162 -0.00597 -0.00897 -0.01518 1.91380 A12 1.88201 0.00070 0.00370 0.00697 0.01099 1.89300 A13 1.92898 -0.00162 -0.00597 -0.00897 -0.01518 1.91380 A14 1.88201 0.00070 0.00370 0.00697 0.01099 1.89300 A15 1.95702 0.00111 0.01010 -0.01082 -0.00064 1.95638 A16 1.87050 0.00031 -0.00270 0.00639 0.00373 1.87422 A17 1.92647 -0.00038 -0.00719 0.00071 -0.00674 1.91973 A18 1.89594 -0.00010 0.00128 0.00700 0.00872 1.90466 A19 2.01796 -0.00132 -0.00384 -0.00049 -0.00436 2.01360 A20 2.17783 0.00136 0.00551 -0.00265 0.00283 2.18066 A21 2.08735 -0.00004 -0.00169 0.00329 0.00156 2.08892 A22 2.13141 -0.00077 0.00105 -0.00572 -0.00467 2.12674 A23 2.12033 0.00111 -0.00074 0.00707 0.00633 2.12666 A24 2.03144 -0.00033 -0.00032 -0.00134 -0.00166 2.02978 D1 -0.00656 0.00032 0.00070 0.00344 0.00412 -0.00243 D2 3.13923 -0.00012 -0.00231 -0.00269 -0.00502 3.13421 D3 3.12456 0.00060 -0.00081 0.02136 0.02057 -3.13806 D4 -0.01284 0.00017 -0.00382 0.01523 0.01143 -0.00141 D5 3.11934 0.00079 -0.00235 0.03757 0.03515 -3.12870 D6 1.07327 0.00069 0.00410 0.02530 0.02935 1.10262 D7 -1.00496 -0.00080 -0.00852 0.01870 0.01028 -0.99468 D8 -0.01216 0.00051 -0.00091 0.02027 0.01930 0.00715 D9 -2.05823 0.00041 0.00554 0.00800 0.01351 -2.04471 D10 2.14673 -0.00108 -0.00708 0.00140 -0.00556 2.14117 D11 1.01351 0.00036 0.00628 -0.01137 -0.00518 1.00833 D12 3.05281 0.00024 0.00185 -0.00457 -0.00277 3.05004 D13 -1.14398 0.00125 0.01309 0.00211 0.01491 -1.12907 D14 -3.11220 -0.00053 -0.00053 -0.02485 -0.02527 -3.13746 D15 -1.07289 -0.00064 -0.00496 -0.01805 -0.02286 -1.09575 D16 1.01351 0.00036 0.00628 -0.01137 -0.00518 1.00833 D17 -1.07289 -0.00064 -0.00496 -0.01805 -0.02286 -1.09575 D18 0.96642 -0.00076 -0.00939 -0.01125 -0.02045 0.94597 D19 3.05281 0.00024 0.00185 -0.00457 -0.00277 3.05004 D20 -1.00496 -0.00080 -0.00852 0.01870 0.01028 -0.99468 D21 2.14673 -0.00108 -0.00708 0.00140 -0.00556 2.14117 D22 3.11934 0.00079 -0.00235 0.03757 0.03515 -3.12870 D23 -0.01216 0.00051 -0.00091 0.02027 0.01930 0.00715 D24 1.07327 0.00069 0.00410 0.02530 0.02935 1.10262 D25 -2.05823 0.00041 0.00554 0.00800 0.01351 -2.04471 D26 -0.01284 0.00017 -0.00382 0.01523 0.01143 -0.00141 D27 3.12456 0.00060 -0.00081 0.02136 0.02057 -3.13806 D28 3.13923 -0.00012 -0.00231 -0.00269 -0.00502 3.13421 D29 -0.00656 0.00032 0.00070 0.00344 0.00412 -0.00243 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.049326 0.001800 NO RMS Displacement 0.014000 0.001200 NO Predicted change in Energy=-2.638767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286597 1.581211 -0.043465 2 1 0 -0.093815 1.226983 -1.042019 3 6 0 -0.973418 2.689568 0.133585 4 1 0 -1.350616 3.260452 -0.693547 5 1 0 -1.191627 3.070981 1.114200 6 6 0 0.271070 0.724247 1.065063 7 1 0 0.016288 1.152436 2.028913 8 1 0 1.356197 0.709487 0.992627 9 6 0 -0.245339 -0.733935 0.990007 10 1 0 0.013100 -1.163500 0.027745 11 1 0 0.262131 -1.318773 1.753816 12 6 0 -1.734783 -0.820179 1.209850 13 1 0 -2.088960 -0.405188 2.138340 14 6 0 -2.592459 -1.347047 0.362308 15 1 0 -2.278184 -1.764629 -0.576603 16 1 0 -3.645423 -1.379488 0.568583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076918 0.000000 3 C 1.315874 2.072414 0.000000 4 H 2.091553 2.415776 1.073469 0.000000 5 H 2.092530 3.042170 1.074569 1.824590 0.000000 6 C 1.508049 2.196743 2.505771 3.486389 2.765693 7 H 2.137835 3.073809 2.633356 3.704585 2.444704 8 H 2.128887 2.551494 3.175811 4.083802 3.476038 9 C 2.535678 2.827947 3.603321 4.473378 3.922788 10 H 2.761942 2.621113 3.978762 4.685225 4.534599 11 H 3.455608 3.797929 4.496501 5.436896 4.668240 12 C 3.071597 3.457537 3.749179 4.519076 3.930050 13 H 3.457537 4.093808 3.852400 4.690592 3.733339 14 C 3.749179 3.852400 4.355211 4.887335 4.695386 15 H 3.930050 3.733339 4.695386 5.111310 5.236654 16 H 4.519076 4.690592 4.887335 5.328053 5.111310 6 7 8 9 10 6 C 0.000000 7 H 1.085019 0.000000 8 H 1.087642 1.750842 0.000000 9 C 1.548743 2.169370 2.156013 0.000000 10 H 2.169370 3.060759 2.498597 1.085019 0.000000 11 H 2.156013 2.498597 2.426980 1.087642 1.750842 12 C 2.535678 2.761942 3.455608 1.508049 2.137835 13 H 2.827947 2.621113 3.797929 2.196743 3.073809 14 C 3.603321 3.978762 4.496501 2.505771 2.633356 15 H 3.922788 4.534599 4.668240 2.765693 2.444704 16 H 4.473378 4.685225 5.436896 3.486389 3.704585 11 12 13 14 15 11 H 0.000000 12 C 2.128887 0.000000 13 H 2.551494 1.076918 0.000000 14 C 3.175811 1.315874 2.072414 0.000000 15 H 3.476038 2.092530 3.042170 1.074569 0.000000 16 H 4.083802 2.091553 2.415776 1.073469 1.824590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257973 1.513977 -0.103342 2 1 0 1.330043 1.555893 -0.196413 3 6 0 -0.497675 2.119973 -0.994010 4 1 0 -0.076547 2.662927 -1.818744 5 1 0 -1.570525 2.095015 -0.938611 6 6 0 -0.257973 0.730138 1.077170 7 1 0 -1.342983 0.733796 1.079280 8 1 0 0.070417 1.211445 1.995577 9 6 0 0.257973 -0.730138 1.077170 10 1 0 1.342983 -0.733796 1.079280 11 1 0 -0.070417 -1.211445 1.995577 12 6 0 -0.257973 -1.513977 -0.103342 13 1 0 -1.330043 -1.555893 -0.196413 14 6 0 0.497675 -2.119973 -0.994010 15 1 0 1.570525 -2.095015 -0.938611 16 1 0 0.076547 -2.662927 -1.818744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6969574 2.2062696 1.7935335 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.8777077935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691653946 A.U. after 10 cycles Convg = 0.3841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000959810 0.000147314 0.000003892 2 1 0.000123717 0.000006245 0.000093157 3 6 0.000121895 -0.000153692 -0.000189220 4 1 0.000176864 -0.000001262 0.000092395 5 1 0.000014902 0.000013314 0.000001264 6 6 0.001369895 0.001200712 -0.000102613 7 1 -0.000159520 -0.000128248 -0.000054381 8 1 -0.000386818 -0.000246954 0.000188121 9 6 -0.000056874 -0.001695053 0.000672617 10 1 -0.000043221 0.000204579 -0.000033632 11 1 0.000067806 0.000367060 -0.000326610 12 6 -0.000564142 0.000426441 -0.000665465 13 1 0.000119564 -0.000097838 0.000012456 14 6 0.000024873 0.000098435 0.000252934 15 1 0.000000792 -0.000019223 0.000005549 16 1 0.000150078 -0.000121828 0.000049536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695053 RMS 0.000442586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000890447 RMS 0.000179470 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.68D-04 DEPred=-2.64D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1186D-01 Trust test= 1.02D+00 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00545 0.00570 0.01673 0.01764 Eigenvalues --- 0.03184 0.03202 0.03202 0.03279 0.04096 Eigenvalues --- 0.04533 0.05399 0.05403 0.08973 0.09216 Eigenvalues --- 0.12757 0.13086 0.15802 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16023 0.20965 0.21960 Eigenvalues --- 0.22000 0.22290 0.28168 0.30872 0.31093 Eigenvalues --- 0.35005 0.35086 0.35220 0.36100 0.36341 Eigenvalues --- 0.36571 0.36783 0.36909 0.36986 0.37349 Eigenvalues --- 0.62984 0.64152 RFO step: Lambda=-2.40931828D-05 EMin= 2.45237911D-03 Quartic linear search produced a step of 0.03822. Iteration 1 RMS(Cart)= 0.00801323 RMS(Int)= 0.00002209 Iteration 2 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 ClnCor: largest displacement from symmetrization is 2.65D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03508 -0.00007 -0.00011 -0.00021 -0.00032 2.03476 R2 2.48664 -0.00030 0.00012 -0.00047 -0.00035 2.48629 R3 2.84980 0.00020 0.00011 0.00061 0.00072 2.85053 R4 2.02856 -0.00013 0.00002 -0.00038 -0.00036 2.02821 R5 2.03064 0.00000 -0.00001 0.00004 0.00002 2.03066 R6 2.05039 -0.00006 -0.00028 -0.00026 -0.00054 2.04985 R7 2.05535 -0.00040 0.00012 -0.00113 -0.00102 2.05433 R8 2.92670 0.00089 0.00067 0.00345 0.00412 2.93082 R9 2.05039 -0.00006 -0.00028 -0.00026 -0.00054 2.04985 R10 2.05535 -0.00040 0.00012 -0.00113 -0.00102 2.05433 R11 2.84980 0.00020 0.00011 0.00061 0.00072 2.85053 R12 2.03508 -0.00007 -0.00011 -0.00021 -0.00032 2.03476 R13 2.48664 -0.00030 0.00012 -0.00047 -0.00035 2.48629 R14 2.03064 0.00000 -0.00001 0.00004 0.00002 2.03066 R15 2.02856 -0.00013 0.00002 -0.00038 -0.00036 2.02821 A1 2.08892 0.00001 0.00006 0.00032 0.00037 2.08928 A2 2.01360 -0.00018 -0.00017 -0.00087 -0.00105 2.01255 A3 2.18066 0.00017 0.00011 0.00059 0.00069 2.18135 A4 2.12666 -0.00002 0.00024 0.00000 0.00024 2.12690 A5 2.12674 0.00001 -0.00018 -0.00002 -0.00021 2.12653 A6 2.02978 0.00001 -0.00006 0.00004 -0.00002 2.02975 A7 1.91973 0.00000 -0.00026 -0.00025 -0.00052 1.91921 A8 1.90466 0.00028 0.00033 0.00336 0.00369 1.90835 A9 1.95638 -0.00009 -0.00002 -0.00108 -0.00111 1.95528 A10 1.87422 0.00005 0.00014 0.00101 0.00116 1.87538 A11 1.91380 -0.00005 -0.00058 -0.00148 -0.00207 1.91173 A12 1.89300 -0.00019 0.00042 -0.00145 -0.00103 1.89197 A13 1.91380 -0.00005 -0.00058 -0.00148 -0.00207 1.91173 A14 1.89300 -0.00019 0.00042 -0.00145 -0.00103 1.89197 A15 1.95638 -0.00009 -0.00002 -0.00108 -0.00111 1.95528 A16 1.87422 0.00005 0.00014 0.00101 0.00116 1.87538 A17 1.91973 0.00000 -0.00026 -0.00025 -0.00052 1.91921 A18 1.90466 0.00028 0.00033 0.00336 0.00369 1.90835 A19 2.01360 -0.00018 -0.00017 -0.00087 -0.00105 2.01255 A20 2.18066 0.00017 0.00011 0.00059 0.00069 2.18135 A21 2.08892 0.00001 0.00006 0.00032 0.00037 2.08928 A22 2.12674 0.00001 -0.00018 -0.00002 -0.00021 2.12653 A23 2.12666 -0.00002 0.00024 0.00000 0.00024 2.12690 A24 2.02978 0.00001 -0.00006 0.00004 -0.00002 2.02975 D1 -0.00243 -0.00004 0.00016 0.00111 0.00127 -0.00116 D2 3.13421 0.00010 -0.00019 0.00586 0.00567 3.13987 D3 -3.13806 -0.00021 0.00079 -0.00905 -0.00826 3.13687 D4 -0.00141 -0.00007 0.00044 -0.00431 -0.00387 -0.00528 D5 -3.12870 0.00007 0.00134 0.00410 0.00545 -3.12326 D6 1.10262 -0.00016 0.00112 0.00103 0.00216 1.10478 D7 -0.99468 -0.00005 0.00039 0.00129 0.00168 -0.99300 D8 0.00715 0.00023 0.00074 0.01387 0.01461 0.02176 D9 -2.04471 0.00001 0.00052 0.01081 0.01132 -2.03339 D10 2.14117 0.00011 -0.00021 0.01106 0.01085 2.15202 D11 1.00833 0.00008 -0.00020 0.00015 -0.00005 1.00828 D12 3.05004 0.00000 -0.00011 -0.00029 -0.00040 3.04965 D13 -1.12907 0.00017 0.00057 0.00226 0.00283 -1.12624 D14 -3.13746 -0.00001 -0.00097 -0.00196 -0.00292 -3.14039 D15 -1.09575 -0.00009 -0.00087 -0.00240 -0.00327 -1.09902 D16 1.00833 0.00008 -0.00020 0.00015 -0.00005 1.00828 D17 -1.09575 -0.00009 -0.00087 -0.00240 -0.00327 -1.09902 D18 0.94597 -0.00016 -0.00078 -0.00284 -0.00362 0.94235 D19 3.05004 0.00000 -0.00011 -0.00029 -0.00040 3.04965 D20 -0.99468 -0.00005 0.00039 0.00129 0.00168 -0.99300 D21 2.14117 0.00011 -0.00021 0.01106 0.01085 2.15202 D22 -3.12870 0.00007 0.00134 0.00410 0.00545 -3.12326 D23 0.00715 0.00023 0.00074 0.01387 0.01461 0.02176 D24 1.10262 -0.00016 0.00112 0.00103 0.00216 1.10478 D25 -2.04471 0.00001 0.00052 0.01081 0.01132 -2.03339 D26 -0.00141 -0.00007 0.00044 -0.00431 -0.00387 -0.00528 D27 -3.13806 -0.00021 0.00079 -0.00905 -0.00826 3.13687 D28 3.13421 0.00010 -0.00019 0.00586 0.00567 3.13987 D29 -0.00243 -0.00004 0.00016 0.00111 0.00127 -0.00116 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.028940 0.001800 NO RMS Displacement 0.007998 0.001200 NO Predicted change in Energy=-1.240457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290565 1.582889 -0.042786 2 1 0 -0.099619 1.227486 -1.041094 3 6 0 -0.968323 2.696578 0.134341 4 1 0 -1.341082 3.270544 -0.692426 5 1 0 -1.179776 3.081665 1.115013 6 6 0 0.269599 0.725927 1.065006 7 1 0 0.012221 1.151807 2.028870 8 1 0 1.354311 0.710299 0.994658 9 6 0 -0.247068 -0.734410 0.988675 10 1 0 0.011380 -1.160692 0.025275 11 1 0 0.262047 -1.318843 1.750929 12 6 0 -1.737289 -0.819420 1.206361 13 1 0 -2.091563 -0.402525 2.133766 14 6 0 -2.593369 -1.355633 0.363370 15 1 0 -2.277735 -1.779943 -0.572076 16 1 0 -3.645604 -1.393102 0.571523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076750 0.000000 3 C 1.315687 2.072324 0.000000 4 H 2.091362 2.415965 1.073280 0.000000 5 H 2.092253 3.041960 1.074580 1.824426 0.000000 6 C 1.508433 2.196256 2.506402 3.486823 2.766349 7 H 2.137586 3.072933 2.633823 3.704852 2.445475 8 H 2.131507 2.554542 3.174914 4.082432 3.472673 9 C 2.536864 2.826789 3.608569 4.479132 3.930436 10 H 2.760985 2.617796 3.981236 4.688294 4.539160 11 H 3.455842 3.796049 4.500086 5.440816 4.674154 12 C 3.069929 3.452947 3.755367 4.526608 3.941780 13 H 3.452947 4.087116 3.855361 4.694893 3.742833 14 C 3.755367 3.855361 4.371915 4.907590 4.717290 15 H 3.941780 3.742833 4.717290 5.138017 5.261845 16 H 4.526608 4.694893 4.907590 5.353315 5.138017 6 7 8 9 10 6 C 0.000000 7 H 1.084736 0.000000 8 H 1.087103 1.750923 0.000000 9 C 1.550921 2.169574 2.156765 0.000000 10 H 2.169574 3.059746 2.498755 1.084736 0.000000 11 H 2.156765 2.498755 2.425367 1.087103 1.750923 12 C 2.536864 2.760985 3.455842 1.508433 2.137586 13 H 2.826789 2.617796 3.796049 2.196256 3.072933 14 C 3.608569 3.981236 4.500086 2.506402 2.633823 15 H 3.930436 4.539160 4.674154 2.766349 2.445475 16 H 4.479132 4.688294 5.440816 3.486823 3.704852 11 12 13 14 15 11 H 0.000000 12 C 2.131507 0.000000 13 H 2.554542 1.076750 0.000000 14 C 3.174914 1.315687 2.072324 0.000000 15 H 3.472673 2.092253 3.041960 1.074580 0.000000 16 H 4.082432 2.091362 2.415965 1.073280 1.824426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257901 1.513144 -0.106387 2 1 0 1.329831 1.551669 -0.200573 3 6 0 -0.496885 2.128736 -0.990908 4 1 0 -0.075462 2.675593 -1.812662 5 1 0 -1.569644 2.111391 -0.930830 6 6 0 -0.257901 0.731318 1.076013 7 1 0 -1.342634 0.733379 1.076630 8 1 0 0.069551 1.210687 1.995129 9 6 0 0.257901 -0.731318 1.076013 10 1 0 1.342634 -0.733379 1.076630 11 1 0 -0.069551 -1.210687 1.995129 12 6 0 -0.257901 -1.513144 -0.106387 13 1 0 -1.329831 -1.551669 -0.200573 14 6 0 0.496885 -2.128736 -0.990908 15 1 0 1.569644 -2.111391 -0.930830 16 1 0 0.075462 -2.675593 -1.812662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7177846 2.1958372 1.7881050 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7783323321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691663590 A.U. after 9 cycles Convg = 0.6177D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000317476 0.000153856 0.000038205 2 1 -0.000131333 -0.000104647 -0.000061545 3 6 0.000189015 0.000021470 0.000078142 4 1 -0.000059350 -0.000072498 -0.000019322 5 1 -0.000086370 -0.000025693 0.000002211 6 6 -0.000064140 0.000015552 -0.000017400 7 1 -0.000028688 0.000037982 0.000152696 8 1 -0.000138483 0.000052280 -0.000100766 9 6 -0.000052457 0.000028345 -0.000033216 10 1 0.000063720 -0.000051171 -0.000137488 11 1 -0.000165095 0.000062014 -0.000031022 12 6 0.000097703 -0.000310167 0.000142031 13 1 -0.000047064 0.000171812 -0.000015899 14 6 0.000134025 -0.000143092 0.000062095 15 1 -0.000027503 0.000068566 -0.000051645 16 1 -0.000001457 0.000095392 -0.000007075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317476 RMS 0.000107971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000157400 RMS 0.000068998 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.64D-06 DEPred=-1.24D-05 R= 7.77D-01 SS= 1.41D+00 RLast= 3.67D-02 DXNew= 8.4853D-01 1.1009D-01 Trust test= 7.77D-01 RLast= 3.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00247 0.00447 0.00570 0.01674 0.02067 Eigenvalues --- 0.03195 0.03202 0.03202 0.03697 0.04108 Eigenvalues --- 0.04827 0.05411 0.05417 0.09056 0.09197 Eigenvalues --- 0.12748 0.13288 0.15952 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.21345 0.21962 Eigenvalues --- 0.22000 0.22391 0.26356 0.30872 0.31365 Eigenvalues --- 0.34937 0.35086 0.35220 0.36097 0.36341 Eigenvalues --- 0.36762 0.36783 0.36918 0.36986 0.37758 Eigenvalues --- 0.62984 0.64044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00717899D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81845 0.18155 Iteration 1 RMS(Cart)= 0.00369034 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.01D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03476 0.00007 0.00006 0.00004 0.00010 2.03486 R2 2.48629 -0.00008 0.00006 -0.00021 -0.00015 2.48614 R3 2.85053 -0.00013 -0.00013 -0.00009 -0.00022 2.85030 R4 2.02821 0.00000 0.00006 -0.00012 -0.00006 2.02815 R5 2.03066 0.00001 0.00000 0.00003 0.00002 2.03069 R6 2.04985 0.00016 0.00010 0.00017 0.00026 2.05012 R7 2.05433 -0.00013 0.00019 -0.00064 -0.00046 2.05387 R8 2.93082 0.00008 -0.00075 0.00166 0.00091 2.93173 R9 2.04985 0.00016 0.00010 0.00017 0.00026 2.05012 R10 2.05433 -0.00013 0.00019 -0.00064 -0.00046 2.05387 R11 2.85053 -0.00013 -0.00013 -0.00009 -0.00022 2.85030 R12 2.03476 0.00007 0.00006 0.00004 0.00010 2.03486 R13 2.48629 -0.00008 0.00006 -0.00021 -0.00015 2.48614 R14 2.03066 0.00001 0.00000 0.00003 0.00002 2.03069 R15 2.02821 0.00000 0.00006 -0.00012 -0.00006 2.02815 A1 2.08928 0.00002 -0.00007 0.00018 0.00011 2.08940 A2 2.01255 0.00003 0.00019 -0.00025 -0.00006 2.01249 A3 2.18135 -0.00004 -0.00013 0.00008 -0.00005 2.18130 A4 2.12690 -0.00006 -0.00004 -0.00024 -0.00028 2.12662 A5 2.12653 0.00005 0.00004 0.00019 0.00023 2.12676 A6 2.02975 0.00001 0.00000 0.00004 0.00004 2.02980 A7 1.91921 0.00001 0.00009 0.00031 0.00040 1.91961 A8 1.90835 -0.00011 -0.00067 0.00012 -0.00055 1.90781 A9 1.95528 0.00007 0.00020 -0.00013 0.00007 1.95535 A10 1.87538 0.00003 -0.00021 0.00064 0.00044 1.87581 A11 1.91173 -0.00001 0.00037 -0.00037 0.00001 1.91174 A12 1.89197 0.00000 0.00019 -0.00055 -0.00037 1.89160 A13 1.91173 -0.00001 0.00037 -0.00037 0.00001 1.91174 A14 1.89197 0.00000 0.00019 -0.00055 -0.00037 1.89160 A15 1.95528 0.00007 0.00020 -0.00013 0.00007 1.95535 A16 1.87538 0.00003 -0.00021 0.00064 0.00044 1.87581 A17 1.91921 0.00001 0.00009 0.00031 0.00040 1.91961 A18 1.90835 -0.00011 -0.00067 0.00012 -0.00055 1.90781 A19 2.01255 0.00003 0.00019 -0.00025 -0.00006 2.01249 A20 2.18135 -0.00004 -0.00013 0.00008 -0.00005 2.18130 A21 2.08928 0.00002 -0.00007 0.00018 0.00011 2.08940 A22 2.12653 0.00005 0.00004 0.00019 0.00023 2.12676 A23 2.12690 -0.00006 -0.00004 -0.00024 -0.00028 2.12662 A24 2.02975 0.00001 0.00000 0.00004 0.00004 2.02980 D1 -0.00116 0.00003 -0.00023 0.00008 -0.00015 -0.00131 D2 3.13987 -0.00012 -0.00103 -0.00240 -0.00343 3.13644 D3 3.13687 0.00012 0.00150 0.00159 0.00309 3.13996 D4 -0.00528 -0.00003 0.00070 -0.00089 -0.00019 -0.00547 D5 -3.12326 0.00005 -0.00099 0.00720 0.00621 -3.11704 D6 1.10478 0.00007 -0.00039 0.00617 0.00577 1.11055 D7 -0.99300 0.00009 -0.00030 0.00686 0.00656 -0.98644 D8 0.02176 -0.00004 -0.00265 0.00575 0.00310 0.02486 D9 -2.03339 -0.00002 -0.00206 0.00471 0.00266 -2.03073 D10 2.15202 0.00000 -0.00197 0.00541 0.00344 2.15546 D11 1.00828 -0.00003 0.00001 0.00203 0.00204 1.01032 D12 3.04965 0.00000 0.00007 0.00229 0.00236 3.05200 D13 -1.12624 -0.00009 -0.00051 0.00199 0.00148 -1.12477 D14 -3.14039 0.00003 0.00053 0.00208 0.00261 -3.13778 D15 -1.09902 0.00006 0.00059 0.00233 0.00292 -1.09609 D16 1.00828 -0.00003 0.00001 0.00203 0.00204 1.01032 D17 -1.09902 0.00006 0.00059 0.00233 0.00292 -1.09609 D18 0.94235 0.00008 0.00066 0.00258 0.00324 0.94559 D19 3.04965 0.00000 0.00007 0.00229 0.00236 3.05200 D20 -0.99300 0.00009 -0.00030 0.00686 0.00656 -0.98644 D21 2.15202 0.00000 -0.00197 0.00541 0.00344 2.15546 D22 -3.12326 0.00005 -0.00099 0.00720 0.00621 -3.11704 D23 0.02176 -0.00004 -0.00265 0.00575 0.00310 0.02486 D24 1.10478 0.00007 -0.00039 0.00617 0.00577 1.11055 D25 -2.03339 -0.00002 -0.00206 0.00471 0.00266 -2.03073 D26 -0.00528 -0.00003 0.00070 -0.00089 -0.00019 -0.00547 D27 3.13687 0.00012 0.00150 0.00159 0.00309 3.13996 D28 3.13987 -0.00012 -0.00103 -0.00240 -0.00343 3.13644 D29 -0.00116 0.00003 -0.00023 0.00008 -0.00015 -0.00131 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.013057 0.001800 NO RMS Displacement 0.003691 0.001200 NO Predicted change in Energy=-2.392559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291462 1.583583 -0.041987 2 1 0 -0.106529 1.225195 -1.040416 3 6 0 -0.965946 2.699032 0.135979 4 1 0 -1.341717 3.271562 -0.690379 5 1 0 -1.174145 3.085554 1.116797 6 6 0 0.269399 0.726254 1.065007 7 1 0 0.013086 1.151639 2.029531 8 1 0 1.353759 0.710418 0.993027 9 6 0 -0.247353 -0.734554 0.988463 10 1 0 0.012342 -1.161212 0.025407 11 1 0 0.260637 -1.318223 1.751709 12 6 0 -1.737612 -0.819655 1.205033 13 1 0 -2.093303 -0.396979 2.129332 14 6 0 -2.592492 -1.359312 0.363143 15 1 0 -2.275936 -1.786629 -0.570634 16 1 0 -3.645163 -1.394046 0.569391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076802 0.000000 3 C 1.315609 2.072365 0.000000 4 H 2.091105 2.415747 1.073248 0.000000 5 H 2.092325 3.042089 1.074592 1.824435 0.000000 6 C 1.508315 2.196149 2.506197 3.486498 2.766369 7 H 2.137876 3.073157 2.634097 3.705061 2.445941 8 H 2.130827 2.555841 3.173349 4.081532 3.470862 9 C 2.537230 2.824323 3.610072 4.479410 3.933019 10 H 2.762380 2.616305 3.983812 4.689916 4.542456 11 H 3.455813 3.794700 4.500381 5.440355 4.674929 12 C 3.069522 3.447301 3.757593 4.526298 3.946636 13 H 3.447301 4.077502 3.850931 4.687627 3.741405 14 C 3.757593 3.850931 4.378060 4.911144 4.726154 15 H 3.946636 3.741405 4.726154 5.145134 5.272526 16 H 4.526298 4.687627 4.911144 5.353577 5.145134 6 7 8 9 10 6 C 0.000000 7 H 1.084876 0.000000 8 H 1.086861 1.751120 0.000000 9 C 1.551404 2.170110 2.156740 0.000000 10 H 2.170110 3.060359 2.497736 1.084876 0.000000 11 H 2.156740 2.497736 2.426088 1.086861 1.751120 12 C 2.537230 2.762380 3.455813 1.508315 2.137876 13 H 2.824323 2.616305 3.794700 2.196149 3.073157 14 C 3.610072 3.983812 4.500381 2.506197 2.634097 15 H 3.933019 4.542456 4.674929 2.766369 2.445941 16 H 4.479410 4.689916 5.440355 3.486498 3.705061 11 12 13 14 15 11 H 0.000000 12 C 2.130827 0.000000 13 H 2.555841 1.076802 0.000000 14 C 3.173349 1.315609 2.072365 0.000000 15 H 3.470862 2.092325 3.042089 1.074592 0.000000 16 H 4.081532 2.091105 2.415747 1.073248 1.824435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257630 1.512983 -0.107284 2 1 0 1.329421 1.545686 -0.205755 3 6 0 -0.497431 2.131763 -0.989226 4 1 0 -0.076196 2.675704 -1.812969 5 1 0 -1.570112 2.117695 -0.926740 6 6 0 -0.257630 0.731670 1.075539 7 1 0 -1.342501 0.734262 1.077489 8 1 0 0.071563 1.210931 1.993803 9 6 0 0.257630 -0.731670 1.075539 10 1 0 1.342501 -0.734262 1.077489 11 1 0 -0.071563 -1.210931 1.993803 12 6 0 -0.257630 -1.512983 -0.107284 13 1 0 -1.329421 -1.545686 -0.205755 14 6 0 0.497431 -2.131763 -0.989226 15 1 0 1.570112 -2.117695 -0.926740 16 1 0 0.076196 -2.675704 -1.812969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7263447 2.1926097 1.7865886 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7613891642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691666144 A.U. after 9 cycles Convg = 0.3988D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000061407 -0.000074449 0.000030753 2 1 -0.000019416 -0.000002395 -0.000029622 3 6 -0.000053605 -0.000000586 0.000051622 4 1 0.000018753 0.000023568 -0.000026919 5 1 0.000014272 0.000015427 -0.000006870 6 6 -0.000154121 -0.000177296 -0.000020778 7 1 0.000008806 0.000013063 0.000042406 8 1 0.000044178 0.000020958 -0.000014534 9 6 0.000009195 0.000231859 -0.000042137 10 1 0.000024718 -0.000025685 -0.000027852 11 1 0.000000895 -0.000037927 0.000034101 12 6 0.000093136 0.000016265 0.000036337 13 1 -0.000027755 0.000020155 0.000009144 14 6 0.000007035 0.000018120 -0.000071839 15 1 -0.000006030 -0.000018530 0.000010448 16 1 -0.000021468 -0.000022546 0.000025740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231859 RMS 0.000057535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196368 RMS 0.000031490 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-06 DEPred=-2.39D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9180D-02 Trust test= 1.07D+00 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00216 0.00349 0.00570 0.01674 0.02046 Eigenvalues --- 0.03200 0.03202 0.03202 0.04108 0.04357 Eigenvalues --- 0.04751 0.05412 0.05495 0.09106 0.09196 Eigenvalues --- 0.12747 0.13220 0.15860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16063 0.21438 0.21963 Eigenvalues --- 0.22000 0.22482 0.30038 0.30872 0.31586 Eigenvalues --- 0.35086 0.35220 0.35374 0.36168 0.36341 Eigenvalues --- 0.36592 0.36783 0.36959 0.36986 0.37392 Eigenvalues --- 0.62984 0.64471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.57504119D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08311 -0.07418 -0.00893 Iteration 1 RMS(Cart)= 0.00389495 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.63D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03486 0.00002 0.00001 0.00006 0.00007 2.03493 R2 2.48614 0.00005 -0.00002 0.00007 0.00005 2.48619 R3 2.85030 -0.00004 -0.00001 -0.00014 -0.00015 2.85015 R4 2.02815 0.00003 -0.00001 0.00007 0.00006 2.02820 R5 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03067 R6 2.05012 0.00004 0.00002 0.00010 0.00012 2.05024 R7 2.05387 0.00004 -0.00005 0.00007 0.00003 2.05390 R8 2.93173 -0.00020 0.00011 -0.00044 -0.00033 2.93140 R9 2.05012 0.00004 0.00002 0.00010 0.00012 2.05024 R10 2.05387 0.00004 -0.00005 0.00007 0.00003 2.05390 R11 2.85030 -0.00004 -0.00001 -0.00014 -0.00015 2.85015 R12 2.03486 0.00002 0.00001 0.00006 0.00007 2.03493 R13 2.48614 0.00005 -0.00002 0.00007 0.00005 2.48619 R14 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03067 R15 2.02815 0.00003 -0.00001 0.00007 0.00006 2.02820 A1 2.08940 -0.00001 0.00001 -0.00008 -0.00007 2.08933 A2 2.01249 0.00002 -0.00001 0.00008 0.00006 2.01255 A3 2.18130 -0.00001 0.00000 0.00001 0.00001 2.18131 A4 2.12662 -0.00002 -0.00002 -0.00011 -0.00013 2.12648 A5 2.12676 0.00002 0.00002 0.00012 0.00013 2.12690 A6 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91961 0.00000 0.00003 0.00009 0.00012 1.91973 A8 1.90781 -0.00001 -0.00001 -0.00016 -0.00017 1.90763 A9 1.95535 0.00000 0.00000 0.00004 0.00004 1.95538 A10 1.87581 -0.00001 0.00005 -0.00002 0.00003 1.87584 A11 1.91174 0.00001 -0.00002 0.00005 0.00003 1.91177 A12 1.89160 0.00001 -0.00004 -0.00001 -0.00005 1.89155 A13 1.91174 0.00001 -0.00002 0.00005 0.00003 1.91177 A14 1.89160 0.00001 -0.00004 -0.00001 -0.00005 1.89155 A15 1.95535 0.00000 0.00000 0.00004 0.00004 1.95538 A16 1.87581 -0.00001 0.00005 -0.00002 0.00003 1.87584 A17 1.91961 0.00000 0.00003 0.00009 0.00012 1.91973 A18 1.90781 -0.00001 -0.00001 -0.00016 -0.00017 1.90763 A19 2.01249 0.00002 -0.00001 0.00008 0.00006 2.01255 A20 2.18130 -0.00001 0.00000 0.00001 0.00001 2.18131 A21 2.08940 -0.00001 0.00001 -0.00008 -0.00007 2.08933 A22 2.12676 0.00002 0.00002 0.00012 0.00013 2.12690 A23 2.12662 -0.00002 -0.00002 -0.00011 -0.00013 2.12648 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -0.00131 -0.00002 0.00000 -0.00065 -0.00065 -0.00196 D2 3.13644 0.00002 -0.00023 0.00041 0.00017 3.13662 D3 3.13996 -0.00003 0.00018 -0.00071 -0.00053 3.13943 D4 -0.00547 0.00002 -0.00005 0.00034 0.00029 -0.00518 D5 -3.11704 0.00000 0.00057 0.00289 0.00346 -3.11359 D6 1.11055 0.00001 0.00050 0.00295 0.00345 1.11400 D7 -0.98644 0.00002 0.00056 0.00305 0.00361 -0.98283 D8 0.02486 0.00000 0.00039 0.00295 0.00334 0.02820 D9 -2.03073 0.00002 0.00032 0.00302 0.00334 -2.02739 D10 2.15546 0.00002 0.00038 0.00311 0.00349 2.15895 D11 1.01032 0.00000 0.00017 0.00317 0.00334 1.01365 D12 3.05200 0.00000 0.00019 0.00317 0.00336 3.05536 D13 -1.12477 -0.00001 0.00015 0.00298 0.00313 -1.12164 D14 -3.13778 0.00001 0.00019 0.00335 0.00354 -3.13424 D15 -1.09609 0.00002 0.00021 0.00335 0.00356 -1.09253 D16 1.01032 0.00000 0.00017 0.00317 0.00334 1.01365 D17 -1.09609 0.00002 0.00021 0.00335 0.00356 -1.09253 D18 0.94559 0.00002 0.00024 0.00335 0.00359 0.94918 D19 3.05200 0.00000 0.00019 0.00317 0.00336 3.05536 D20 -0.98644 0.00002 0.00056 0.00305 0.00361 -0.98283 D21 2.15546 0.00002 0.00038 0.00311 0.00349 2.15895 D22 -3.11704 0.00000 0.00057 0.00289 0.00346 -3.11359 D23 0.02486 0.00000 0.00039 0.00295 0.00334 0.02820 D24 1.11055 0.00001 0.00050 0.00295 0.00345 1.11400 D25 -2.03073 0.00002 0.00032 0.00302 0.00334 -2.02739 D26 -0.00547 0.00002 -0.00005 0.00034 0.00029 -0.00518 D27 3.13996 -0.00003 0.00018 -0.00071 -0.00053 3.13943 D28 3.13644 0.00002 -0.00023 0.00041 0.00017 3.13662 D29 -0.00131 -0.00002 0.00000 -0.00065 -0.00065 -0.00196 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.013970 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-4.478771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293399 1.583825 -0.041356 2 1 0 -0.113134 1.223806 -1.040089 3 6 0 -0.964276 2.701296 0.137762 4 1 0 -1.341026 3.274064 -0.688025 5 1 0 -1.167761 3.089728 1.118808 6 6 0 0.269119 0.726287 1.064529 7 1 0 0.014582 1.151539 2.029655 8 1 0 1.353356 0.710331 0.990557 9 6 0 -0.247825 -0.734304 0.988615 10 1 0 0.013232 -1.162011 0.026320 11 1 0 0.258871 -1.317320 1.753238 12 6 0 -1.738311 -0.818904 1.203256 13 1 0 -2.095629 -0.392227 2.125129 14 6 0 -2.591769 -1.362477 0.362400 15 1 0 -2.273772 -1.794022 -0.568935 16 1 0 -3.644695 -1.396985 0.567540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076837 0.000000 3 C 1.315637 2.072379 0.000000 4 H 2.091079 2.415621 1.073279 0.000000 5 H 2.092423 3.042161 1.074587 1.824458 0.000000 6 C 1.508237 2.196147 2.506157 3.486428 2.766482 7 H 2.137944 3.073249 2.634230 3.705208 2.446253 8 H 2.130642 2.556906 3.172163 4.080447 3.469007 9 C 2.537053 2.822760 3.611177 4.480315 3.935283 10 H 2.763733 2.616356 3.986613 4.692874 4.545939 11 H 3.455750 3.794520 4.500570 5.440610 4.675452 12 C 3.067562 3.441870 3.758486 4.526275 3.950958 13 H 3.441870 4.069453 3.847008 4.682408 3.741340 14 C 3.758486 3.847008 4.383315 4.915818 4.735196 15 H 3.950958 3.741340 4.735196 5.154580 5.284198 16 H 4.526275 4.682408 4.915818 5.357428 5.154580 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 H 1.086875 1.751201 0.000000 9 C 1.551231 2.170029 2.156561 0.000000 10 H 2.170029 3.060371 2.496268 1.084940 0.000000 11 H 2.156561 2.496268 2.427128 1.086875 1.751201 12 C 2.537053 2.763733 3.455750 1.508237 2.137944 13 H 2.822760 2.616356 3.794520 2.196147 3.073249 14 C 3.611177 3.986613 4.500570 2.506157 2.634230 15 H 3.935283 4.545939 4.675452 2.766482 2.446253 16 H 4.480315 4.692874 5.440610 3.486428 3.705208 11 12 13 14 15 11 H 0.000000 12 C 2.130642 0.000000 13 H 2.556906 1.076837 0.000000 14 C 3.172163 1.315637 2.072379 0.000000 15 H 3.469007 2.092423 3.042161 1.074587 0.000000 16 H 4.080447 2.091079 2.415621 1.073279 1.824458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257033 1.512091 -0.108680 2 1 0 1.328627 1.541059 -0.210781 3 6 0 -0.498765 2.134150 -0.987721 4 1 0 -0.078178 2.677573 -1.812175 5 1 0 -1.571274 2.124096 -0.921685 6 6 0 -0.257033 0.731788 1.075230 7 1 0 -1.341961 0.735261 1.078990 8 1 0 0.074114 1.211299 1.992677 9 6 0 0.257033 -0.731788 1.075230 10 1 0 1.341961 -0.735261 1.078990 11 1 0 -0.074114 -1.211299 1.992677 12 6 0 -0.257033 -1.512091 -0.108680 13 1 0 -1.328627 -1.541059 -0.210781 14 6 0 0.498765 -2.134150 -0.987721 15 1 0 1.571274 -2.124096 -0.921685 16 1 0 0.078178 -2.677573 -1.812175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7343186 2.1902029 1.7855163 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7544631665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691666763 A.U. after 9 cycles Convg = 0.3060D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012418 -0.000035819 -0.000008938 2 1 -0.000007671 0.000011756 -0.000000857 3 6 0.000007785 0.000022015 0.000001726 4 1 0.000002188 0.000005729 -0.000004000 5 1 -0.000000878 -0.000002333 0.000000748 6 6 -0.000102802 -0.000151670 0.000017627 7 1 0.000015661 0.000011125 -0.000006075 8 1 0.000046643 0.000016437 0.000011914 9 6 0.000045597 0.000173207 -0.000042461 10 1 -0.000002377 -0.000016126 0.000011842 11 1 0.000021958 -0.000042264 0.000017867 12 6 0.000008190 0.000037411 0.000007102 13 1 -0.000011076 -0.000004698 -0.000007282 14 6 -0.000007415 -0.000022154 -0.000001566 15 1 0.000001367 0.000002149 -0.000000535 16 1 -0.000004752 -0.000004763 0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173207 RMS 0.000040414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000132154 RMS 0.000019798 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.19D-07 DEPred=-4.48D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.58D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00156 0.00303 0.00570 0.01674 0.02193 Eigenvalues --- 0.03202 0.03202 0.03209 0.04108 0.04286 Eigenvalues --- 0.04724 0.05412 0.05629 0.09115 0.09196 Eigenvalues --- 0.12748 0.13360 0.15811 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16154 0.21130 0.21963 Eigenvalues --- 0.22000 0.22437 0.28745 0.30872 0.31682 Eigenvalues --- 0.35055 0.35086 0.35220 0.36228 0.36341 Eigenvalues --- 0.36783 0.36899 0.36986 0.36997 0.39371 Eigenvalues --- 0.62984 0.64958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.40952650D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60264 -0.58945 -0.00399 -0.00919 Iteration 1 RMS(Cart)= 0.00356132 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 7.23D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03493 0.00000 0.00004 -0.00003 0.00000 2.03493 R2 2.48619 0.00002 0.00003 0.00001 0.00003 2.48623 R3 2.85015 0.00001 -0.00009 0.00010 0.00001 2.85017 R4 2.02820 0.00001 0.00003 -0.00001 0.00002 2.02823 R5 2.03067 0.00000 -0.00001 0.00000 0.00000 2.03067 R6 2.05024 0.00000 0.00007 -0.00004 0.00003 2.05027 R7 2.05390 0.00005 0.00000 0.00012 0.00012 2.05402 R8 2.93140 -0.00013 -0.00015 -0.00041 -0.00056 2.93084 R9 2.05024 0.00000 0.00007 -0.00004 0.00003 2.05027 R10 2.05390 0.00005 0.00000 0.00012 0.00012 2.05402 R11 2.85015 0.00001 -0.00009 0.00010 0.00001 2.85017 R12 2.03493 0.00000 0.00004 -0.00003 0.00000 2.03493 R13 2.48619 0.00002 0.00003 0.00001 0.00003 2.48623 R14 2.03067 0.00000 -0.00001 0.00000 0.00000 2.03067 R15 2.02820 0.00001 0.00003 -0.00001 0.00002 2.02823 A1 2.08933 -0.00001 -0.00004 -0.00007 -0.00011 2.08922 A2 2.01255 0.00002 0.00003 0.00009 0.00012 2.01267 A3 2.18131 -0.00001 0.00001 -0.00002 -0.00001 2.18130 A4 2.12648 0.00000 -0.00008 0.00003 -0.00006 2.12643 A5 2.12690 0.00000 0.00008 -0.00004 0.00004 2.12694 A6 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A7 1.91973 -0.00001 0.00007 -0.00012 -0.00004 1.91969 A8 1.90763 0.00000 -0.00008 -0.00003 -0.00011 1.90752 A9 1.95538 0.00000 0.00001 0.00013 0.00014 1.95552 A10 1.87584 -0.00001 0.00003 -0.00024 -0.00021 1.87563 A11 1.91177 0.00002 0.00000 0.00019 0.00019 1.91196 A12 1.89155 0.00000 -0.00004 0.00006 0.00002 1.89157 A13 1.91177 0.00002 0.00000 0.00019 0.00019 1.91196 A14 1.89155 0.00000 -0.00004 0.00006 0.00002 1.89157 A15 1.95538 0.00000 0.00001 0.00013 0.00014 1.95552 A16 1.87584 -0.00001 0.00003 -0.00024 -0.00021 1.87563 A17 1.91973 -0.00001 0.00007 -0.00012 -0.00004 1.91969 A18 1.90763 0.00000 -0.00008 -0.00003 -0.00011 1.90752 A19 2.01255 0.00002 0.00003 0.00009 0.00012 2.01267 A20 2.18131 -0.00001 0.00001 -0.00002 -0.00001 2.18130 A21 2.08933 -0.00001 -0.00004 -0.00007 -0.00011 2.08922 A22 2.12690 0.00000 0.00008 -0.00004 0.00004 2.12694 A23 2.12648 0.00000 -0.00008 0.00003 -0.00006 2.12643 A24 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 D1 -0.00196 0.00000 -0.00038 0.00047 0.00009 -0.00187 D2 3.13662 0.00000 0.00011 -0.00017 -0.00006 3.13655 D3 3.13943 -0.00001 -0.00035 -0.00006 -0.00042 3.13901 D4 -0.00518 -0.00001 0.00014 -0.00071 -0.00057 -0.00575 D5 -3.11359 -0.00001 0.00221 0.00101 0.00322 -3.11037 D6 1.11400 0.00001 0.00218 0.00139 0.00356 1.11757 D7 -0.98283 0.00001 0.00228 0.00125 0.00353 -0.97931 D8 0.02820 0.00000 0.00219 0.00152 0.00371 0.03191 D9 -2.02739 0.00002 0.00215 0.00190 0.00405 -2.02334 D10 2.15895 0.00002 0.00225 0.00176 0.00401 2.16297 D11 1.01365 0.00000 0.00204 -0.00024 0.00179 1.01545 D12 3.05536 0.00000 0.00205 -0.00040 0.00166 3.05702 D13 -1.12164 0.00000 0.00193 -0.00031 0.00162 -1.12002 D14 -3.13424 0.00000 0.00214 -0.00017 0.00197 -3.13227 D15 -1.09253 0.00000 0.00216 -0.00033 0.00183 -1.09070 D16 1.01365 0.00000 0.00204 -0.00024 0.00179 1.01545 D17 -1.09253 0.00000 0.00216 -0.00033 0.00183 -1.09070 D18 0.94918 0.00000 0.00217 -0.00048 0.00169 0.95087 D19 3.05536 0.00000 0.00205 -0.00040 0.00166 3.05702 D20 -0.98283 0.00001 0.00228 0.00125 0.00353 -0.97931 D21 2.15895 0.00002 0.00225 0.00176 0.00401 2.16297 D22 -3.11359 -0.00001 0.00221 0.00101 0.00322 -3.11037 D23 0.02820 0.00000 0.00219 0.00152 0.00371 0.03191 D24 1.11400 0.00001 0.00218 0.00139 0.00356 1.11757 D25 -2.02739 0.00002 0.00215 0.00190 0.00405 -2.02334 D26 -0.00518 -0.00001 0.00014 -0.00071 -0.00057 -0.00575 D27 3.13943 -0.00001 -0.00035 -0.00006 -0.00042 3.13901 D28 3.13662 0.00000 0.00011 -0.00017 -0.00006 3.13655 D29 -0.00196 0.00000 -0.00038 0.00047 0.00009 -0.00187 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013357 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-2.270729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294904 1.584402 -0.040906 2 1 0 -0.118371 1.223096 -1.039843 3 6 0 -0.961919 2.704076 0.139005 4 1 0 -1.339105 3.277228 -0.686333 5 1 0 -1.161758 3.093949 1.120228 6 6 0 0.268386 0.726404 1.064240 7 1 0 0.014799 1.151493 2.029707 8 1 0 1.352629 0.710540 0.989402 9 6 0 -0.248449 -0.733910 0.988315 10 1 0 0.013401 -1.162110 0.026435 11 1 0 0.257633 -1.316789 1.753540 12 6 0 -1.739103 -0.818617 1.201810 13 1 0 -2.097703 -0.388764 2.121709 14 6 0 -2.591345 -1.366305 0.362364 15 1 0 -2.272212 -1.801090 -0.567071 16 1 0 -3.644415 -1.400978 0.566804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076839 0.000000 3 C 1.315655 2.072333 0.000000 4 H 2.091074 2.415496 1.073292 0.000000 5 H 2.092463 3.042147 1.074586 1.824474 0.000000 6 C 1.508245 2.196235 2.506171 3.486435 2.766535 7 H 2.137934 3.073272 2.634245 3.705223 2.446338 8 H 2.130618 2.558200 3.170883 4.079388 3.466973 9 C 2.536933 2.821386 3.612495 4.481429 3.937517 10 H 2.764583 2.616012 3.988900 4.695214 4.548783 11 H 3.455755 3.794124 4.501265 5.441281 4.676576 12 C 3.066685 3.438077 3.760710 4.527807 3.955775 13 H 3.438077 4.063405 3.845358 4.679751 3.742759 14 C 3.760710 3.845358 4.390093 4.922425 4.744675 15 H 3.955775 3.742759 4.744675 5.164710 5.295422 16 H 4.527807 4.679751 4.922425 5.363807 5.164710 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086939 1.751133 0.000000 9 C 1.550936 2.169918 2.156360 0.000000 10 H 2.169918 3.060370 2.495527 1.084958 0.000000 11 H 2.156360 2.495527 2.427547 1.086939 1.751133 12 C 2.536933 2.764583 3.455755 1.508245 2.137934 13 H 2.821386 2.616012 3.794124 2.196235 3.073272 14 C 3.612495 3.988900 4.501265 2.506171 2.634245 15 H 3.937517 4.548783 4.676576 2.766535 2.446338 16 H 4.481429 4.695214 5.441281 3.486435 3.705223 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 2.558200 1.076839 0.000000 14 C 3.170883 1.315655 2.072333 0.000000 15 H 3.466973 2.092463 3.042147 1.074586 0.000000 16 H 4.079388 2.091074 2.415496 1.073292 1.824474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256687 1.511705 -0.109895 2 1 0 1.328084 1.537533 -0.214888 3 6 0 -0.499489 2.137461 -0.986008 4 1 0 -0.079324 2.680730 -1.810796 5 1 0 -1.571849 2.130649 -0.917215 6 6 0 -0.256687 0.731753 1.074557 7 1 0 -1.341627 0.735869 1.079322 8 1 0 0.075398 1.211429 1.991653 9 6 0 0.256687 -0.731753 1.074557 10 1 0 1.341627 -0.735869 1.079322 11 1 0 -0.075398 -1.211429 1.991653 12 6 0 -0.256687 -1.511705 -0.109895 13 1 0 -1.328084 -1.537533 -0.214888 14 6 0 0.499489 -2.137461 -0.986008 15 1 0 1.571849 -2.130649 -0.917215 16 1 0 0.079324 -2.680730 -1.810796 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7445583 2.1865114 1.7838286 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7359946505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691667003 A.U. after 9 cycles Convg = 0.2937D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011005 0.000007145 -0.000022547 2 1 0.000000622 0.000002290 0.000008473 3 6 -0.000013928 -0.000001431 -0.000008857 4 1 0.000005301 0.000003505 0.000005887 5 1 0.000004455 0.000000899 0.000003120 6 6 -0.000013434 -0.000065670 0.000014081 7 1 0.000002835 0.000003169 -0.000015319 8 1 0.000014605 0.000013068 0.000007352 9 6 0.000039600 0.000055819 -0.000002722 10 1 -0.000010365 -0.000000334 0.000012050 11 1 0.000004755 -0.000020357 0.000001053 12 6 -0.000024303 0.000006148 0.000007220 13 1 0.000004547 -0.000004236 -0.000006229 14 6 -0.000011984 0.000011187 -0.000002392 15 1 0.000003771 -0.000003996 0.000000451 16 1 0.000004528 -0.000007205 -0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065670 RMS 0.000016482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038760 RMS 0.000008654 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 1 2 3 4 5 6 7 DE= -2.40D-07 DEPred=-2.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00158 0.00305 0.00570 0.01674 0.02163 Eigenvalues --- 0.03202 0.03202 0.03207 0.04106 0.04317 Eigenvalues --- 0.04914 0.05412 0.05463 0.08821 0.09198 Eigenvalues --- 0.12749 0.13390 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16182 0.21020 0.21963 Eigenvalues --- 0.22000 0.22563 0.27313 0.30872 0.31828 Eigenvalues --- 0.35086 0.35102 0.35220 0.36173 0.36341 Eigenvalues --- 0.36783 0.36938 0.36986 0.37086 0.38188 Eigenvalues --- 0.62984 0.64768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.12520849D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11551 -0.13872 -0.03571 0.04872 0.01020 Iteration 1 RMS(Cart)= 0.00016265 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.08D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03493 -0.00001 0.00000 -0.00002 -0.00002 2.03491 R2 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R3 2.85017 0.00002 0.00001 0.00006 0.00007 2.85024 R4 2.02823 0.00000 0.00001 -0.00002 -0.00001 2.02821 R5 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R6 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R7 2.05402 0.00001 0.00005 -0.00001 0.00004 2.05406 R8 2.93084 -0.00004 -0.00015 -0.00003 -0.00019 2.93066 R9 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R10 2.05402 0.00001 0.00005 -0.00001 0.00004 2.05406 R11 2.85017 0.00002 0.00001 0.00006 0.00007 2.85024 R12 2.03493 -0.00001 0.00000 -0.00002 -0.00002 2.03491 R13 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02823 0.00000 0.00001 -0.00002 -0.00001 2.02821 A1 2.08922 0.00001 -0.00002 0.00005 0.00002 2.08925 A2 2.01267 0.00000 0.00003 -0.00001 0.00002 2.01269 A3 2.18130 -0.00001 -0.00001 -0.00004 -0.00004 2.18125 A4 2.12643 0.00001 0.00001 0.00002 0.00004 2.12646 A5 2.12694 -0.00001 -0.00001 -0.00002 -0.00003 2.12691 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.91969 -0.00001 -0.00003 -0.00009 -0.00012 1.91958 A8 1.90752 0.00000 -0.00001 0.00001 -0.00001 1.90752 A9 1.95552 -0.00001 0.00002 -0.00002 0.00000 1.95552 A10 1.87563 -0.00001 -0.00006 -0.00001 -0.00008 1.87556 A11 1.91196 0.00001 0.00004 0.00000 0.00004 1.91200 A12 1.89157 0.00001 0.00004 0.00012 0.00016 1.89173 A13 1.91196 0.00001 0.00004 0.00000 0.00004 1.91200 A14 1.89157 0.00001 0.00004 0.00012 0.00016 1.89173 A15 1.95552 -0.00001 0.00002 -0.00002 0.00000 1.95552 A16 1.87563 -0.00001 -0.00006 -0.00001 -0.00008 1.87556 A17 1.91969 -0.00001 -0.00003 -0.00009 -0.00012 1.91958 A18 1.90752 0.00000 -0.00001 0.00001 -0.00001 1.90752 A19 2.01267 0.00000 0.00003 -0.00001 0.00002 2.01269 A20 2.18130 -0.00001 -0.00001 -0.00004 -0.00004 2.18125 A21 2.08922 0.00001 -0.00002 0.00005 0.00002 2.08925 A22 2.12694 -0.00001 -0.00001 -0.00002 -0.00003 2.12691 A23 2.12643 0.00001 0.00001 0.00002 0.00004 2.12646 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -0.00187 0.00000 0.00002 -0.00015 -0.00012 -0.00200 D2 3.13655 0.00000 0.00013 -0.00006 0.00007 3.13663 D3 3.13901 -0.00001 -0.00013 -0.00003 -0.00016 3.13885 D4 -0.00575 0.00000 -0.00002 0.00006 0.00004 -0.00571 D5 -3.11037 0.00000 -0.00013 0.00026 0.00013 -3.11024 D6 1.11757 0.00001 -0.00003 0.00032 0.00029 1.11786 D7 -0.97931 -0.00001 -0.00008 0.00018 0.00010 -0.97921 D8 0.03191 0.00000 0.00002 0.00014 0.00016 0.03207 D9 -2.02334 0.00001 0.00012 0.00021 0.00033 -2.02302 D10 2.16297 0.00000 0.00007 0.00006 0.00013 2.16310 D11 1.01545 0.00000 0.00001 -0.00004 -0.00003 1.01542 D12 3.05702 0.00000 -0.00002 0.00002 0.00000 3.05701 D13 -1.12002 0.00001 0.00000 0.00009 0.00009 -1.11993 D14 -3.13227 -0.00001 0.00002 -0.00017 -0.00015 -3.13242 D15 -1.09070 0.00000 -0.00001 -0.00011 -0.00012 -1.09082 D16 1.01545 0.00000 0.00001 -0.00004 -0.00003 1.01542 D17 -1.09070 0.00000 -0.00001 -0.00011 -0.00012 -1.09082 D18 0.95087 0.00000 -0.00004 -0.00006 -0.00010 0.95077 D19 3.05702 0.00000 -0.00002 0.00002 0.00000 3.05701 D20 -0.97931 -0.00001 -0.00008 0.00018 0.00010 -0.97921 D21 2.16297 0.00000 0.00007 0.00006 0.00013 2.16310 D22 -3.11037 0.00000 -0.00013 0.00026 0.00013 -3.11024 D23 0.03191 0.00000 0.00002 0.00014 0.00016 0.03207 D24 1.11757 0.00001 -0.00003 0.00032 0.00029 1.11786 D25 -2.02334 0.00001 0.00012 0.00021 0.00033 -2.02302 D26 -0.00575 0.00000 -0.00002 0.00006 0.00004 -0.00571 D27 3.13901 -0.00001 -0.00013 -0.00003 -0.00016 3.13885 D28 3.13655 0.00000 0.00013 -0.00006 0.00007 3.13663 D29 -0.00187 0.00000 0.00002 -0.00015 -0.00012 -0.00200 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.538503D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.085 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5509 -DE/DX = 0.0 ! ! R9 R(9,10) 1.085 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5082 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7035 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3173 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9791 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8353 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8647 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2997 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9902 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.293 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.0432 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4659 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5472 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.379 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5472 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.379 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0432 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4659 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9902 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.293 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3173 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9791 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7035 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8647 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8353 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2997 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1073 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7113 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.852 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3294 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -178.2109 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 64.0318 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -56.1103 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 1.8282 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -115.9291 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 123.9288 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 58.1809 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 175.1543 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -64.1722 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.4659 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.4925 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1809 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.4925 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.4809 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1543 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1103 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9288 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.2109 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8282 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0318 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9291 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3294 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.852 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7113 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294904 1.584402 -0.040906 2 1 0 -0.118371 1.223096 -1.039843 3 6 0 -0.961919 2.704076 0.139005 4 1 0 -1.339105 3.277228 -0.686333 5 1 0 -1.161758 3.093949 1.120228 6 6 0 0.268386 0.726404 1.064240 7 1 0 0.014799 1.151493 2.029707 8 1 0 1.352629 0.710540 0.989402 9 6 0 -0.248449 -0.733910 0.988315 10 1 0 0.013401 -1.162110 0.026435 11 1 0 0.257633 -1.316789 1.753540 12 6 0 -1.739103 -0.818617 1.201810 13 1 0 -2.097703 -0.388764 2.121709 14 6 0 -2.591345 -1.366305 0.362364 15 1 0 -2.272212 -1.801090 -0.567071 16 1 0 -3.644415 -1.400978 0.566804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076839 0.000000 3 C 1.315655 2.072333 0.000000 4 H 2.091074 2.415496 1.073292 0.000000 5 H 2.092463 3.042147 1.074586 1.824474 0.000000 6 C 1.508245 2.196235 2.506171 3.486435 2.766535 7 H 2.137934 3.073272 2.634245 3.705223 2.446338 8 H 2.130618 2.558200 3.170883 4.079388 3.466973 9 C 2.536933 2.821386 3.612495 4.481429 3.937517 10 H 2.764583 2.616012 3.988900 4.695214 4.548783 11 H 3.455755 3.794124 4.501265 5.441281 4.676576 12 C 3.066685 3.438077 3.760710 4.527807 3.955775 13 H 3.438077 4.063405 3.845358 4.679751 3.742759 14 C 3.760710 3.845358 4.390093 4.922425 4.744675 15 H 3.955775 3.742759 4.744675 5.164710 5.295422 16 H 4.527807 4.679751 4.922425 5.363807 5.164710 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086939 1.751133 0.000000 9 C 1.550936 2.169918 2.156360 0.000000 10 H 2.169918 3.060370 2.495527 1.084958 0.000000 11 H 2.156360 2.495527 2.427547 1.086939 1.751133 12 C 2.536933 2.764583 3.455755 1.508245 2.137934 13 H 2.821386 2.616012 3.794124 2.196235 3.073272 14 C 3.612495 3.988900 4.501265 2.506171 2.634245 15 H 3.937517 4.548783 4.676576 2.766535 2.446338 16 H 4.481429 4.695214 5.441281 3.486435 3.705223 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 2.558200 1.076839 0.000000 14 C 3.170883 1.315655 2.072333 0.000000 15 H 3.466973 2.092463 3.042147 1.074586 0.000000 16 H 4.079388 2.091074 2.415496 1.073292 1.824474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256687 1.511705 -0.109895 2 1 0 1.328084 1.537533 -0.214888 3 6 0 -0.499489 2.137461 -0.986008 4 1 0 -0.079324 2.680730 -1.810796 5 1 0 -1.571849 2.130649 -0.917215 6 6 0 -0.256687 0.731753 1.074557 7 1 0 -1.341627 0.735869 1.079322 8 1 0 0.075398 1.211429 1.991653 9 6 0 0.256687 -0.731753 1.074557 10 1 0 1.341627 -0.735869 1.079322 11 1 0 -0.075398 -1.211429 1.991653 12 6 0 -0.256687 -1.511705 -0.109895 13 1 0 -1.328084 -1.537533 -0.214888 14 6 0 0.499489 -2.137461 -0.986008 15 1 0 1.571849 -2.130649 -0.917215 16 1 0 0.079324 -2.680730 -1.810796 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7445583 2.1865114 1.7838286 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86488 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52382 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35780 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36484 0.37660 Alpha virt. eigenvalues -- 0.38334 0.38906 0.44015 0.50065 0.52806 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84679 0.90494 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94781 1.01699 1.02383 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09193 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19763 1.23003 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48711 1.62136 1.62822 1.65843 Alpha virt. eigenvalues -- 1.72969 1.76960 1.97845 2.18681 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266742 0.398156 0.549011 -0.051151 -0.055064 0.267050 2 H 0.398156 0.461028 -0.040206 -0.002166 0.002328 -0.041267 3 C 0.549011 -0.040206 5.187653 0.396376 0.399977 -0.078345 4 H -0.051151 -0.002166 0.396376 0.467194 -0.021817 0.002631 5 H -0.055064 0.002328 0.399977 -0.021817 0.471994 -0.001963 6 C 0.267050 -0.041267 -0.078345 0.002631 -0.001963 5.458633 7 H -0.050519 0.002267 0.001954 0.000056 0.002358 0.391223 8 H -0.048825 -0.000154 0.000534 -0.000064 0.000080 0.387698 9 C -0.090284 -0.000404 0.000845 -0.000071 0.000001 0.248451 10 H -0.001255 0.001945 0.000080 0.000001 0.000004 -0.041193 11 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045035 12 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090284 13 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 14 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000845 15 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 16 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050519 -0.048825 -0.090284 -0.001255 0.003923 0.001762 2 H 0.002267 -0.000154 -0.000404 0.001945 -0.000024 0.000186 3 C 0.001954 0.000534 0.000845 0.000080 -0.000049 0.000696 4 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 5 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 6 C 0.391223 0.387698 0.248451 -0.041193 -0.045035 -0.090284 7 H 0.500993 -0.023218 -0.041193 0.002907 -0.001294 -0.001255 8 H -0.023218 0.503822 -0.045035 -0.001294 -0.001408 0.003923 9 C -0.041193 -0.045035 5.458633 0.391223 0.387698 0.267050 10 H 0.002907 -0.001294 0.391223 0.500993 -0.023218 -0.050519 11 H -0.001294 -0.001408 0.387698 -0.023218 0.503822 -0.048825 12 C -0.001255 0.003923 0.267050 -0.050519 -0.048825 5.266742 13 H 0.001945 -0.000024 -0.041267 0.002267 -0.000154 0.398156 14 C 0.000080 -0.000049 -0.078345 0.001954 0.000534 0.549011 15 H 0.000004 0.000000 -0.001963 0.002358 0.000080 -0.055064 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051151 13 14 15 16 1 C 0.000186 0.000696 0.000027 0.000006 2 H 0.000019 0.000060 0.000028 0.000001 3 C 0.000060 -0.000064 0.000000 0.000004 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000028 0.000000 0.000000 0.000000 6 C -0.000404 0.000845 0.000001 -0.000071 7 H 0.001945 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041267 -0.078345 -0.001963 0.002631 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000154 0.000534 0.000080 -0.000064 12 C 0.398156 0.549011 -0.055064 -0.051151 13 H 0.461028 -0.040206 0.002328 -0.002166 14 C -0.040206 5.187653 0.399977 0.396376 15 H 0.002328 0.399977 0.471994 -0.021817 16 H -0.002166 0.396376 -0.021817 0.467194 Mulliken atomic charges: 1 1 C -0.190460 2 H 0.218204 3 C -0.418527 4 H 0.209000 5 H 0.202047 6 C -0.457970 7 H 0.213690 8 H 0.224015 9 C -0.457970 10 H 0.213690 11 H 0.224015 12 C -0.190460 13 H 0.218204 14 C -0.418527 15 H 0.202047 16 H 0.209000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027744 3 C -0.007479 6 C -0.020265 9 C -0.020265 12 C 0.027744 14 C -0.007479 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3804 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3016 YY= -41.8023 ZZ= -38.3901 XY= 0.1599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5297 YY= -2.9710 ZZ= 0.4413 XY= 0.1599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2378 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9284 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1562 XYZ= 0.7354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9585 YYYY= -702.8950 ZZZZ= -250.3025 XXXY= 34.7197 XXXZ= 0.0000 YYYX= 40.9869 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1835 XXZZ= -62.3043 YYZZ= -134.0382 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5253 N-N= 2.187359946505D+02 E-N=-9.757230061428D+02 KE= 2.312792839039D+02 Symmetry A KE= 1.166986949838D+02 Symmetry B KE= 1.145805889201D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Gauche_2||0,1|C,-0.2949 035067,1.5844024202,-0.0409059992|H,-0.118370655,1.2230955022,-1.03984 34403|C,-0.9619190995,2.704076459,0.1390052144|H,-1.3391045471,3.27722 81546,-0.6863330427|H,-1.1617583255,3.093948964,1.1202279331|C,0.26838 55406,0.7264043917,1.0642397706|H,0.0147985517,1.1514934831,2.02970695 79|H,1.3526290331,0.7105396275,0.9894017741|C,-0.2484494409,-0.7339101 543,0.9883147433|H,0.013401144,-1.1621104154,0.0264349202|H,0.25763312 83,-1.3167888536,1.7535396923|C,-1.7391025693,-0.818617421,1.201810106 5|H,-2.097703422,-0.3887635376,2.121708805|C,-2.5913446809,-1.36630459 39,0.3623638945|H,-2.2722118204,-1.8010900797,-0.5670714765|H,-3.64441 48558,-1.4009779071,0.5668044348||Version=IA32W-G09RevB.01|State=1-A|H F=-231.691667|RMSD=2.937e-009|RMSF=1.648e-005|Dipole=0.1297539,-0.0488 512,0.0563283|Quadrupole=-0.042842,-1.3963857,1.4392277,-1.0953083,-0. 0955181,1.0275299|PG=C02 [X(C6H10)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 15:33:00 2011.