Entering Link 1 = C:\G09W\l1.exe PID= 3696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\GAUCHE_1_OPT_SL2010. 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.46001 0.61748 -1.01248 C -0.46001 -0.61748 -1.01248 C -1.34886 -0.59543 0.24492 C -1.71085 0.58754 0.79818 C 1.71085 -0.58754 0.79818 C 1.34886 0.59543 0.24492 H 1.07759 0.60216 -1.88614 H -1.07759 -0.60216 -1.88614 H -1.68063 -1.51414 0.68175 H -2.32842 0.60287 1.67183 H 2.32842 -0.60287 1.67183 H 1.68063 1.51414 0.68175 H 1.37908 -1.50625 0.36135 H -1.37908 1.50625 0.36135 H 0.13589 -1.50619 -1.01248 H -0.13589 1.50619 -1.01248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 60.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 60.0 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -150.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -90.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 90.0 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 150.0 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -150.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -90.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 90.0 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 150.0 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -30.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9999 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 0.460015 0.617484 -1.012484 2 6 0 -0.460015 -0.617484 -1.012484 3 6 0 -1.348861 -0.595434 0.244921 4 6 0 -1.710847 0.587545 0.798179 5 6 0 1.710847 -0.587545 0.798179 6 6 0 1.348861 0.595434 0.244921 7 1 0 1.077589 0.602163 -1.886135 8 1 0 -1.077589 -0.602163 -1.886135 9 1 0 -1.680629 -1.514136 0.681746 10 1 0 -2.328423 0.602866 1.671829 11 1 0 2.328423 -0.602866 1.671829 12 1 0 1.680629 1.514136 0.681746 13 1 0 1.379080 -1.506247 0.361352 14 1 0 -1.379080 1.506247 0.361352 15 1 0 0.135894 -1.506187 -1.012484 16 1 0 -0.135894 1.506187 -1.012484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.827019 2.509019 1.355200 0.000000 5 C 2.509019 2.827019 3.109336 3.617848 0.000000 6 C 1.540000 2.514809 2.948875 3.109336 1.355200 7 H 1.070000 2.148263 3.444314 3.870547 3.003658 8 H 2.148263 1.070000 2.148263 3.003658 3.870547 9 H 3.463607 2.272510 1.070000 2.105120 3.517703 10 H 3.870547 3.490808 2.105120 1.070000 4.300703 11 H 3.490808 3.870547 3.944431 4.300703 1.070000 12 H 2.272510 3.463607 3.717379 3.517703 2.105120 13 H 2.691159 2.461624 2.878332 3.757982 1.070000 14 H 2.461624 2.691159 2.105120 1.070000 3.757982 15 H 2.148263 1.070000 2.148263 3.327561 2.569607 16 H 1.070000 2.148263 2.732977 2.569607 3.327561 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 3.444314 2.468846 0.000000 9 H 3.717379 4.322095 2.790944 0.000000 10 H 3.944431 4.925447 3.959266 2.425200 0.000000 11 H 2.105120 3.959266 4.925447 4.228850 4.810406 12 H 1.070000 2.790944 4.322095 4.524211 4.228850 13 H 2.105120 3.096367 3.450187 3.076448 4.462206 14 H 2.878332 3.450187 3.096367 3.052261 1.853294 15 H 2.732977 2.468846 1.747303 2.483995 4.210285 16 H 2.148263 1.747303 2.468846 3.791962 3.581719 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 1.853294 3.052261 0.000000 14 H 4.462206 3.076448 4.084430 0.000000 15 H 3.581719 3.791962 1.852819 3.641061 0.000000 16 H 4.210285 2.483995 3.641061 1.852819 3.024610 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 -0.628702 -0.444560 1.012484 2 6 0 0.628702 0.444560 1.012484 3 6 0 0.628702 1.333679 -0.244921 4 6 0 -0.544935 1.724892 -0.798179 5 6 0 0.544935 -1.724892 -0.798179 6 6 0 -0.628702 -1.333679 -0.244921 7 1 0 -0.628702 -1.062324 1.886135 8 1 0 0.628702 1.062324 1.886135 9 1 0 1.555350 1.642561 -0.681746 10 1 0 -0.544935 2.342658 -1.671829 11 1 0 0.544935 -2.342658 -1.671829 12 1 0 -1.555350 -1.642561 -0.681746 13 1 0 1.471583 -1.416011 -0.361352 14 1 0 -1.471583 1.416011 -0.361352 15 1 0 1.502354 -0.173205 1.012484 16 1 0 -1.502354 0.173205 1.012484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1272291 2.7616258 2.5365754 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2240599558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.667355671 A.U. after 11 cycles Convg = 0.7081D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17357 -11.17334 -11.16564 -11.16549 -11.15318 Alpha occ. eigenvalues -- -11.15318 -1.10243 -1.02592 -0.96033 -0.88145 Alpha occ. eigenvalues -- -0.76172 -0.72465 -0.66826 -0.65072 -0.59801 Alpha occ. eigenvalues -- -0.56197 -0.54762 -0.54706 -0.49542 -0.46853 Alpha occ. eigenvalues -- -0.46690 -0.36728 -0.32771 Alpha virt. eigenvalues -- 0.16699 0.20568 0.27369 0.27737 0.31557 Alpha virt. eigenvalues -- 0.33670 0.35009 0.36448 0.37027 0.39349 Alpha virt. eigenvalues -- 0.40777 0.40885 0.43809 0.51063 0.52055 Alpha virt. eigenvalues -- 0.55663 0.62486 0.90677 0.90906 0.94134 Alpha virt. eigenvalues -- 0.95838 0.95922 1.01242 1.02434 1.06344 Alpha virt. eigenvalues -- 1.06494 1.09395 1.09748 1.16158 1.16297 Alpha virt. eigenvalues -- 1.18942 1.24016 1.29361 1.33370 1.33444 Alpha virt. eigenvalues -- 1.36865 1.39683 1.40425 1.42373 1.46016 Alpha virt. eigenvalues -- 1.46807 1.50382 1.55393 1.61721 1.71762 Alpha virt. eigenvalues -- 1.73466 1.84388 2.06814 2.09245 2.21589 Alpha virt. eigenvalues -- 2.56842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449881 0.262107 -0.083174 -0.015967 -0.086318 0.273016 2 C 0.262107 5.449881 0.273016 -0.086318 -0.015967 -0.083174 3 C -0.083174 0.273016 5.276890 0.541964 -0.004831 -0.004910 4 C -0.015967 -0.086318 0.541964 5.227506 -0.000983 -0.004831 5 C -0.086318 -0.015967 -0.004831 -0.000983 5.227506 0.541964 6 C 0.273016 -0.083174 -0.004910 -0.004831 0.541964 5.276890 7 H 0.388478 -0.040989 0.003755 0.000244 -0.000413 -0.041276 8 H -0.040989 0.388478 -0.041276 -0.000413 0.000244 0.003755 9 H 0.001999 -0.031726 0.403052 -0.039422 -0.000075 -0.000007 10 H 0.000146 0.002549 -0.048763 0.395432 -0.000002 -0.000083 11 H 0.002549 0.000146 -0.000083 -0.000002 0.395432 -0.048763 12 H -0.031726 0.001999 -0.000007 -0.000075 -0.039422 0.403052 13 H -0.002692 -0.003387 -0.000327 0.000033 0.400766 -0.054041 14 H -0.003387 -0.002692 -0.054041 0.400766 0.000033 -0.000327 15 H -0.041479 0.387900 -0.047297 0.002831 -0.001971 -0.002724 16 H 0.387900 -0.041479 -0.002724 -0.001971 0.002831 -0.047297 7 8 9 10 11 12 1 C 0.388478 -0.040989 0.001999 0.000146 0.002549 -0.031726 2 C -0.040989 0.388478 -0.031726 0.002549 0.000146 0.001999 3 C 0.003755 -0.041276 0.403052 -0.048763 -0.000083 -0.000007 4 C 0.000244 -0.000413 -0.039422 0.395432 -0.000002 -0.000075 5 C -0.000413 0.000244 -0.000075 -0.000002 0.395432 -0.039422 6 C -0.041276 0.003755 -0.000007 -0.000083 -0.048763 0.403052 7 H 0.481837 -0.000100 -0.000024 -0.000001 -0.000060 0.000716 8 H -0.000100 0.481837 0.000716 -0.000060 -0.000001 -0.000024 9 H -0.000024 0.000716 0.444933 -0.001556 0.000003 0.000004 10 H -0.000001 -0.000060 -0.001556 0.461498 -0.000001 0.000003 11 H -0.000060 -0.000001 0.000003 -0.000001 0.461498 -0.001556 12 H 0.000716 -0.000024 0.000004 0.000003 -0.001556 0.444933 13 H 0.000226 0.000152 -0.000020 0.000001 -0.019138 0.001919 14 H 0.000152 0.000226 0.001919 -0.019138 0.000001 -0.000020 15 H -0.002341 -0.024847 -0.001638 -0.000042 0.000019 -0.000015 16 H -0.024847 -0.002341 -0.000015 0.000019 -0.000042 -0.001638 13 14 15 16 1 C -0.002692 -0.003387 -0.041479 0.387900 2 C -0.003387 -0.002692 0.387900 -0.041479 3 C -0.000327 -0.054041 -0.047297 -0.002724 4 C 0.000033 0.400766 0.002831 -0.001971 5 C 0.400766 0.000033 -0.001971 0.002831 6 C -0.054041 -0.000327 -0.002724 -0.047297 7 H 0.000226 0.000152 -0.002341 -0.024847 8 H 0.000152 0.000226 -0.024847 -0.002341 9 H -0.000020 0.001919 -0.001638 -0.000015 10 H 0.000001 -0.019138 -0.000042 0.000019 11 H -0.019138 0.000001 0.000019 -0.000042 12 H 0.001919 -0.000020 -0.000015 -0.001638 13 H 0.469381 -0.000007 0.001281 0.000038 14 H -0.000007 0.469381 0.000038 0.001281 15 H 0.001281 0.000038 0.508911 0.003295 16 H 0.000038 0.001281 0.003295 0.508911 Mulliken atomic charges: 1 1 C -0.460345 2 C -0.460345 3 C -0.211245 4 C -0.418795 5 C -0.418795 6 C -0.211245 7 H 0.234641 8 H 0.234641 9 H 0.221854 10 H 0.209997 11 H 0.209997 12 H 0.221854 13 H 0.205814 14 H 0.205814 15 H 0.218079 16 H 0.218079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007625 2 C -0.007625 3 C 0.010609 4 C -0.002984 5 C -0.002984 6 C 0.010609 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 610.9453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3545 Tot= 0.3545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1270 YY= -41.7158 ZZ= -38.5562 XY= 0.3805 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6727 YY= -2.9161 ZZ= 0.2435 XY= 0.3805 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6642 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2134 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3744 XYZ= -0.5277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.9090 YYYY= -491.9927 ZZZZ= -212.0106 XXXY= -1.4588 XXXZ= 0.0000 YYYX= -0.6290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -99.9724 XXZZ= -65.6751 YYZZ= -97.1674 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1638 N-N= 2.272240599558D+02 E-N=-9.926688396495D+02 KE= 2.311667254329D+02 Symmetry A KE= 1.165735499694D+02 Symmetry B KE= 1.145931754635D+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 0.008148073 -0.007963687 0.019443371 2 6 -0.008148073 0.007963687 0.019443371 3 6 -0.010477628 0.052956412 0.006009772 4 6 0.004991779 -0.052165574 -0.017120419 5 6 -0.004991779 0.052165574 -0.017120419 6 6 0.010477628 -0.052956412 0.006009772 7 1 0.005573058 0.003246191 -0.009826665 8 1 -0.005573058 -0.003246191 -0.009826665 9 1 0.000152562 -0.003451772 -0.001402078 10 1 -0.001376065 0.004709040 0.001119596 11 1 0.001376065 -0.004709040 0.001119596 12 1 -0.000152562 0.003451772 -0.001402078 13 1 0.005452647 -0.002178593 0.008133228 14 1 -0.005452647 0.002178593 0.008133228 15 1 -0.000143476 -0.007225400 -0.006356805 16 1 0.000143476 0.007225400 -0.006356805 ------------------------------------------------------------------- Cartesian Forces: Max 0.052956412 RMS 0.016916533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043451444 RMS 0.014619629 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-5.05102776D-02 EMin= 2.36823087D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.24656910 RMS(Int)= 0.01444145 Iteration 2 RMS(Cart)= 0.02798071 RMS(Int)= 0.00058802 Iteration 3 RMS(Cart)= 0.00042407 RMS(Int)= 0.00055297 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00055297 ClnCor: largest displacement from symmetrization is 2.79D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01417 0.00000 0.03176 0.03176 2.94194 R2 2.91018 0.00442 0.00000 0.00990 0.00990 2.92008 R3 2.02201 0.01119 0.00000 0.01992 0.01992 2.04193 R4 2.02201 0.00592 0.00000 0.01054 0.01054 2.03255 R5 2.91018 0.00442 0.00000 0.00990 0.00990 2.92008 R6 2.02201 0.01119 0.00000 0.01992 0.01992 2.04193 R7 2.02201 0.00592 0.00000 0.01054 0.01054 2.03255 R8 2.56096 -0.04225 0.00000 -0.05390 -0.05390 2.50706 R9 2.02201 0.00234 0.00000 0.00417 0.00417 2.02618 R10 2.02201 0.00178 0.00000 0.00316 0.00316 2.02517 R11 2.02201 -0.00314 0.00000 -0.00559 -0.00559 2.01642 R12 2.56096 -0.04225 0.00000 -0.05390 -0.05390 2.50706 R13 2.02201 0.00178 0.00000 0.00316 0.00316 2.02517 R14 2.02201 -0.00314 0.00000 -0.00559 -0.00559 2.01642 R15 2.02201 0.00234 0.00000 0.00417 0.00417 2.02618 A1 1.91063 0.04345 0.00000 0.13145 0.13077 2.04140 A2 1.91063 -0.00971 0.00000 -0.02305 -0.02273 1.88790 A3 1.91063 -0.01076 0.00000 -0.02080 -0.02235 1.88828 A4 1.91063 -0.01497 0.00000 -0.04365 -0.04410 1.86653 A5 1.91063 -0.01032 0.00000 -0.01568 -0.01732 1.89331 A6 1.91063 0.00232 0.00000 -0.02827 -0.02979 1.88085 A7 1.91063 0.04345 0.00000 0.13145 0.13077 2.04140 A8 1.91063 -0.00971 0.00000 -0.02305 -0.02273 1.88790 A9 1.91063 -0.01076 0.00000 -0.02080 -0.02235 1.88828 A10 1.91063 -0.01497 0.00000 -0.04365 -0.04410 1.86653 A11 1.91063 -0.01032 0.00000 -0.01568 -0.01732 1.89331 A12 1.91063 0.00232 0.00000 -0.02827 -0.02979 1.88085 A13 2.09440 0.03824 0.00000 0.10637 0.10623 2.20062 A14 2.09440 -0.02198 0.00000 -0.06343 -0.06356 2.03083 A15 2.09440 -0.01625 0.00000 -0.04294 -0.04309 2.05131 A16 2.09440 -0.00012 0.00000 -0.00043 -0.00043 2.09396 A17 2.09440 0.00969 0.00000 0.03464 0.03463 2.12903 A18 2.09440 -0.00957 0.00000 -0.03421 -0.03421 2.06019 A19 2.09440 -0.00012 0.00000 -0.00043 -0.00043 2.09396 A20 2.09440 0.00969 0.00000 0.03464 0.03463 2.12903 A21 2.09440 -0.00957 0.00000 -0.03421 -0.03421 2.06019 A22 2.09440 0.03824 0.00000 0.10637 0.10623 2.20062 A23 2.09440 -0.02198 0.00000 -0.06343 -0.06356 2.03083 A24 2.09440 -0.01625 0.00000 -0.04294 -0.04309 2.05131 D1 1.04720 0.00432 0.00000 0.03738 0.03745 1.08464 D2 -3.14159 0.00665 0.00000 0.05030 0.05032 -3.09127 D3 -1.04720 -0.00305 0.00000 -0.01117 -0.01116 -1.05835 D4 -3.14159 0.00665 0.00000 0.05030 0.05032 -3.09127 D5 -1.04720 0.00897 0.00000 0.06322 0.06319 -0.98401 D6 1.04720 -0.00072 0.00000 0.00174 0.00171 1.04891 D7 -1.04720 -0.00305 0.00000 -0.01117 -0.01116 -1.05835 D8 1.04720 -0.00072 0.00000 0.00174 0.00171 1.04891 D9 -3.14159 -0.01042 0.00000 -0.05973 -0.05976 3.08183 D10 0.52360 0.00248 0.00000 0.03309 0.03234 0.55594 D11 -2.61799 -0.00021 0.00000 0.00079 0.00019 -2.61781 D12 -1.57080 -0.00307 0.00000 0.00755 0.00825 -1.56255 D13 1.57080 -0.00576 0.00000 -0.02474 -0.02391 1.54688 D14 2.61799 0.00959 0.00000 0.07850 0.07835 2.69635 D15 -0.52360 0.00690 0.00000 0.04621 0.04619 -0.47740 D16 0.52360 0.00248 0.00000 0.03309 0.03234 0.55594 D17 -2.61799 -0.00021 0.00000 0.00079 0.00019 -2.61781 D18 -1.57080 -0.00307 0.00000 0.00755 0.00825 -1.56255 D19 1.57080 -0.00576 0.00000 -0.02474 -0.02391 1.54688 D20 2.61799 0.00959 0.00000 0.07850 0.07835 2.69635 D21 -0.52360 0.00690 0.00000 0.04621 0.04619 -0.47740 D22 3.14159 -0.00185 0.00000 -0.02102 -0.02112 3.12047 D23 0.00000 -0.00152 0.00000 -0.01786 -0.01796 -0.01796 D24 0.00000 0.00084 0.00000 0.01127 0.01137 0.01137 D25 -3.14159 0.00117 0.00000 0.01443 0.01453 -3.12706 D26 3.14159 -0.00185 0.00000 -0.02102 -0.02112 3.12047 D27 0.00000 0.00084 0.00000 0.01127 0.01137 0.01137 D28 0.00000 -0.00152 0.00000 -0.01786 -0.01796 -0.01796 D29 -3.14159 0.00117 0.00000 0.01443 0.01453 -3.12706 Item Value Threshold Converged? Maximum Force 0.043451 0.000450 NO RMS Force 0.014620 0.000300 NO Maximum Displacement 0.672052 0.001800 NO RMS Displacement 0.251456 0.001200 NO Predicted change in Energy=-2.689503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550689 0.550141 -0.992020 2 6 0 -0.550689 -0.550141 -0.992020 3 6 0 -1.548762 -0.542438 0.187624 4 6 0 -1.972389 0.528737 0.845806 5 6 0 1.972389 -0.528737 0.845806 6 6 0 1.548762 0.542438 0.187624 7 1 0 1.131825 0.445161 -1.896912 8 1 0 -1.131825 -0.445161 -1.896912 9 1 0 -1.952332 -1.493031 0.475952 10 1 0 -2.684058 0.422460 1.639981 11 1 0 2.684058 -0.422460 1.639981 12 1 0 1.952332 1.493031 0.475952 13 1 0 1.627867 -1.510484 0.609042 14 1 0 -1.627867 1.510484 0.609042 15 1 0 -0.066376 -1.510023 -1.022549 16 1 0 0.066376 1.510023 -1.022549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556808 0.000000 3 C 2.644424 1.545241 0.000000 4 C 3.121536 2.561799 1.326680 0.000000 5 C 2.561799 3.121536 3.582163 4.084057 0.000000 6 C 1.545241 2.644424 3.282013 3.582163 1.326680 7 H 1.080542 2.154138 3.536409 4.143143 3.029443 8 H 2.154138 1.080542 2.128048 3.029443 4.143143 9 H 3.548888 2.237987 1.072207 2.055417 4.058335 10 H 4.172208 3.524861 2.080689 1.071672 4.818504 11 H 3.524861 4.172208 4.476661 4.818504 1.071672 12 H 2.237987 3.548888 4.060039 4.058335 2.055417 13 H 2.823099 2.869105 3.347488 4.144432 1.067043 14 H 2.869105 2.823099 2.097221 1.067043 4.144432 15 H 2.150808 1.075577 2.144343 3.358598 2.934320 16 H 1.075577 2.150808 2.878503 2.934320 3.358598 6 7 8 9 10 6 C 0.000000 7 H 2.128048 0.000000 8 H 3.536409 2.432445 0.000000 9 H 4.060039 4.347309 2.720615 0.000000 10 H 4.476661 5.202989 3.958763 2.357857 0.000000 11 H 2.080689 3.958763 5.202989 4.898693 5.434202 12 H 1.072207 2.720615 4.347309 4.915583 4.898693 13 H 2.097221 3.217205 3.876934 3.582714 4.836507 14 H 3.347488 3.876934 3.217205 3.023919 1.833623 15 H 2.878503 2.454168 1.741731 2.408863 4.204261 16 H 2.144343 1.741731 2.454168 3.916506 3.979541 11 12 13 14 15 11 H 0.000000 12 H 2.357857 0.000000 13 H 1.833623 3.023919 0.000000 14 H 4.836507 3.582714 4.441401 0.000000 15 H 3.979541 3.916506 2.352136 3.771446 0.000000 16 H 4.204261 2.408863 3.771446 2.352136 3.022962 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 -0.545450 -0.555336 0.994367 2 6 0 0.545450 0.555336 0.994367 3 6 0 0.529280 1.553308 -0.185277 4 6 0 -0.545450 1.967833 -0.843459 5 6 0 0.545450 -1.967833 -0.843459 6 6 0 -0.529280 -1.553308 -0.185277 7 1 0 -0.435543 -1.135561 1.899259 8 1 0 0.435543 1.135561 1.899259 9 1 0 1.476415 1.964927 -0.473606 10 1 0 -0.445213 2.680377 -1.637635 11 1 0 0.445213 -2.680377 -1.637635 12 1 0 -1.476415 -1.964927 -0.473606 13 1 0 1.524239 -1.614995 -0.606695 14 1 0 -1.524239 1.614995 -0.606695 15 1 0 1.509406 0.079183 1.024895 16 1 0 -1.509406 -0.079183 1.024895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4305032 2.2578479 2.0544074 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7165180639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.682033240 A.U. after 12 cycles Convg = 0.7195D-08 -V/T = 2.0023 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 0.000963228 -0.002581396 0.016129598 2 6 -0.000963228 0.002581396 0.016129598 3 6 0.006045094 0.018073586 0.000610766 4 6 0.005629879 -0.017358651 -0.010202838 5 6 -0.005629879 0.017358651 -0.010202838 6 6 -0.006045094 -0.018073586 0.000610766 7 1 -0.000382525 0.001046044 -0.005346569 8 1 0.000382525 -0.001046044 -0.005346569 9 1 0.001526387 -0.004319395 -0.002389466 10 1 -0.000983650 0.003234157 0.000925675 11 1 0.000983650 -0.003234157 0.000925675 12 1 -0.001526387 0.004319395 -0.002389466 13 1 -0.000885007 -0.004870464 0.001764019 14 1 0.000885007 0.004870464 0.001764019 15 1 0.000294177 -0.006370633 -0.001491184 16 1 -0.000294177 0.006370633 -0.001491184 ------------------------------------------------------------------- Cartesian Forces: Max 0.018073586 RMS 0.007093897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015534065 RMS 0.004828978 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= -1.47D-02 DEPred=-2.69D-02 R= 5.46D-01 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0656D+00 Trust test= 5.46D-01 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01228 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03543 Eigenvalues --- 0.03561 0.05234 0.05549 0.09872 0.09896 Eigenvalues --- 0.13198 0.13207 0.15533 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16078 0.21679 0.22001 Eigenvalues --- 0.22080 0.26111 0.28459 0.28519 0.36409 Eigenvalues --- 0.36857 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44390 Eigenvalues --- 0.51522 0.53930 RFO step: Lambda=-5.04400988D-03 EMin= 2.36753930D-03 Quartic linear search produced a step of -0.10006. Iteration 1 RMS(Cart)= 0.07933470 RMS(Int)= 0.00177572 Iteration 2 RMS(Cart)= 0.00230105 RMS(Int)= 0.00009268 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00009264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009264 ClnCor: largest displacement from symmetrization is 6.66D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94194 -0.00883 -0.00318 -0.01859 -0.02177 2.92017 R2 2.92008 -0.01553 -0.00099 -0.04543 -0.04642 2.87366 R3 2.04193 0.00417 -0.00199 0.01557 0.01358 2.05550 R4 2.03255 0.00586 -0.00105 0.01695 0.01590 2.04844 R5 2.92008 -0.01553 -0.00099 -0.04543 -0.04642 2.87366 R6 2.04193 0.00417 -0.00199 0.01557 0.01358 2.05550 R7 2.03255 0.00586 -0.00105 0.01695 0.01590 2.04844 R8 2.50706 -0.01297 0.00539 -0.03697 -0.03157 2.47549 R9 2.02618 0.00261 -0.00042 0.00741 0.00699 2.03317 R10 2.02517 0.00102 -0.00032 0.00332 0.00301 2.02817 R11 2.01642 0.00438 0.00056 0.00886 0.00942 2.02583 R12 2.50706 -0.01297 0.00539 -0.03697 -0.03157 2.47549 R13 2.02517 0.00102 -0.00032 0.00332 0.00301 2.02817 R14 2.01642 0.00438 0.00056 0.00886 0.00942 2.02583 R15 2.02618 0.00261 -0.00042 0.00741 0.00699 2.03317 A1 2.04140 -0.01074 -0.01308 -0.00801 -0.02101 2.02039 A2 1.88790 0.00079 0.00227 -0.01302 -0.01074 1.87717 A3 1.88828 0.00560 0.00224 0.02404 0.02653 1.91481 A4 1.86653 0.00528 0.00441 0.01075 0.01504 1.88157 A5 1.89331 0.00210 0.00173 0.00263 0.00463 1.89795 A6 1.88085 -0.00277 0.00298 -0.01835 -0.01516 1.86569 A7 2.04140 -0.01074 -0.01308 -0.00801 -0.02101 2.02039 A8 1.88790 0.00079 0.00227 -0.01302 -0.01074 1.87717 A9 1.88828 0.00560 0.00224 0.02404 0.02653 1.91481 A10 1.86653 0.00528 0.00441 0.01075 0.01504 1.88157 A11 1.89331 0.00210 0.00173 0.00263 0.00463 1.89795 A12 1.88085 -0.00277 0.00298 -0.01835 -0.01516 1.86569 A13 2.20062 -0.00152 -0.01063 0.02261 0.01199 2.21261 A14 2.03083 -0.00378 0.00636 -0.03866 -0.03229 1.99854 A15 2.05131 0.00530 0.00431 0.01615 0.02047 2.07178 A16 2.09396 0.00273 0.00004 0.01481 0.01480 2.10876 A17 2.12903 0.00126 -0.00347 0.01581 0.01229 2.14132 A18 2.06019 -0.00399 0.00342 -0.03057 -0.02720 2.03299 A19 2.09396 0.00273 0.00004 0.01481 0.01480 2.10876 A20 2.12903 0.00126 -0.00347 0.01581 0.01229 2.14132 A21 2.06019 -0.00399 0.00342 -0.03057 -0.02720 2.03299 A22 2.20062 -0.00152 -0.01063 0.02261 0.01199 2.21261 A23 2.03083 -0.00378 0.00636 -0.03866 -0.03229 1.99854 A24 2.05131 0.00530 0.00431 0.01615 0.02047 2.07178 D1 1.08464 -0.00016 -0.00375 0.02957 0.02564 1.11028 D2 -3.09127 0.00006 -0.00503 0.02797 0.02293 -3.06835 D3 -1.05835 0.00018 0.00112 0.01218 0.01321 -1.04515 D4 -3.09127 0.00006 -0.00503 0.02797 0.02293 -3.06835 D5 -0.98401 0.00027 -0.00632 0.02637 0.02021 -0.96379 D6 1.04891 0.00040 -0.00017 0.01058 0.01050 1.05941 D7 -1.05835 0.00018 0.00112 0.01218 0.01321 -1.04515 D8 1.04891 0.00040 -0.00017 0.01058 0.01050 1.05941 D9 3.08183 0.00053 0.00598 -0.00521 0.00078 3.08261 D10 0.55594 -0.00164 -0.00324 -0.08798 -0.09115 0.46479 D11 -2.61781 -0.00158 -0.00002 -0.08360 -0.08365 -2.70146 D12 -1.56255 0.00036 -0.00083 -0.07404 -0.07483 -1.63738 D13 1.54688 0.00043 0.00239 -0.06966 -0.06733 1.47956 D14 2.69635 -0.00020 -0.00784 -0.05953 -0.06732 2.62902 D15 -0.47740 -0.00014 -0.00462 -0.05515 -0.05982 -0.53722 D16 0.55594 -0.00164 -0.00324 -0.08798 -0.09115 0.46479 D17 -2.61781 -0.00158 -0.00002 -0.08360 -0.08365 -2.70146 D18 -1.56255 0.00036 -0.00083 -0.07404 -0.07483 -1.63738 D19 1.54688 0.00043 0.00239 -0.06966 -0.06733 1.47956 D20 2.69635 -0.00020 -0.00784 -0.05953 -0.06732 2.62902 D21 -0.47740 -0.00014 -0.00462 -0.05515 -0.05982 -0.53722 D22 3.12047 -0.00045 0.00211 -0.01023 -0.00805 3.11242 D23 -0.01796 -0.00116 0.00180 -0.03000 -0.02814 -0.04610 D24 0.01137 -0.00037 -0.00114 -0.01376 -0.01497 -0.00360 D25 -3.12706 -0.00108 -0.00145 -0.03353 -0.03505 3.12108 D26 3.12047 -0.00045 0.00211 -0.01023 -0.00805 3.11242 D27 0.01137 -0.00037 -0.00114 -0.01376 -0.01497 -0.00360 D28 -0.01796 -0.00116 0.00180 -0.03000 -0.02814 -0.04610 D29 -3.12706 -0.00108 -0.00145 -0.03353 -0.03505 3.12108 Item Value Threshold Converged? Maximum Force 0.015534 0.000450 NO RMS Force 0.004829 0.000300 NO Maximum Displacement 0.282064 0.001800 NO RMS Displacement 0.078996 0.001200 NO Predicted change in Energy=-2.799380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531110 0.561159 -0.997084 2 6 0 -0.531110 -0.561159 -0.997084 3 6 0 -1.509665 -0.544962 0.166800 4 6 0 -1.879962 0.499378 0.865554 5 6 0 1.879962 -0.499378 0.865554 6 6 0 1.509665 0.544962 0.166800 7 1 0 1.105701 0.469033 -1.916054 8 1 0 -1.105701 -0.469033 -1.916054 9 1 0 -1.940377 -1.502646 0.401119 10 1 0 -2.601188 0.405388 1.654790 11 1 0 2.601188 -0.405388 1.654790 12 1 0 1.940377 1.502646 0.401119 13 1 0 1.478605 -1.479379 0.698973 14 1 0 -1.478605 1.479379 0.698973 15 1 0 -0.041587 -1.527852 -1.027174 16 1 0 0.041587 1.527852 -1.027174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545287 0.000000 3 C 2.596708 1.520676 0.000000 4 C 3.047378 2.532501 1.309971 0.000000 5 C 2.532501 3.047378 3.461200 3.890315 0.000000 6 C 1.520676 2.596708 3.210029 3.461200 1.309971 7 H 1.087726 2.141251 3.493796 4.080742 3.045430 8 H 2.141251 1.087726 2.123025 3.045430 4.080742 9 H 3.510344 2.197135 1.075907 2.056076 3.977090 10 H 4.107066 3.500267 2.075741 1.073263 4.639203 11 H 3.500267 4.107066 4.374094 4.639203 1.073263 12 H 2.197135 3.510344 4.018755 3.977090 2.056076 13 H 2.817473 2.785443 3.175861 3.901692 1.072026 14 H 2.785443 2.817473 2.093354 1.072026 3.901692 15 H 2.166300 1.083989 2.132345 3.327417 2.886613 16 H 1.083989 2.166300 2.851055 2.886613 3.327417 6 7 8 9 10 6 C 0.000000 7 H 2.123025 0.000000 8 H 3.493796 2.402138 0.000000 9 H 4.018755 4.305276 2.671017 0.000000 10 H 4.374094 5.147427 3.968881 2.376753 0.000000 11 H 2.075741 3.968881 5.147427 4.837508 5.265175 12 H 1.075907 2.671017 4.305276 4.908364 4.837508 13 H 2.093354 3.282337 3.812848 3.432011 4.594631 14 H 3.175861 3.812848 3.282337 3.032230 1.824071 15 H 2.851055 2.468588 1.744576 2.376144 4.181136 16 H 2.132345 1.744576 2.468588 3.892572 3.929010 11 12 13 14 15 11 H 0.000000 12 H 2.376753 0.000000 13 H 1.824071 3.032230 0.000000 14 H 4.594631 3.432011 4.183221 0.000000 15 H 3.929010 3.892572 2.300635 3.753404 0.000000 16 H 4.181136 2.376144 3.753404 2.300635 3.056835 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 -0.547371 -0.545311 0.998096 2 6 0 0.547371 0.545311 0.998096 3 6 0 0.506113 1.523129 -0.165788 4 6 0 -0.547371 1.866554 -0.864542 5 6 0 0.547371 -1.866554 -0.864542 6 6 0 -0.506113 -1.523129 -0.165788 7 1 0 -0.440556 -1.117353 1.917066 8 1 0 0.440556 1.117353 1.917066 9 1 0 1.452449 1.978232 -0.400107 10 1 0 -0.471886 2.589950 -1.653778 11 1 0 0.471886 -2.589950 -1.653778 12 1 0 -1.452449 -1.978232 -0.400107 13 1 0 1.516769 -1.440224 -0.697961 14 1 0 -1.516769 1.440224 -0.697961 15 1 0 1.526285 0.080711 1.028186 16 1 0 -1.526285 -0.080711 1.028186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3876733 2.4122553 2.1650691 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6172268618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (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=4687432. SCF Done: E(RHF) = -231.684940504 A.U. after 12 cycles Convg = 0.2213D-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 0.000386428 -0.002280344 0.002679247 2 6 -0.000386428 0.002280344 0.002679247 3 6 0.003804562 -0.005582091 -0.004801268 4 6 -0.001249118 0.004184097 0.003804210 5 6 0.001249118 -0.004184097 0.003804210 6 6 -0.003804562 0.005582091 -0.004801268 7 1 -0.000589808 0.002204003 -0.000569585 8 1 0.000589808 -0.002204003 -0.000569585 9 1 -0.001086879 -0.000332535 -0.000841717 10 1 -0.000084528 0.001265225 0.000284473 11 1 0.000084528 -0.001265225 0.000284473 12 1 0.001086879 0.000332535 -0.000841717 13 1 0.000248077 -0.000851908 0.000322052 14 1 -0.000248077 0.000851908 0.000322052 15 1 0.000400372 0.000437925 -0.000877412 16 1 -0.000400372 -0.000437925 -0.000877412 ------------------------------------------------------------------- Cartesian Forces: Max 0.005582091 RMS 0.002291155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007823346 RMS 0.001548919 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.91D-03 DEPred=-2.80D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 8.4853D-01 9.0626D-01 Trust test= 1.04D+00 RLast= 3.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00239 0.01259 0.01279 Eigenvalues --- 0.02681 0.02681 0.02682 0.02727 0.03613 Eigenvalues --- 0.03679 0.05241 0.05481 0.09717 0.09748 Eigenvalues --- 0.13106 0.13436 0.15051 0.15997 0.16000 Eigenvalues --- 0.16000 0.16073 0.16226 0.21973 0.22001 Eigenvalues --- 0.22020 0.26516 0.28519 0.28534 0.36022 Eigenvalues --- 0.36822 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37313 0.39289 Eigenvalues --- 0.53930 0.66510 RFO step: Lambda=-1.36941326D-03 EMin= 2.13032180D-03 Quartic linear search produced a step of 0.08502. Iteration 1 RMS(Cart)= 0.08105846 RMS(Int)= 0.00362528 Iteration 2 RMS(Cart)= 0.00479996 RMS(Int)= 0.00003631 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00003574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003574 ClnCor: largest displacement from symmetrization is 1.67D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92017 -0.00185 -0.00185 -0.00520 -0.00705 2.91312 R2 2.87366 -0.00167 -0.00395 -0.00820 -0.01215 2.86152 R3 2.05550 -0.00002 0.00115 0.00263 0.00378 2.05929 R4 2.04844 -0.00019 0.00135 0.00152 0.00287 2.05131 R5 2.87366 -0.00167 -0.00395 -0.00820 -0.01215 2.86152 R6 2.05550 -0.00002 0.00115 0.00263 0.00378 2.05929 R7 2.04844 -0.00019 0.00135 0.00152 0.00287 2.05131 R8 2.47549 0.00782 -0.00268 0.00783 0.00515 2.48063 R9 2.03317 0.00055 0.00059 0.00233 0.00292 2.03609 R10 2.02817 0.00016 0.00026 0.00090 0.00116 2.02933 R11 2.02583 0.00064 0.00080 0.00188 0.00269 2.02852 R12 2.47549 0.00782 -0.00268 0.00783 0.00515 2.48063 R13 2.02817 0.00016 0.00026 0.00090 0.00116 2.02933 R14 2.02583 0.00064 0.00080 0.00188 0.00269 2.02852 R15 2.03317 0.00055 0.00059 0.00233 0.00292 2.03609 A1 2.02039 -0.00158 -0.00179 0.00619 0.00436 2.02475 A2 1.87717 0.00093 -0.00091 0.00300 0.00207 1.87924 A3 1.91481 -0.00001 0.00226 -0.00187 0.00034 1.91515 A4 1.88157 0.00047 0.00128 0.00137 0.00262 1.88420 A5 1.89795 0.00123 0.00039 0.00848 0.00886 1.90681 A6 1.86569 -0.00104 -0.00129 -0.01956 -0.02084 1.84485 A7 2.02039 -0.00158 -0.00179 0.00619 0.00436 2.02475 A8 1.87717 0.00093 -0.00091 0.00300 0.00207 1.87924 A9 1.91481 -0.00001 0.00226 -0.00187 0.00034 1.91515 A10 1.88157 0.00047 0.00128 0.00137 0.00262 1.88420 A11 1.89795 0.00123 0.00039 0.00848 0.00886 1.90681 A12 1.86569 -0.00104 -0.00129 -0.01956 -0.02084 1.84485 A13 2.21261 -0.00115 0.00102 0.00513 0.00606 2.21867 A14 1.99854 0.00038 -0.00275 -0.00675 -0.00958 1.98896 A15 2.07178 0.00076 0.00174 0.00108 0.00272 2.07451 A16 2.10876 0.00128 0.00126 0.00898 0.01023 2.11899 A17 2.14132 0.00006 0.00104 0.00450 0.00553 2.14685 A18 2.03299 -0.00133 -0.00231 -0.01338 -0.01570 2.01729 A19 2.10876 0.00128 0.00126 0.00898 0.01023 2.11899 A20 2.14132 0.00006 0.00104 0.00450 0.00553 2.14685 A21 2.03299 -0.00133 -0.00231 -0.01338 -0.01570 2.01729 A22 2.21261 -0.00115 0.00102 0.00513 0.00606 2.21867 A23 1.99854 0.00038 -0.00275 -0.00675 -0.00958 1.98896 A24 2.07178 0.00076 0.00174 0.00108 0.00272 2.07451 D1 1.11028 0.00036 0.00218 0.07268 0.07484 1.18513 D2 -3.06835 0.00062 0.00195 0.08073 0.08267 -2.98568 D3 -1.04515 -0.00010 0.00112 0.05822 0.05933 -0.98581 D4 -3.06835 0.00062 0.00195 0.08073 0.08267 -2.98568 D5 -0.96379 0.00088 0.00172 0.08877 0.09050 -0.87329 D6 1.05941 0.00016 0.00089 0.06626 0.06716 1.12657 D7 -1.04515 -0.00010 0.00112 0.05822 0.05933 -0.98581 D8 1.05941 0.00016 0.00089 0.06626 0.06716 1.12657 D9 3.08261 -0.00057 0.00007 0.04375 0.04382 3.12643 D10 0.46479 -0.00021 -0.00775 -0.11767 -0.12547 0.33932 D11 -2.70146 -0.00047 -0.00711 -0.14395 -0.15105 -2.85251 D12 -1.63738 -0.00072 -0.00636 -0.12663 -0.13302 -1.77041 D13 1.47956 -0.00098 -0.00572 -0.15290 -0.15860 1.32095 D14 2.62902 -0.00038 -0.00572 -0.10874 -0.11447 2.51455 D15 -0.53722 -0.00064 -0.00509 -0.13502 -0.14005 -0.67727 D16 0.46479 -0.00021 -0.00775 -0.11767 -0.12547 0.33932 D17 -2.70146 -0.00047 -0.00711 -0.14395 -0.15105 -2.85251 D18 -1.63738 -0.00072 -0.00636 -0.12663 -0.13302 -1.77041 D19 1.47956 -0.00098 -0.00572 -0.15290 -0.15860 1.32095 D20 2.62902 -0.00038 -0.00572 -0.10874 -0.11447 2.51455 D21 -0.53722 -0.00064 -0.00509 -0.13502 -0.14005 -0.67727 D22 3.11242 -0.00023 -0.00068 -0.01841 -0.01913 3.09329 D23 -0.04610 -0.00002 -0.00239 -0.01134 -0.01377 -0.05986 D24 -0.00360 0.00004 -0.00127 0.00895 0.00771 0.00412 D25 3.12108 0.00025 -0.00298 0.01601 0.01307 3.13415 D26 3.11242 -0.00023 -0.00068 -0.01841 -0.01913 3.09329 D27 -0.00360 0.00004 -0.00127 0.00895 0.00771 0.00412 D28 -0.04610 -0.00002 -0.00239 -0.01134 -0.01377 -0.05986 D29 3.12108 0.00025 -0.00298 0.01601 0.01307 3.13415 Item Value Threshold Converged? Maximum Force 0.007823 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.233235 0.001800 NO RMS Displacement 0.081865 0.001200 NO Predicted change in Energy=-9.112823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516850 0.571809 -0.990809 2 6 0 -0.516850 -0.571809 -0.990809 3 6 0 -1.525966 -0.554783 0.138060 4 6 0 -1.852808 0.468073 0.893115 5 6 0 1.852808 -0.468073 0.893115 6 6 0 1.525966 0.554783 0.138060 7 1 0 1.064430 0.522784 -1.931691 8 1 0 -1.064430 -0.522784 -1.931691 9 1 0 -2.042090 -1.490210 0.277696 10 1 0 -2.616621 0.388153 1.643723 11 1 0 2.616621 -0.388153 1.643723 12 1 0 2.042090 1.490210 0.277696 13 1 0 1.377913 -1.427615 0.815383 14 1 0 -1.377913 1.427615 0.815383 15 1 0 -0.004582 -1.528807 -0.998554 16 1 0 0.004582 1.528807 -0.998554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541556 0.000000 3 C 2.591650 1.514249 0.000000 4 C 3.029060 2.532846 1.312695 0.000000 5 C 2.532846 3.029060 3.463197 3.822035 0.000000 6 C 1.514249 2.591650 3.247372 3.463197 1.312695 7 H 1.089728 2.140990 3.486427 4.061133 3.095620 8 H 2.140990 1.089728 2.120828 3.095620 4.061133 9 H 3.522670 2.186075 1.077454 2.061417 4.073541 10 H 4.097941 3.503044 2.084628 1.073876 4.612193 11 H 3.503044 4.097941 4.410874 4.612193 1.073876 12 H 2.186075 3.522670 4.114914 4.073541 2.061417 13 H 2.828684 2.754062 3.106946 3.746629 1.073447 14 H 2.754062 2.828684 2.100140 1.073447 3.746629 15 H 2.164379 1.085507 2.134297 3.313892 2.855427 16 H 1.085507 2.164379 2.824148 2.855427 3.313892 6 7 8 9 10 6 C 0.000000 7 H 2.120828 0.000000 8 H 3.486427 2.371763 0.000000 9 H 4.114914 4.310917 2.602523 0.000000 10 H 4.410874 5.133405 4.002834 2.392563 0.000000 11 H 2.084628 4.002834 5.133405 4.978368 5.290507 12 H 1.077454 2.602523 4.310917 5.056030 4.978368 13 H 2.100140 3.383599 3.785522 3.462578 4.465361 14 H 3.106946 3.785522 3.383599 3.040385 1.816872 15 H 2.824148 2.494505 1.733813 2.404526 4.180802 16 H 2.134297 1.733813 2.494505 3.864213 3.892739 11 12 13 14 15 11 H 0.000000 12 H 2.392563 0.000000 13 H 1.816872 3.040385 0.000000 14 H 4.465361 3.462578 3.968238 0.000000 15 H 3.892739 3.864213 2.282958 3.730528 0.000000 16 H 4.180802 2.404526 3.730528 2.282958 3.057627 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 -0.548657 -0.541363 0.992929 2 6 0 0.548657 0.541363 0.992929 3 6 0 0.487514 1.548769 -0.135941 4 6 0 -0.548657 1.830564 -0.890995 5 6 0 0.548657 -1.830564 -0.890995 6 6 0 -0.487514 -1.548769 -0.135941 7 1 0 -0.475731 -1.086276 1.933811 8 1 0 0.475731 1.086276 1.933811 9 1 0 1.399474 2.105310 -0.275576 10 1 0 -0.502218 2.597141 -1.641603 11 1 0 0.502218 -2.597141 -1.641603 12 1 0 -1.399474 -2.105310 -0.275576 13 1 0 1.486511 -1.314158 -0.813263 14 1 0 -1.486511 1.314158 -0.813263 15 1 0 1.527144 0.071439 1.000674 16 1 0 -1.527144 -0.071439 1.000674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3862186 2.4338557 2.1682805 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8396679597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (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=4687432. SCF Done: E(RHF) = -231.686066739 A.U. after 12 cycles Convg = 0.3424D-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 -0.001664359 -0.000841218 -0.001634673 2 6 0.001664359 0.000841218 -0.001634673 3 6 -0.001083555 -0.003645961 -0.003037887 4 6 -0.000090722 0.003838814 0.003079694 5 6 0.000090722 -0.003838814 0.003079694 6 6 0.001083555 0.003645961 -0.003037887 7 1 0.000134712 0.000605190 0.001124785 8 1 -0.000134712 -0.000605190 0.001124785 9 1 -0.000422461 0.000623854 0.000236011 10 1 0.000278690 -0.000659929 -0.000144705 11 1 -0.000278690 0.000659929 -0.000144705 12 1 0.000422461 -0.000623854 0.000236011 13 1 -0.000326328 0.000814658 -0.000404579 14 1 0.000326328 -0.000814658 -0.000404579 15 1 0.000424412 0.000788355 0.000781354 16 1 -0.000424412 -0.000788355 0.000781354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838814 RMS 0.001570934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003169639 RMS 0.000790423 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 Update second derivatives using D2CorX and points 3 4 DE= -1.13D-03 DEPred=-9.11D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 5.27D-01 DXNew= 1.4270D+00 1.5814D+00 Trust test= 1.24D+00 RLast= 5.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00298 0.01269 0.01556 Eigenvalues --- 0.02681 0.02682 0.02711 0.02766 0.03539 Eigenvalues --- 0.03620 0.05215 0.06248 0.09791 0.09883 Eigenvalues --- 0.13161 0.13419 0.15989 0.16000 0.16000 Eigenvalues --- 0.16056 0.16154 0.17707 0.21978 0.22003 Eigenvalues --- 0.22636 0.27018 0.28519 0.28755 0.35688 Eigenvalues --- 0.37201 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.37585 0.39429 Eigenvalues --- 0.53930 0.60916 RFO step: Lambda=-1.42173436D-03 EMin= 6.47316890D-04 Quartic linear search produced a step of 0.88177. Iteration 1 RMS(Cart)= 0.15226823 RMS(Int)= 0.03881885 Iteration 2 RMS(Cart)= 0.08005487 RMS(Int)= 0.00250606 Iteration 3 RMS(Cart)= 0.00360317 RMS(Int)= 0.00005951 Iteration 4 RMS(Cart)= 0.00000448 RMS(Int)= 0.00005939 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005939 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91312 -0.00092 -0.00622 -0.00363 -0.00985 2.90327 R2 2.86152 0.00045 -0.01071 -0.00346 -0.01417 2.84734 R3 2.05929 -0.00093 0.00334 0.00116 0.00450 2.06379 R4 2.05131 -0.00050 0.00253 0.00166 0.00419 2.05550 R5 2.86152 0.00045 -0.01071 -0.00346 -0.01417 2.84734 R6 2.05929 -0.00093 0.00334 0.00116 0.00450 2.06379 R7 2.05131 -0.00050 0.00253 0.00166 0.00419 2.05550 R8 2.48063 0.00317 0.00454 -0.00138 0.00316 2.48379 R9 2.03609 -0.00031 0.00258 0.00060 0.00318 2.03927 R10 2.02933 -0.00025 0.00102 -0.00001 0.00101 2.03035 R11 2.02852 -0.00055 0.00237 -0.00124 0.00112 2.02965 R12 2.48063 0.00317 0.00454 -0.00138 0.00316 2.48379 R13 2.02933 -0.00025 0.00102 -0.00001 0.00101 2.03035 R14 2.02852 -0.00055 0.00237 -0.00124 0.00112 2.02965 R15 2.03609 -0.00031 0.00258 0.00060 0.00318 2.03927 A1 2.02475 -0.00030 0.00385 0.01259 0.01630 2.04105 A2 1.87924 0.00053 0.00183 0.00277 0.00454 1.88378 A3 1.91515 -0.00013 0.00030 -0.00238 -0.00224 1.91291 A4 1.88420 -0.00028 0.00231 -0.00669 -0.00446 1.87974 A5 1.90681 0.00006 0.00781 -0.00267 0.00504 1.91185 A6 1.84485 0.00018 -0.01837 -0.00522 -0.02358 1.82127 A7 2.02475 -0.00030 0.00385 0.01259 0.01630 2.04105 A8 1.87924 0.00053 0.00183 0.00277 0.00454 1.88378 A9 1.91515 -0.00013 0.00030 -0.00238 -0.00224 1.91291 A10 1.88420 -0.00028 0.00231 -0.00669 -0.00446 1.87974 A11 1.90681 0.00006 0.00781 -0.00267 0.00504 1.91185 A12 1.84485 0.00018 -0.01837 -0.00522 -0.02358 1.82127 A13 2.21867 -0.00132 0.00534 0.00839 0.01362 2.23229 A14 1.98896 0.00131 -0.00845 -0.00335 -0.01191 1.97705 A15 2.07451 0.00002 0.00240 -0.00348 -0.00119 2.07331 A16 2.11899 -0.00033 0.00902 0.00020 0.00919 2.12819 A17 2.14685 -0.00062 0.00488 0.00167 0.00652 2.15336 A18 2.01729 0.00095 -0.01384 -0.00206 -0.01593 2.00136 A19 2.11899 -0.00033 0.00902 0.00020 0.00919 2.12819 A20 2.14685 -0.00062 0.00488 0.00167 0.00652 2.15336 A21 2.01729 0.00095 -0.01384 -0.00206 -0.01593 2.00136 A22 2.21867 -0.00132 0.00534 0.00839 0.01362 2.23229 A23 1.98896 0.00131 -0.00845 -0.00335 -0.01191 1.97705 A24 2.07451 0.00002 0.00240 -0.00348 -0.00119 2.07331 D1 1.18513 -0.00015 0.06599 -0.02939 0.03656 1.22168 D2 -2.98568 -0.00031 0.07290 -0.02758 0.04532 -2.94036 D3 -0.98581 0.00011 0.05232 -0.03347 0.01883 -0.96699 D4 -2.98568 -0.00031 0.07290 -0.02758 0.04532 -2.94036 D5 -0.87329 -0.00047 0.07980 -0.02577 0.05407 -0.81922 D6 1.12657 -0.00005 0.05922 -0.03166 0.02759 1.15415 D7 -0.98581 0.00011 0.05232 -0.03347 0.01883 -0.96699 D8 1.12657 -0.00005 0.05922 -0.03166 0.02759 1.15415 D9 3.12643 0.00038 0.03864 -0.03754 0.00110 3.12753 D10 0.33932 -0.00067 -0.11064 -0.18241 -0.29311 0.04621 D11 -2.85251 -0.00016 -0.13319 -0.14553 -0.27876 -3.13127 D12 -1.77041 -0.00094 -0.11730 -0.18933 -0.30664 -2.07704 D13 1.32095 -0.00043 -0.13985 -0.15245 -0.29229 1.02866 D14 2.51455 -0.00103 -0.10094 -0.17825 -0.27914 2.23541 D15 -0.67727 -0.00052 -0.12349 -0.14138 -0.26480 -0.94207 D16 0.33932 -0.00067 -0.11064 -0.18241 -0.29311 0.04621 D17 -2.85251 -0.00016 -0.13319 -0.14553 -0.27876 -3.13127 D18 -1.77041 -0.00094 -0.11730 -0.18933 -0.30664 -2.07704 D19 1.32095 -0.00043 -0.13985 -0.15245 -0.29229 1.02866 D20 2.51455 -0.00103 -0.10094 -0.17825 -0.27914 2.23541 D21 -0.67727 -0.00052 -0.12349 -0.14138 -0.26480 -0.94207 D22 3.09329 0.00052 -0.01687 0.02771 0.01083 3.10412 D23 -0.05986 0.00012 -0.01214 0.00791 -0.00425 -0.06412 D24 0.00412 -0.00004 0.00680 -0.01079 -0.00397 0.00014 D25 3.13415 -0.00044 0.01153 -0.03060 -0.01905 3.11510 D26 3.09329 0.00052 -0.01687 0.02771 0.01083 3.10412 D27 0.00412 -0.00004 0.00680 -0.01079 -0.00397 0.00014 D28 -0.05986 0.00012 -0.01214 0.00791 -0.00425 -0.06412 D29 3.13415 -0.00044 0.01153 -0.03060 -0.01905 3.11510 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.609226 0.001800 NO RMS Displacement 0.227449 0.001200 NO Predicted change in Energy=-1.603676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511799 0.572843 -1.042279 2 6 0 -0.511799 -0.572843 -1.042279 3 6 0 -1.541177 -0.568686 0.058020 4 6 0 -1.707503 0.327802 1.004701 5 6 0 1.707503 -0.327802 1.004701 6 6 0 1.541177 0.568686 0.058020 7 1 0 1.044418 0.547899 -1.995378 8 1 0 -1.044418 -0.547899 -1.995378 9 1 0 -2.222892 -1.403690 0.007365 10 1 0 -2.500009 0.252119 1.726206 11 1 0 2.500009 -0.252119 1.726206 12 1 0 2.222892 1.403690 0.007365 13 1 0 1.059404 -1.173867 1.137772 14 1 0 -1.059404 1.173867 1.137772 15 1 0 0.009190 -1.527654 -1.049484 16 1 0 -0.009190 1.527654 -1.049484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536343 0.000000 3 C 2.593928 1.506750 0.000000 4 C 3.029105 2.535941 1.314367 0.000000 5 C 2.535941 3.029105 3.392367 3.477368 0.000000 6 C 1.506750 2.593928 3.285503 3.392367 1.314367 7 H 1.092109 2.141559 3.485471 4.077007 3.194841 8 H 2.141559 1.092109 2.112734 3.194841 4.077007 9 H 3.533691 2.172532 1.079134 2.063581 4.195262 10 H 4.103457 3.506857 2.091871 1.074413 4.308136 11 H 3.506857 4.103457 4.383406 4.308136 1.074413 12 H 2.172532 3.533691 4.249830 4.195262 2.063581 13 H 2.846662 2.753639 2.880126 3.150951 1.074042 14 H 2.753639 2.846662 2.105816 1.074042 3.150951 15 H 2.159805 1.087725 2.133031 3.257212 2.922941 16 H 1.087725 2.159805 2.822799 2.922941 3.257212 6 7 8 9 10 6 C 0.000000 7 H 2.112734 0.000000 8 H 3.485471 2.358815 0.000000 9 H 4.249830 4.300580 2.476319 0.000000 10 H 4.383406 5.147877 4.075409 2.402688 0.000000 11 H 2.091871 4.075409 5.147877 5.156193 5.025379 12 H 1.079134 2.476319 4.300580 5.257982 5.156193 13 H 2.105816 3.575098 3.825510 3.479095 3.879318 14 H 2.880126 3.825510 3.575098 3.045541 1.808651 15 H 2.822799 2.504862 1.721838 2.472749 4.143443 16 H 2.133031 1.721838 2.504862 3.822327 3.941525 11 12 13 14 15 11 H 0.000000 12 H 2.402688 0.000000 13 H 1.808651 3.045541 0.000000 14 H 3.879318 3.479095 3.162467 0.000000 15 H 3.941525 3.822327 2.451979 3.636508 0.000000 16 H 4.143443 2.472749 3.636508 2.451979 3.055363 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 -0.513215 -0.571575 1.040067 2 6 0 0.513215 0.571575 1.040067 3 6 0 0.396113 1.594279 -0.060232 4 6 0 -0.513215 1.661214 -1.006912 5 6 0 0.513215 -1.661214 -1.006912 6 6 0 -0.396113 -1.594279 -0.060232 7 1 0 -0.429968 -1.098239 1.993166 8 1 0 0.429968 1.098239 1.993166 9 1 0 1.151256 2.363515 -0.009576 10 1 0 -0.524963 2.457239 -1.728417 11 1 0 0.524963 -2.457239 -1.728417 12 1 0 -1.151256 -2.363515 -0.009576 13 1 0 1.283042 -0.924177 -1.139983 14 1 0 -1.283042 0.924177 -1.139983 15 1 0 1.519435 0.158520 1.047272 16 1 0 -1.519435 -0.158520 1.047272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2036530 2.6503087 2.1779173 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9803113869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.686985025 A.U. after 12 cycles Convg = 0.8953D-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 -0.002646945 0.002437551 -0.006277391 2 6 0.002646945 -0.002437551 -0.006277391 3 6 -0.005007722 -0.002865771 -0.000129703 4 6 0.001093178 0.004522650 0.004053950 5 6 -0.001093178 -0.004522650 0.004053950 6 6 0.005007722 0.002865771 -0.000129703 7 1 0.000070575 -0.001803924 0.002641167 8 1 -0.000070575 0.001803924 0.002641167 9 1 0.000085427 0.001292884 0.000815068 10 1 -0.000478014 -0.002311936 -0.001356279 11 1 0.000478014 0.002311936 -0.001356279 12 1 -0.000085427 -0.001292884 0.000815068 13 1 -0.000408912 0.001404766 -0.002774351 14 1 0.000408912 -0.001404766 -0.002774351 15 1 0.000988114 0.000739664 0.003027540 16 1 -0.000988114 -0.000739664 0.003027540 ------------------------------------------------------------------- Cartesian Forces: Max 0.006277391 RMS 0.002616155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003725575 RMS 0.001406276 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.18D-04 DEPred=-1.60D-03 R= 5.73D-01 SS= 1.41D+00 RLast= 9.99D-01 DXNew= 2.4000D+00 2.9965D+00 Trust test= 5.73D-01 RLast= 9.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00237 0.00539 0.01272 0.01611 Eigenvalues --- 0.02681 0.02683 0.02701 0.02857 0.03398 Eigenvalues --- 0.03554 0.05167 0.06325 0.09988 0.10047 Eigenvalues --- 0.13285 0.13495 0.15994 0.16000 0.16000 Eigenvalues --- 0.16060 0.16111 0.17747 0.21944 0.22002 Eigenvalues --- 0.22515 0.27480 0.28519 0.28533 0.35372 Eigenvalues --- 0.37146 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37434 0.39567 Eigenvalues --- 0.53930 0.59343 RFO step: Lambda=-1.13865534D-03 EMin= 1.20641968D-03 Quartic linear search produced a step of -0.18430. Iteration 1 RMS(Cart)= 0.07827866 RMS(Int)= 0.00139615 Iteration 2 RMS(Cart)= 0.00263078 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00001469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 ClnCor: largest displacement from symmetrization is 6.42D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90327 0.00072 0.00182 -0.00136 0.00045 2.90372 R2 2.84734 0.00311 0.00261 0.00543 0.00804 2.85538 R3 2.06379 -0.00223 -0.00083 -0.00421 -0.00504 2.05875 R4 2.05550 -0.00020 -0.00077 0.00001 -0.00076 2.05474 R5 2.84734 0.00311 0.00261 0.00543 0.00804 2.85538 R6 2.06379 -0.00223 -0.00083 -0.00421 -0.00504 2.05875 R7 2.05550 -0.00020 -0.00077 0.00001 -0.00076 2.05474 R8 2.48379 0.00036 -0.00058 0.00305 0.00247 2.48626 R9 2.03927 -0.00109 -0.00059 -0.00177 -0.00236 2.03691 R10 2.03035 -0.00040 -0.00019 -0.00083 -0.00102 2.02933 R11 2.02965 -0.00120 -0.00021 -0.00277 -0.00298 2.02667 R12 2.48379 0.00036 -0.00058 0.00305 0.00247 2.48626 R13 2.03035 -0.00040 -0.00019 -0.00083 -0.00102 2.02933 R14 2.02965 -0.00120 -0.00021 -0.00277 -0.00298 2.02667 R15 2.03927 -0.00109 -0.00059 -0.00177 -0.00236 2.03691 A1 2.04105 0.00029 -0.00300 0.00223 -0.00077 2.04028 A2 1.88378 0.00003 -0.00084 0.00070 -0.00017 1.88361 A3 1.91291 -0.00074 0.00041 -0.00292 -0.00249 1.91042 A4 1.87974 -0.00112 0.00082 -0.01270 -0.01188 1.86786 A5 1.91185 0.00005 -0.00093 0.00075 -0.00017 1.91169 A6 1.82127 0.00167 0.00435 0.01318 0.01754 1.83881 A7 2.04105 0.00029 -0.00300 0.00223 -0.00077 2.04028 A8 1.88378 0.00003 -0.00084 0.00070 -0.00017 1.88361 A9 1.91291 -0.00074 0.00041 -0.00292 -0.00249 1.91042 A10 1.87974 -0.00112 0.00082 -0.01270 -0.01188 1.86786 A11 1.91185 0.00005 -0.00093 0.00075 -0.00017 1.91169 A12 1.82127 0.00167 0.00435 0.01318 0.01754 1.83881 A13 2.23229 -0.00295 -0.00251 -0.00733 -0.00985 2.22244 A14 1.97705 0.00257 0.00220 0.00893 0.01112 1.98817 A15 2.07331 0.00039 0.00022 -0.00122 -0.00101 2.07231 A16 2.12819 -0.00174 -0.00169 -0.00681 -0.00850 2.11969 A17 2.15336 -0.00198 -0.00120 -0.00807 -0.00927 2.14409 A18 2.00136 0.00373 0.00294 0.01488 0.01782 2.01918 A19 2.12819 -0.00174 -0.00169 -0.00681 -0.00850 2.11969 A20 2.15336 -0.00198 -0.00120 -0.00807 -0.00927 2.14409 A21 2.00136 0.00373 0.00294 0.01488 0.01782 2.01918 A22 2.23229 -0.00295 -0.00251 -0.00733 -0.00985 2.22244 A23 1.97705 0.00257 0.00220 0.00893 0.01112 1.98817 A24 2.07331 0.00039 0.00022 -0.00122 -0.00101 2.07231 D1 1.22168 0.00118 -0.00674 0.13664 0.12992 1.35160 D2 -2.94036 -0.00007 -0.00835 0.12201 0.11366 -2.82670 D3 -0.96699 0.00153 -0.00347 0.13640 0.13294 -0.83405 D4 -2.94036 -0.00007 -0.00835 0.12201 0.11366 -2.82670 D5 -0.81922 -0.00133 -0.00997 0.10738 0.09740 -0.72182 D6 1.15415 0.00028 -0.00508 0.12177 0.11668 1.27083 D7 -0.96699 0.00153 -0.00347 0.13640 0.13294 -0.83405 D8 1.15415 0.00028 -0.00508 0.12177 0.11668 1.27083 D9 3.12753 0.00188 -0.00020 0.13615 0.13596 -3.01970 D10 0.04621 0.00011 0.05402 -0.09291 -0.03888 0.00733 D11 -3.13127 0.00014 0.05138 -0.07986 -0.02844 3.12347 D12 -2.07704 0.00076 0.05651 -0.08529 -0.02882 -2.10586 D13 1.02866 0.00079 0.05387 -0.07224 -0.01838 1.01028 D14 2.23541 -0.00063 0.05145 -0.09450 -0.04307 2.19234 D15 -0.94207 -0.00060 0.04880 -0.08145 -0.03263 -0.97470 D16 0.04621 0.00011 0.05402 -0.09291 -0.03888 0.00733 D17 -3.13127 0.00014 0.05138 -0.07986 -0.02844 3.12347 D18 -2.07704 0.00076 0.05651 -0.08529 -0.02882 -2.10586 D19 1.02866 0.00079 0.05387 -0.07224 -0.01838 1.01028 D20 2.23541 -0.00063 0.05145 -0.09450 -0.04307 2.19234 D21 -0.94207 -0.00060 0.04880 -0.08145 -0.03263 -0.97470 D22 3.10412 0.00017 -0.00200 0.01404 0.01202 3.11614 D23 -0.06412 0.00059 0.00078 0.01403 0.01480 -0.04932 D24 0.00014 0.00010 0.00073 0.00018 0.00094 0.00108 D25 3.11510 0.00053 0.00351 0.00018 0.00371 3.11880 D26 3.10412 0.00017 -0.00200 0.01404 0.01202 3.11614 D27 0.00014 0.00010 0.00073 0.00018 0.00094 0.00108 D28 -0.06412 0.00059 0.00078 0.01403 0.01480 -0.04932 D29 3.11510 0.00053 0.00351 0.00018 0.00371 3.11880 Item Value Threshold Converged? Maximum Force 0.003726 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.205980 0.001800 NO RMS Displacement 0.078111 0.001200 NO Predicted change in Energy=-7.039756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497441 0.585513 -1.002929 2 6 0 -0.497441 -0.585513 -1.002929 3 6 0 -1.582430 -0.560748 0.048413 4 6 0 -1.781573 0.358806 0.968065 5 6 0 1.781573 -0.358806 0.968065 6 6 0 1.582430 0.560748 0.048413 7 1 0 0.993470 0.604019 -1.972720 8 1 0 -0.993470 -0.604019 -1.972720 9 1 0 -2.263167 -1.394666 -0.006507 10 1 0 -2.601665 0.292645 1.658192 11 1 0 2.601665 -0.292645 1.658192 12 1 0 2.263167 1.394666 -0.006507 13 1 0 1.134276 -1.204444 1.094892 14 1 0 -1.134276 1.204444 1.094892 15 1 0 0.047898 -1.524117 -0.940484 16 1 0 -0.047898 1.524117 -0.940484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536584 0.000000 3 C 2.597132 1.511004 0.000000 4 C 3.021608 2.534867 1.315674 0.000000 5 C 2.534867 3.021608 3.493288 3.634690 0.000000 6 C 1.511004 2.597132 3.357693 3.493288 1.315674 7 H 1.089442 2.139696 3.475187 4.050829 3.193174 8 H 2.139696 1.089442 2.105641 3.193174 4.050829 9 H 3.540469 2.182974 1.077886 2.063102 4.287507 10 H 4.095338 3.504353 2.087705 1.073873 4.484801 11 H 3.504353 4.095338 4.491094 4.484801 1.073873 12 H 2.182974 3.540469 4.314543 4.287507 2.063102 13 H 2.830258 2.728814 2.981604 3.310893 1.072465 14 H 2.728814 2.830258 2.100444 1.072465 3.310893 15 H 2.157899 1.087323 2.136344 3.245755 2.829512 16 H 1.087323 2.157899 2.771168 2.829512 3.245755 6 7 8 9 10 6 C 0.000000 7 H 2.105641 0.000000 8 H 3.475187 2.325358 0.000000 9 H 4.314543 4.297258 2.470476 0.000000 10 H 4.491094 5.119129 4.071096 2.394331 0.000000 11 H 2.087705 4.071096 5.119129 5.258543 5.236145 12 H 1.077886 2.470476 4.297258 5.316774 5.258543 13 H 2.100444 3.563792 3.781278 3.576575 4.063969 14 H 2.981604 3.781278 3.563792 3.040206 1.817117 15 H 2.771168 2.547270 1.731052 2.496016 4.132061 16 H 2.136344 1.731052 2.547270 3.781405 3.845955 11 12 13 14 15 11 H 0.000000 12 H 2.394331 0.000000 13 H 1.817117 3.040206 0.000000 14 H 4.063969 3.576575 3.308939 0.000000 15 H 3.845955 3.781405 2.329198 3.603518 0.000000 16 H 4.132061 2.496016 3.603518 2.329198 3.049739 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 -0.533397 -0.552956 0.999219 2 6 0 0.533397 0.552956 0.999219 3 6 0 0.401354 1.630166 -0.052123 4 6 0 -0.533397 1.737306 -0.971775 5 6 0 0.533397 -1.737306 -0.971775 6 6 0 -0.401354 -1.630166 -0.052123 7 1 0 -0.502712 -1.048381 1.969010 8 1 0 0.502712 1.048381 1.969010 9 1 0 1.163792 2.390106 0.002797 10 1 0 -0.548739 2.559920 -1.661902 11 1 0 0.548739 -2.559920 -1.661902 12 1 0 -1.163792 -2.390106 0.002797 13 1 0 1.310808 -1.009481 -1.098602 14 1 0 -1.310808 1.009481 -1.098602 15 1 0 1.521373 0.103205 0.936774 16 1 0 -1.521373 -0.103205 0.936774 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3910972 2.5010528 2.1335542 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1031146913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.687489002 A.U. after 11 cycles Convg = 0.2943D-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 -0.000378566 0.002345197 -0.003581422 2 6 0.000378566 -0.002345197 -0.003581422 3 6 -0.001042195 -0.000512121 0.001858243 4 6 0.000942125 0.000724468 0.001493956 5 6 -0.000942125 -0.000724468 0.001493956 6 6 0.001042195 0.000512121 0.001858243 7 1 -0.000371447 -0.000601491 0.000655828 8 1 0.000371447 0.000601491 0.000655828 9 1 0.000246119 0.000432190 -0.000063392 10 1 -0.000163306 -0.000670153 -0.000597074 11 1 0.000163306 0.000670153 -0.000597074 12 1 -0.000246119 -0.000432190 -0.000063392 13 1 -0.000438532 0.000191851 -0.000861823 14 1 0.000438532 -0.000191851 -0.000861823 15 1 -0.000316822 0.000515732 0.001095684 16 1 0.000316822 -0.000515732 0.001095684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581422 RMS 0.001145061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002794218 RMS 0.000870965 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.04D-04 DEPred=-7.04D-04 R= 7.16D-01 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1594D+00 Trust test= 7.16D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00237 0.00813 0.01265 0.01639 Eigenvalues --- 0.02681 0.02683 0.02696 0.02727 0.03438 Eigenvalues --- 0.04059 0.05189 0.05725 0.09950 0.10007 Eigenvalues --- 0.13259 0.13935 0.14489 0.15997 0.16000 Eigenvalues --- 0.16000 0.16080 0.16148 0.21608 0.21983 Eigenvalues --- 0.22001 0.26104 0.28398 0.28519 0.35570 Eigenvalues --- 0.36791 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37388 0.40932 Eigenvalues --- 0.53930 0.59325 RFO step: Lambda=-3.78824080D-04 EMin= 1.35027886D-03 Quartic linear search produced a step of -0.15292. Iteration 1 RMS(Cart)= 0.03603458 RMS(Int)= 0.00024956 Iteration 2 RMS(Cart)= 0.00043281 RMS(Int)= 0.00002819 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002819 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90372 0.00055 -0.00007 0.00411 0.00404 2.90776 R2 2.85538 0.00097 -0.00123 0.00834 0.00711 2.86249 R3 2.05875 -0.00076 0.00077 -0.00372 -0.00295 2.05579 R4 2.05474 -0.00054 0.00012 -0.00146 -0.00135 2.05340 R5 2.85538 0.00097 -0.00123 0.00834 0.00711 2.86249 R6 2.05875 -0.00076 0.00077 -0.00372 -0.00295 2.05579 R7 2.05474 -0.00054 0.00012 -0.00146 -0.00135 2.05340 R8 2.48626 -0.00026 -0.00038 0.00062 0.00024 2.48650 R9 2.03691 -0.00049 0.00036 -0.00212 -0.00176 2.03515 R10 2.02933 -0.00022 0.00016 -0.00078 -0.00063 2.02870 R11 2.02667 0.00001 0.00046 -0.00143 -0.00097 2.02570 R12 2.48626 -0.00026 -0.00038 0.00062 0.00024 2.48650 R13 2.02933 -0.00022 0.00016 -0.00078 -0.00063 2.02870 R14 2.02667 0.00001 0.00046 -0.00143 -0.00097 2.02570 R15 2.03691 -0.00049 0.00036 -0.00212 -0.00176 2.03515 A1 2.04028 -0.00279 0.00012 -0.00767 -0.00760 2.03268 A2 1.88361 0.00026 0.00003 0.00233 0.00238 1.88599 A3 1.91042 0.00121 0.00038 -0.00215 -0.00186 1.90856 A4 1.86786 0.00167 0.00182 0.00475 0.00660 1.87446 A5 1.91169 -0.00017 0.00003 -0.00799 -0.00803 1.90365 A6 1.83881 0.00011 -0.00268 0.01351 0.01084 1.84965 A7 2.04028 -0.00279 0.00012 -0.00767 -0.00760 2.03268 A8 1.88361 0.00026 0.00003 0.00233 0.00238 1.88599 A9 1.91042 0.00121 0.00038 -0.00215 -0.00186 1.90856 A10 1.86786 0.00167 0.00182 0.00475 0.00660 1.87446 A11 1.91169 -0.00017 0.00003 -0.00799 -0.00803 1.90365 A12 1.83881 0.00011 -0.00268 0.01351 0.01084 1.84965 A13 2.22244 -0.00156 0.00151 -0.00730 -0.00580 2.21664 A14 1.98817 0.00076 -0.00170 0.00590 0.00419 1.99236 A15 2.07231 0.00080 0.00015 0.00125 0.00139 2.07370 A16 2.11969 -0.00053 0.00130 -0.00641 -0.00516 2.11453 A17 2.14409 -0.00071 0.00142 -0.00686 -0.00549 2.13860 A18 2.01918 0.00125 -0.00272 0.01364 0.01087 2.03004 A19 2.11969 -0.00053 0.00130 -0.00641 -0.00516 2.11453 A20 2.14409 -0.00071 0.00142 -0.00686 -0.00549 2.13860 A21 2.01918 0.00125 -0.00272 0.01364 0.01087 2.03004 A22 2.22244 -0.00156 0.00151 -0.00730 -0.00580 2.21664 A23 1.98817 0.00076 -0.00170 0.00590 0.00419 1.99236 A24 2.07231 0.00080 0.00015 0.00125 0.00139 2.07370 D1 1.35160 -0.00169 -0.01987 -0.02933 -0.04918 1.30242 D2 -2.82670 -0.00119 -0.01738 -0.02647 -0.04384 -2.87054 D3 -0.83405 -0.00030 -0.02033 -0.01042 -0.03074 -0.86479 D4 -2.82670 -0.00119 -0.01738 -0.02647 -0.04384 -2.87054 D5 -0.72182 -0.00069 -0.01489 -0.02361 -0.03851 -0.76033 D6 1.27083 0.00020 -0.01784 -0.00756 -0.02541 1.24543 D7 -0.83405 -0.00030 -0.02033 -0.01042 -0.03074 -0.86479 D8 1.27083 0.00020 -0.01784 -0.00756 -0.02541 1.24543 D9 -3.01970 0.00108 -0.02079 0.00849 -0.01231 -3.03201 D10 0.00733 -0.00021 0.00595 0.00015 0.00606 0.01339 D11 3.12347 0.00002 0.00435 -0.00709 -0.00278 3.12069 D12 -2.10586 0.00001 0.00441 -0.00150 0.00291 -2.10295 D13 1.01028 0.00024 0.00281 -0.00874 -0.00593 1.00435 D14 2.19234 -0.00090 0.00659 -0.01585 -0.00923 2.18311 D15 -0.97470 -0.00067 0.00499 -0.02309 -0.01807 -0.99277 D16 0.00733 -0.00021 0.00595 0.00015 0.00606 0.01339 D17 3.12347 0.00002 0.00435 -0.00709 -0.00278 3.12069 D18 -2.10586 0.00001 0.00441 -0.00150 0.00291 -2.10295 D19 1.01028 0.00024 0.00281 -0.00874 -0.00593 1.00435 D20 2.19234 -0.00090 0.00659 -0.01585 -0.00923 2.18311 D21 -0.97470 -0.00067 0.00499 -0.02309 -0.01807 -0.99277 D22 3.11614 0.00001 -0.00184 -0.00760 -0.00943 3.10671 D23 -0.04932 0.00028 -0.00226 0.01179 0.00953 -0.03979 D24 0.00108 -0.00022 -0.00014 -0.00010 -0.00025 0.00083 D25 3.11880 0.00005 -0.00057 0.01929 0.01871 3.13752 D26 3.11614 0.00001 -0.00184 -0.00760 -0.00943 3.10671 D27 0.00108 -0.00022 -0.00014 -0.00010 -0.00025 0.00083 D28 -0.04932 0.00028 -0.00226 0.01179 0.00953 -0.03979 D29 3.11880 0.00005 -0.00057 0.01929 0.01871 3.13752 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.111729 0.001800 NO RMS Displacement 0.036167 0.001200 NO Predicted change in Energy=-2.043152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497771 0.586636 -1.022954 2 6 0 -0.497771 -0.586636 -1.022954 3 6 0 -1.561259 -0.569547 0.055569 4 6 0 -1.733652 0.347455 0.983320 5 6 0 1.733652 -0.347455 0.983320 6 6 0 1.561259 0.569547 0.055569 7 1 0 1.008607 0.595471 -1.983397 8 1 0 -1.008607 -0.595471 -1.983397 9 1 0 -2.249785 -1.396328 0.008662 10 1 0 -2.542541 0.281344 1.686041 11 1 0 2.542541 -0.281344 1.686041 12 1 0 2.249785 1.396328 0.008662 13 1 0 1.082472 -1.192678 1.086491 14 1 0 -1.082472 1.192678 1.086491 15 1 0 0.049815 -1.523502 -0.966809 16 1 0 -0.049815 1.523502 -0.966809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538723 0.000000 3 C 2.596069 1.514765 0.000000 4 C 3.010247 2.534771 1.315802 0.000000 5 C 2.534771 3.010247 3.430231 3.536255 0.000000 6 C 1.514765 2.596069 3.323801 3.430231 1.315802 7 H 1.087880 2.142195 3.481216 4.047580 3.196280 8 H 2.142195 1.087880 2.112695 3.196280 4.047580 9 H 3.541954 2.188467 1.076956 2.063281 4.232950 10 H 4.083547 3.503303 2.084555 1.073541 4.378931 11 H 3.503303 4.083547 4.425232 4.378931 1.073541 12 H 2.188467 3.541954 4.288464 4.232950 2.063281 13 H 2.820920 2.704480 2.905238 3.211419 1.071952 14 H 2.704480 2.820920 2.097015 1.071952 3.211419 15 H 2.157892 1.086610 2.133271 3.237937 2.832206 16 H 1.086610 2.157892 2.776792 2.832206 3.237937 6 7 8 9 10 6 C 0.000000 7 H 2.112695 0.000000 8 H 3.481216 2.342541 0.000000 9 H 4.288464 4.307282 2.479958 0.000000 10 H 4.425232 5.116063 4.072657 2.390374 0.000000 11 H 2.084555 4.072657 5.116063 5.198382 5.116119 12 H 1.076956 2.479958 4.307282 5.295758 5.198382 13 H 2.097015 3.553469 3.762111 3.508151 3.958904 14 H 2.905238 3.762111 3.553469 3.037644 1.822578 15 H 2.776792 2.538263 1.736361 2.501175 4.124972 16 H 2.133271 1.736361 2.538263 3.783757 3.846329 11 12 13 14 15 11 H 0.000000 12 H 2.390374 0.000000 13 H 1.822578 3.037644 0.000000 14 H 3.958904 3.508151 3.221320 0.000000 15 H 3.846329 3.783757 2.322039 3.588279 0.000000 16 H 4.124972 2.501175 3.588279 2.322039 3.048632 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 -0.530244 -0.557457 1.019763 2 6 0 0.530244 0.557457 1.019763 3 6 0 0.399909 1.613067 -0.058761 4 6 0 -0.530244 1.686747 -0.986511 5 6 0 0.530244 -1.686747 -0.986511 6 6 0 -0.399909 -1.613067 -0.058761 7 1 0 -0.484586 -1.066326 1.980205 8 1 0 0.484586 1.066326 1.980205 9 1 0 1.148600 2.385788 -0.011854 10 1 0 -0.550718 2.498075 -1.689233 11 1 0 0.550718 -2.498075 -1.689233 12 1 0 -1.148600 -2.385788 -0.011854 13 1 0 1.301251 -0.949195 -1.089682 14 1 0 -1.301251 0.949195 -1.089682 15 1 0 1.520134 0.112839 0.963617 16 1 0 -1.520134 -0.112839 0.963617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2968929 2.5847646 2.1713699 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7405615486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.687669995 A.U. after 10 cycles Convg = 0.5464D-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 -0.000538259 0.001177341 0.000181004 2 6 0.000538259 -0.001177341 0.000181004 3 6 -0.000563171 0.001175969 -0.000413805 4 6 -0.000394696 0.000258550 -0.000548269 5 6 0.000394696 -0.000258550 -0.000548269 6 6 0.000563171 -0.001175969 -0.000413805 7 1 -0.000038617 -0.000099862 0.000117146 8 1 0.000038617 0.000099862 0.000117146 9 1 0.000381427 -0.000450875 0.000049028 10 1 0.000241329 -0.000064450 0.000256746 11 1 -0.000241329 0.000064450 0.000256746 12 1 -0.000381427 0.000450875 0.000049028 13 1 -0.000232308 0.000282012 0.000511157 14 1 0.000232308 -0.000282012 0.000511157 15 1 -0.000019187 0.000037366 -0.000153006 16 1 0.000019187 -0.000037366 -0.000153006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177341 RMS 0.000457702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000708574 RMS 0.000236538 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 5 6 7 DE= -1.81D-04 DEPred=-2.04D-04 R= 8.86D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.0363D+00 3.5907D-01 Trust test= 8.86D-01 RLast= 1.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00237 0.00813 0.01264 0.01669 Eigenvalues --- 0.02681 0.02681 0.02685 0.03287 0.03511 Eigenvalues --- 0.04385 0.05202 0.05358 0.09862 0.09914 Eigenvalues --- 0.13197 0.13794 0.14781 0.15995 0.16000 Eigenvalues --- 0.16000 0.16071 0.16380 0.21998 0.22002 Eigenvalues --- 0.22332 0.25280 0.28395 0.28519 0.35221 Eigenvalues --- 0.36753 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37268 0.37385 0.40742 Eigenvalues --- 0.53930 0.59351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.71761241D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87568 0.12432 Iteration 1 RMS(Cart)= 0.03525498 RMS(Int)= 0.00061307 Iteration 2 RMS(Cart)= 0.00104361 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001811 ClnCor: largest displacement from symmetrization is 2.12D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90776 0.00001 -0.00050 0.00078 0.00028 2.90804 R2 2.86249 -0.00002 -0.00088 0.00193 0.00105 2.86354 R3 2.05579 -0.00012 0.00037 -0.00131 -0.00094 2.05485 R4 2.05340 -0.00005 0.00017 -0.00003 0.00014 2.05353 R5 2.86249 -0.00002 -0.00088 0.00193 0.00105 2.86354 R6 2.05579 -0.00012 0.00037 -0.00131 -0.00094 2.05485 R7 2.05340 -0.00005 0.00017 -0.00003 0.00014 2.05353 R8 2.48650 0.00008 -0.00003 0.00103 0.00100 2.48751 R9 2.03515 0.00010 0.00022 -0.00024 -0.00002 2.03513 R10 2.02870 -0.00001 0.00008 -0.00017 -0.00009 2.02861 R11 2.02570 -0.00003 0.00012 -0.00054 -0.00042 2.02528 R12 2.48650 0.00008 -0.00003 0.00103 0.00100 2.48751 R13 2.02870 -0.00001 0.00008 -0.00017 -0.00009 2.02861 R14 2.02570 -0.00003 0.00012 -0.00054 -0.00042 2.02528 R15 2.03515 0.00010 0.00022 -0.00024 -0.00002 2.03513 A1 2.03268 -0.00024 0.00094 -0.00133 -0.00038 2.03231 A2 1.88599 -0.00010 -0.00030 -0.00109 -0.00139 1.88461 A3 1.90856 0.00017 0.00023 0.00030 0.00054 1.90910 A4 1.87446 0.00009 -0.00082 -0.00067 -0.00150 1.87296 A5 1.90365 0.00012 0.00100 0.00013 0.00113 1.90479 A6 1.84965 -0.00003 -0.00135 0.00308 0.00173 1.85138 A7 2.03268 -0.00024 0.00094 -0.00133 -0.00038 2.03231 A8 1.88599 -0.00010 -0.00030 -0.00109 -0.00139 1.88461 A9 1.90856 0.00017 0.00023 0.00030 0.00054 1.90910 A10 1.87446 0.00009 -0.00082 -0.00067 -0.00150 1.87296 A11 1.90365 0.00012 0.00100 0.00013 0.00113 1.90479 A12 1.84965 -0.00003 -0.00135 0.00308 0.00173 1.85138 A13 2.21664 0.00041 0.00072 0.00040 0.00107 2.21771 A14 1.99236 -0.00052 -0.00052 -0.00144 -0.00201 1.99035 A15 2.07370 0.00012 -0.00017 0.00154 0.00132 2.07502 A16 2.11453 0.00005 0.00064 -0.00127 -0.00067 2.11386 A17 2.13860 0.00015 0.00068 -0.00156 -0.00092 2.13769 A18 2.03004 -0.00021 -0.00135 0.00278 0.00139 2.03143 A19 2.11453 0.00005 0.00064 -0.00127 -0.00067 2.11386 A20 2.13860 0.00015 0.00068 -0.00156 -0.00092 2.13769 A21 2.03004 -0.00021 -0.00135 0.00278 0.00139 2.03143 A22 2.21664 0.00041 0.00072 0.00040 0.00107 2.21771 A23 1.99236 -0.00052 -0.00052 -0.00144 -0.00201 1.99035 A24 2.07370 0.00012 -0.00017 0.00154 0.00132 2.07502 D1 1.30242 0.00013 0.00611 0.02120 0.02731 1.32973 D2 -2.87054 0.00000 0.00545 0.01858 0.02403 -2.84652 D3 -0.86479 0.00000 0.00382 0.02179 0.02561 -0.83918 D4 -2.87054 0.00000 0.00545 0.01858 0.02403 -2.84652 D5 -0.76033 -0.00012 0.00479 0.01596 0.02075 -0.73958 D6 1.24543 -0.00013 0.00316 0.01917 0.02233 1.26775 D7 -0.86479 0.00000 0.00382 0.02179 0.02561 -0.83918 D8 1.24543 -0.00013 0.00316 0.01917 0.02233 1.26775 D9 -3.03201 -0.00013 0.00153 0.02238 0.02391 -3.00810 D10 0.01339 -0.00042 -0.00075 -0.05815 -0.05890 -0.04551 D11 3.12069 -0.00003 0.00035 -0.04061 -0.04027 3.08042 D12 -2.10295 -0.00019 -0.00036 -0.05533 -0.05569 -2.15863 D13 1.00435 0.00019 0.00074 -0.03779 -0.03706 0.96729 D14 2.18311 -0.00026 0.00115 -0.05865 -0.05750 2.12561 D15 -0.99277 0.00012 0.00225 -0.04111 -0.03887 -1.03164 D16 0.01339 -0.00042 -0.00075 -0.05815 -0.05890 -0.04551 D17 3.12069 -0.00003 0.00035 -0.04061 -0.04027 3.08042 D18 -2.10295 -0.00019 -0.00036 -0.05533 -0.05569 -2.15863 D19 1.00435 0.00019 0.00074 -0.03779 -0.03706 0.96729 D20 2.18311 -0.00026 0.00115 -0.05865 -0.05750 2.12561 D21 -0.99277 0.00012 0.00225 -0.04111 -0.03887 -1.03164 D22 3.10671 0.00049 0.00117 0.01617 0.01735 3.12406 D23 -0.03979 -0.00032 -0.00118 0.00102 -0.00016 -0.03995 D24 0.00083 0.00009 0.00003 -0.00204 -0.00202 -0.00119 D25 3.13752 -0.00071 -0.00233 -0.01719 -0.01953 3.11799 D26 3.10671 0.00049 0.00117 0.01617 0.01735 3.12406 D27 0.00083 0.00009 0.00003 -0.00204 -0.00202 -0.00119 D28 -0.03979 -0.00032 -0.00118 0.00102 -0.00016 -0.03995 D29 3.13752 -0.00071 -0.00233 -0.01719 -0.01953 3.11799 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.094268 0.001800 NO RMS Displacement 0.035408 0.001200 NO Predicted change in Energy=-6.000642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495901 0.588313 -1.028896 2 6 0 -0.495901 -0.588313 -1.028896 3 6 0 -1.570823 -0.564750 0.038895 4 6 0 -1.719781 0.327485 0.995168 5 6 0 1.719781 -0.327485 0.995168 6 6 0 1.570823 0.564750 0.038895 7 1 0 0.998047 0.604038 -1.993260 8 1 0 -0.998047 -0.604038 -1.993260 9 1 0 -2.278506 -1.373338 -0.033105 10 1 0 -2.530330 0.259729 1.695745 11 1 0 2.530330 -0.259729 1.695745 12 1 0 2.278506 1.373338 -0.033105 13 1 0 1.037937 -1.142794 1.132902 14 1 0 -1.037937 1.142794 1.132902 15 1 0 0.053700 -1.523270 -0.960525 16 1 0 -0.053700 1.523270 -0.960525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538869 0.000000 3 C 2.596358 1.515319 0.000000 4 C 3.012327 2.536416 1.316332 0.000000 5 C 2.536416 3.012327 3.434943 3.501368 0.000000 6 C 1.515319 2.596358 3.338519 3.434943 1.316332 7 H 1.087380 2.140929 3.477759 4.048923 3.212373 8 H 2.140929 1.087380 2.111698 3.212373 4.048923 9 H 3.540764 2.187589 1.076947 2.064539 4.258809 10 H 4.085304 3.504532 2.084604 1.073494 4.347307 11 H 3.504532 4.085304 4.433695 4.347307 1.073494 12 H 2.187589 3.540764 4.310302 4.258809 2.064539 13 H 2.822039 2.708039 2.887320 3.128210 1.071732 14 H 2.708039 2.822039 2.096789 1.071732 3.128210 15 H 2.158472 1.086684 2.134638 3.224170 2.833807 16 H 1.086684 2.158472 2.767730 2.833807 3.224170 6 7 8 9 10 6 C 0.000000 7 H 2.111698 0.000000 8 H 3.477759 2.333204 0.000000 9 H 4.310302 4.299770 2.464468 0.000000 10 H 4.433695 5.116322 4.086899 2.391495 0.000000 11 H 2.084604 4.086899 5.116322 5.230101 5.087251 12 H 1.076947 2.464468 4.299770 5.320770 5.230101 13 H 2.096789 3.581326 3.769400 3.522998 3.875099 14 H 2.887320 3.769400 3.581326 3.038010 1.823138 15 H 2.767730 2.546325 1.737153 2.514314 4.112429 16 H 2.134638 1.737153 2.546325 3.768317 3.845257 11 12 13 14 15 11 H 0.000000 12 H 2.391495 0.000000 13 H 1.823138 3.038010 0.000000 14 H 3.875099 3.522998 3.087581 0.000000 15 H 3.845257 3.768317 2.344338 3.561180 0.000000 16 H 4.112429 2.514314 3.561180 2.344338 3.048433 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 -0.526302 -0.561281 1.023364 2 6 0 0.526302 0.561281 1.023364 3 6 0 0.377229 1.626077 -0.044427 4 6 0 -0.526302 1.669701 -1.000701 5 6 0 0.526302 -1.669701 -1.000701 6 6 0 -0.377229 -1.626077 -0.044427 7 1 0 -0.483212 -1.061822 1.987727 8 1 0 0.483212 1.061822 1.987727 9 1 0 1.097537 2.423440 0.027573 10 1 0 -0.553773 2.482613 -1.701277 11 1 0 0.553773 -2.482613 -1.701277 12 1 0 -1.097537 -2.423440 0.027573 13 1 0 1.256303 -0.897213 -1.138434 14 1 0 -1.256303 0.897213 -1.138434 15 1 0 1.519103 0.124756 0.954993 16 1 0 -1.519103 -0.124756 0.954993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2929408 2.6026618 2.1631990 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7804393221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.687706980 A.U. after 10 cycles Convg = 0.6302D-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 0.000371340 0.000282106 0.000269627 2 6 -0.000371340 -0.000282106 0.000269627 3 6 0.000423292 0.000454581 0.000503595 4 6 0.000141131 -0.000844822 -0.000508806 5 6 -0.000141131 0.000844822 -0.000508806 6 6 -0.000423292 -0.000454581 0.000503595 7 1 0.000037637 0.000058963 -0.000134214 8 1 -0.000037637 -0.000058963 -0.000134214 9 1 -0.000109734 -0.000046791 -0.000122233 10 1 -0.000056133 0.000242001 0.000010852 11 1 0.000056133 -0.000242001 0.000010852 12 1 0.000109734 0.000046791 -0.000122233 13 1 0.000129703 -0.000264247 0.000073331 14 1 -0.000129703 0.000264247 0.000073331 15 1 -0.000080848 0.000033968 -0.000092152 16 1 0.000080848 -0.000033968 -0.000092152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844822 RMS 0.000298904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000532909 RMS 0.000151169 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.70D-05 DEPred=-6.00D-05 R= 6.16D-01 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.0363D+00 5.6439D-01 Trust test= 6.16D-01 RLast= 1.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00237 0.00820 0.01265 0.01735 Eigenvalues --- 0.02681 0.02683 0.02709 0.03515 0.03830 Eigenvalues --- 0.04504 0.05082 0.05207 0.09855 0.09909 Eigenvalues --- 0.13194 0.13866 0.14834 0.15999 0.16000 Eigenvalues --- 0.16000 0.16066 0.16304 0.22000 0.22001 Eigenvalues --- 0.22210 0.24778 0.28519 0.28590 0.35187 Eigenvalues --- 0.36756 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37268 0.37433 0.40676 Eigenvalues --- 0.53930 0.59647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.11371910D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69441 0.25174 0.05386 Iteration 1 RMS(Cart)= 0.01186386 RMS(Int)= 0.00006590 Iteration 2 RMS(Cart)= 0.00010496 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 ClnCor: largest displacement from symmetrization is 6.05D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90804 0.00032 -0.00030 0.00102 0.00072 2.90876 R2 2.86354 -0.00022 -0.00070 -0.00024 -0.00094 2.86260 R3 2.05485 0.00014 0.00045 0.00010 0.00055 2.05540 R4 2.05353 -0.00008 0.00003 -0.00025 -0.00022 2.05332 R5 2.86354 -0.00022 -0.00070 -0.00024 -0.00094 2.86260 R6 2.05485 0.00014 0.00045 0.00010 0.00055 2.05540 R7 2.05353 -0.00008 0.00003 -0.00025 -0.00022 2.05332 R8 2.48751 -0.00053 -0.00032 -0.00068 -0.00100 2.48650 R9 2.03513 0.00012 0.00010 0.00022 0.00032 2.03545 R10 2.02861 0.00003 0.00006 0.00004 0.00010 2.02871 R11 2.02528 0.00013 0.00018 0.00020 0.00037 2.02566 R12 2.48751 -0.00053 -0.00032 -0.00068 -0.00100 2.48650 R13 2.02861 0.00003 0.00006 0.00004 0.00010 2.02871 R14 2.02528 0.00013 0.00018 0.00020 0.00037 2.02566 R15 2.03513 0.00012 0.00010 0.00022 0.00032 2.03545 A1 2.03231 -0.00010 0.00052 -0.00093 -0.00040 2.03190 A2 1.88461 0.00007 0.00030 -0.00019 0.00011 1.88471 A3 1.90910 0.00002 -0.00007 0.00053 0.00047 1.90957 A4 1.87296 0.00000 0.00010 0.00014 0.00024 1.87320 A5 1.90479 0.00007 0.00009 0.00041 0.00050 1.90529 A6 1.85138 -0.00006 -0.00111 0.00010 -0.00102 1.85036 A7 2.03231 -0.00010 0.00052 -0.00093 -0.00040 2.03190 A8 1.88461 0.00007 0.00030 -0.00019 0.00011 1.88471 A9 1.90910 0.00002 -0.00007 0.00053 0.00047 1.90957 A10 1.87296 0.00000 0.00010 0.00014 0.00024 1.87320 A11 1.90479 0.00007 0.00009 0.00041 0.00050 1.90529 A12 1.85138 -0.00006 -0.00111 0.00010 -0.00102 1.85036 A13 2.21771 0.00017 -0.00002 0.00079 0.00079 2.21850 A14 1.99035 -0.00015 0.00039 -0.00110 -0.00071 1.98965 A15 2.07502 -0.00002 -0.00048 0.00032 -0.00015 2.07487 A16 2.11386 0.00011 0.00048 0.00040 0.00089 2.11475 A17 2.13769 0.00016 0.00058 0.00075 0.00133 2.13901 A18 2.03143 -0.00027 -0.00101 -0.00113 -0.00213 2.02930 A19 2.11386 0.00011 0.00048 0.00040 0.00089 2.11475 A20 2.13769 0.00016 0.00058 0.00075 0.00133 2.13901 A21 2.03143 -0.00027 -0.00101 -0.00113 -0.00213 2.02930 A22 2.21771 0.00017 -0.00002 0.00079 0.00079 2.21850 A23 1.99035 -0.00015 0.00039 -0.00110 -0.00071 1.98965 A24 2.07502 -0.00002 -0.00048 0.00032 -0.00015 2.07487 D1 1.32973 0.00005 -0.00570 -0.00149 -0.00718 1.32255 D2 -2.84652 0.00004 -0.00498 -0.00207 -0.00705 -2.85357 D3 -0.83918 0.00002 -0.00617 -0.00178 -0.00795 -0.84714 D4 -2.84652 0.00004 -0.00498 -0.00207 -0.00705 -2.85357 D5 -0.73958 0.00003 -0.00427 -0.00266 -0.00693 -0.74651 D6 1.26775 0.00001 -0.00545 -0.00237 -0.00782 1.25993 D7 -0.83918 0.00002 -0.00617 -0.00178 -0.00795 -0.84714 D8 1.26775 0.00001 -0.00545 -0.00237 -0.00782 1.25993 D9 -3.00810 -0.00001 -0.00664 -0.00208 -0.00872 -3.01682 D10 -0.04551 0.00012 0.01767 0.00074 0.01841 -0.02710 D11 3.08042 -0.00001 0.01246 0.00146 0.01392 3.09434 D12 -2.15863 0.00009 0.01686 0.00149 0.01835 -2.14029 D13 0.96729 -0.00004 0.01165 0.00221 0.01386 0.98115 D14 2.12561 0.00013 0.01807 0.00110 0.01916 2.14478 D15 -1.03164 0.00000 0.01285 0.00182 0.01467 -1.01697 D16 -0.04551 0.00012 0.01767 0.00074 0.01841 -0.02710 D17 3.08042 -0.00001 0.01246 0.00146 0.01392 3.09434 D18 -2.15863 0.00009 0.01686 0.00149 0.01835 -2.14029 D19 0.96729 -0.00004 0.01165 0.00221 0.01386 0.98115 D20 2.12561 0.00013 0.01807 0.00110 0.01916 2.14478 D21 -1.03164 0.00000 0.01285 0.00182 0.01467 -1.01697 D22 3.12406 -0.00021 -0.00480 -0.00072 -0.00552 3.11855 D23 -0.03995 0.00008 -0.00047 0.00019 -0.00028 -0.04023 D24 -0.00119 -0.00007 0.00063 -0.00146 -0.00083 -0.00201 D25 3.11799 0.00022 0.00496 -0.00056 0.00441 3.12240 D26 3.12406 -0.00021 -0.00480 -0.00072 -0.00552 3.11855 D27 -0.00119 -0.00007 0.00063 -0.00146 -0.00083 -0.00201 D28 -0.03995 0.00008 -0.00047 0.00019 -0.00028 -0.04023 D29 3.11799 0.00022 0.00496 -0.00056 0.00441 3.12240 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.032351 0.001800 NO RMS Displacement 0.011852 0.001200 NO Predicted change in Energy=-9.320317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496476 0.588077 -1.026631 2 6 0 -0.496476 -0.588077 -1.026631 3 6 0 -1.567869 -0.565643 0.044024 4 6 0 -1.725248 0.334319 0.990930 5 6 0 1.725248 -0.334319 0.990930 6 6 0 1.567869 0.565643 0.044024 7 1 0 1.001382 0.601361 -1.989916 8 1 0 -1.001382 -0.601361 -1.989916 9 1 0 -2.268356 -1.381357 -0.020045 10 1 0 -2.535628 0.267410 1.691865 11 1 0 2.535628 -0.267410 1.691865 12 1 0 2.268356 1.381357 -0.020045 13 1 0 1.053745 -1.159913 1.119435 14 1 0 -1.053745 1.159913 1.119435 15 1 0 0.052126 -1.523803 -0.962739 16 1 0 -0.052126 1.523803 -0.962739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539250 0.000000 3 C 2.595938 1.514822 0.000000 4 C 3.011811 2.535990 1.315801 0.000000 5 C 2.535990 3.011811 3.434350 3.514684 0.000000 6 C 1.514822 2.595938 3.333565 3.434350 1.315801 7 H 1.087669 2.141555 3.478485 4.048613 3.207012 8 H 2.141555 1.087669 2.111657 3.207012 4.048613 9 H 3.540647 2.186793 1.077114 2.064117 4.250557 10 H 4.084936 3.504314 2.084686 1.073546 4.359868 11 H 3.504314 4.084936 4.432043 4.359868 1.073546 12 H 2.186793 3.540647 4.302503 4.250557 2.064117 13 H 2.823405 2.708465 2.895259 3.157855 1.071931 14 H 2.708465 2.823405 2.097230 1.071931 3.157855 15 H 2.159066 1.086569 2.134485 3.229319 2.833908 16 H 1.086569 2.159066 2.770710 2.833908 3.229319 6 7 8 9 10 6 C 0.000000 7 H 2.111657 0.000000 8 H 3.478485 2.336151 0.000000 9 H 4.302503 4.301481 2.468604 0.000000 10 H 4.432043 5.116393 4.082180 2.391757 0.000000 11 H 2.084686 4.082180 5.116393 5.220131 5.099378 12 H 1.077114 2.468604 4.301481 5.311717 5.220131 13 H 2.097230 3.573918 3.768765 3.519063 3.904936 14 H 2.895259 3.768765 3.573918 3.038378 1.822145 15 H 2.770710 2.544112 1.736627 2.508705 4.117261 16 H 2.134485 1.736627 2.544112 3.773632 3.846196 11 12 13 14 15 11 H 0.000000 12 H 2.391757 0.000000 13 H 1.822145 3.038378 0.000000 14 H 3.904936 3.519063 3.134183 0.000000 15 H 3.846196 3.773632 2.339039 3.572216 0.000000 16 H 4.117261 2.508705 3.572216 2.339039 3.049390 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 -0.527938 -0.560004 1.021785 2 6 0 0.527938 0.560004 1.021785 3 6 0 0.384070 1.621929 -0.048870 4 6 0 -0.527938 1.676166 -0.995776 5 6 0 0.527938 -1.676166 -0.995776 6 6 0 -0.384070 -1.621929 -0.048870 7 1 0 -0.483841 -1.063155 1.985070 8 1 0 0.483841 1.063155 1.985070 9 1 0 1.115023 2.410458 0.015199 10 1 0 -0.553422 2.488903 -1.696712 11 1 0 0.553422 -2.488903 -1.696712 12 1 0 -1.115023 -2.410458 0.015199 13 1 0 1.271998 -0.915313 -1.124281 14 1 0 -1.271998 0.915313 -1.124281 15 1 0 1.519876 0.121130 0.957892 16 1 0 -1.519876 -0.121130 0.957892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2952510 2.5954571 2.1654276 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7603046899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.687716079 A.U. after 10 cycles Convg = 0.1382D-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 0.000036945 0.000061410 -0.000013412 2 6 -0.000036945 -0.000061410 -0.000013412 3 6 0.000059327 -0.000009128 0.000011506 4 6 -0.000022174 0.000013625 -0.000048245 5 6 0.000022174 -0.000013625 -0.000048245 6 6 -0.000059327 0.000009128 0.000011506 7 1 -0.000000596 0.000000461 0.000006192 8 1 0.000000596 -0.000000461 0.000006192 9 1 -0.000017772 -0.000013419 -0.000016457 10 1 0.000010700 0.000013337 0.000026954 11 1 -0.000010700 -0.000013337 0.000026954 12 1 0.000017772 0.000013419 -0.000016457 13 1 -0.000003972 -0.000006250 0.000034971 14 1 0.000003972 0.000006250 0.000034971 15 1 -0.000001000 0.000041237 -0.000001509 16 1 0.000001000 -0.000041237 -0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061410 RMS 0.000026507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037994 RMS 0.000016871 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -9.10D-06 DEPred=-9.32D-06 R= 9.76D-01 SS= 1.41D+00 RLast= 6.28D-02 DXNew= 4.0363D+00 1.8827D-01 Trust test= 9.76D-01 RLast= 6.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00237 0.00826 0.01265 0.01710 Eigenvalues --- 0.02681 0.02682 0.02714 0.03515 0.04012 Eigenvalues --- 0.04465 0.05206 0.05383 0.09853 0.09913 Eigenvalues --- 0.13193 0.13824 0.14675 0.15998 0.16000 Eigenvalues --- 0.16000 0.16057 0.16221 0.21999 0.22001 Eigenvalues --- 0.22033 0.25118 0.28442 0.28519 0.35272 Eigenvalues --- 0.36772 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37301 0.40502 Eigenvalues --- 0.53930 0.60316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.74738826D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01787 -0.00043 -0.01247 -0.00497 Iteration 1 RMS(Cart)= 0.00090668 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90876 0.00001 0.00004 0.00003 0.00007 2.90883 R2 2.86260 -0.00002 0.00004 -0.00010 -0.00006 2.86254 R3 2.05540 -0.00001 -0.00002 0.00001 -0.00001 2.05538 R4 2.05332 -0.00004 -0.00001 -0.00008 -0.00008 2.05323 R5 2.86260 -0.00002 0.00004 -0.00010 -0.00006 2.86254 R6 2.05540 -0.00001 -0.00002 0.00001 -0.00001 2.05538 R7 2.05332 -0.00004 -0.00001 -0.00008 -0.00008 2.05323 R8 2.48650 0.00003 0.00000 0.00001 0.00001 2.48651 R9 2.03545 0.00002 0.00000 0.00007 0.00007 2.03552 R10 2.02871 0.00001 0.00000 0.00003 0.00003 2.02873 R11 2.02566 0.00001 -0.00001 0.00003 0.00002 2.02568 R12 2.48650 0.00003 0.00000 0.00001 0.00001 2.48651 R13 2.02871 0.00001 0.00000 0.00003 0.00003 2.02873 R14 2.02566 0.00001 -0.00001 0.00003 0.00002 2.02568 R15 2.03545 0.00002 0.00000 0.00007 0.00007 2.03552 A1 2.03190 -0.00004 -0.00005 -0.00004 -0.00009 2.03181 A2 1.88471 0.00001 -0.00001 0.00009 0.00008 1.88480 A3 1.90957 0.00000 0.00001 -0.00018 -0.00017 1.90940 A4 1.87320 0.00002 0.00001 0.00001 0.00002 1.87322 A5 1.90529 0.00002 -0.00001 0.00007 0.00006 1.90535 A6 1.85036 0.00000 0.00007 0.00006 0.00013 1.85049 A7 2.03190 -0.00004 -0.00005 -0.00004 -0.00009 2.03181 A8 1.88471 0.00001 -0.00001 0.00009 0.00008 1.88480 A9 1.90957 0.00000 0.00001 -0.00018 -0.00017 1.90940 A10 1.87320 0.00002 0.00001 0.00001 0.00002 1.87322 A11 1.90529 0.00002 -0.00001 0.00007 0.00006 1.90535 A12 1.85036 0.00000 0.00007 0.00006 0.00013 1.85049 A13 2.21850 0.00000 0.00000 0.00004 0.00004 2.21854 A14 1.98965 -0.00001 -0.00003 -0.00006 -0.00008 1.98956 A15 2.07487 0.00001 0.00003 0.00000 0.00003 2.07490 A16 2.11475 0.00002 -0.00002 0.00011 0.00009 2.11484 A17 2.13901 0.00002 -0.00002 0.00014 0.00012 2.13913 A18 2.02930 -0.00004 0.00004 -0.00026 -0.00022 2.02908 A19 2.11475 0.00002 -0.00002 0.00011 0.00009 2.11484 A20 2.13901 0.00002 -0.00002 0.00014 0.00012 2.13913 A21 2.02930 -0.00004 0.00004 -0.00026 -0.00022 2.02908 A22 2.21850 0.00000 0.00000 0.00004 0.00004 2.21854 A23 1.98965 -0.00001 -0.00003 -0.00006 -0.00008 1.98956 A24 2.07487 0.00001 0.00003 0.00000 0.00003 2.07490 D1 1.32255 -0.00001 0.00010 -0.00039 -0.00029 1.32226 D2 -2.85357 -0.00001 0.00008 -0.00034 -0.00026 -2.85383 D3 -0.84714 -0.00001 0.00015 -0.00031 -0.00016 -0.84729 D4 -2.85357 -0.00001 0.00008 -0.00034 -0.00026 -2.85383 D5 -0.74651 -0.00001 0.00005 -0.00028 -0.00024 -0.74674 D6 1.25993 0.00000 0.00012 -0.00025 -0.00013 1.25980 D7 -0.84714 -0.00001 0.00015 -0.00031 -0.00016 -0.84729 D8 1.25993 0.00000 0.00012 -0.00025 -0.00013 1.25980 D9 -3.01682 0.00000 0.00020 -0.00023 -0.00003 -3.01685 D10 -0.02710 0.00000 -0.00067 0.00010 -0.00057 -0.02766 D11 3.09434 0.00000 -0.00047 -0.00081 -0.00128 3.09306 D12 -2.14029 0.00000 -0.00063 0.00000 -0.00063 -2.14091 D13 0.98115 0.00000 -0.00043 -0.00091 -0.00134 0.97981 D14 2.14478 -0.00001 -0.00071 -0.00011 -0.00082 2.14396 D15 -1.01697 -0.00002 -0.00051 -0.00102 -0.00153 -1.01850 D16 -0.02710 0.00000 -0.00067 0.00010 -0.00057 -0.02766 D17 3.09434 0.00000 -0.00047 -0.00081 -0.00128 3.09306 D18 -2.14029 0.00000 -0.00063 0.00000 -0.00063 -2.14091 D19 0.98115 0.00000 -0.00043 -0.00091 -0.00134 0.97981 D20 2.14478 -0.00001 -0.00071 -0.00011 -0.00082 2.14396 D21 -1.01697 -0.00002 -0.00051 -0.00102 -0.00153 -1.01850 D22 3.11855 0.00001 0.00016 -0.00012 0.00004 3.11859 D23 -0.04023 -0.00002 0.00004 -0.00086 -0.00082 -0.04105 D24 -0.00201 0.00002 -0.00005 0.00083 0.00078 -0.00123 D25 3.12240 -0.00001 -0.00017 0.00010 -0.00007 3.12232 D26 3.11855 0.00001 0.00016 -0.00012 0.00004 3.11859 D27 -0.00201 0.00002 -0.00005 0.00083 0.00078 -0.00123 D28 -0.04023 -0.00002 0.00004 -0.00086 -0.00082 -0.04105 D29 3.12240 -0.00001 -0.00017 0.00010 -0.00007 3.12232 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002503 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-9.949442D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496451 0.588122 -1.026926 2 6 0 -0.496451 -0.588122 -1.026926 3 6 0 -1.567656 -0.565743 0.043873 4 6 0 -1.724593 0.333838 0.991221 5 6 0 1.724593 -0.333838 0.991221 6 6 0 1.567656 0.565743 0.043873 7 1 0 1.001486 0.601437 -1.990135 8 1 0 -1.001486 -0.601437 -1.990135 9 1 0 -2.268860 -1.380827 -0.020946 10 1 0 -2.534870 0.266959 1.692298 11 1 0 2.534870 -0.266959 1.692298 12 1 0 2.268860 1.380827 -0.020946 13 1 0 1.052421 -1.158769 1.120583 14 1 0 -1.052421 1.158769 1.120583 15 1 0 0.052352 -1.523681 -0.963046 16 1 0 -0.052352 1.523681 -0.963046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539287 0.000000 3 C 2.595872 1.514791 0.000000 4 C 3.011746 2.535993 1.315805 0.000000 5 C 2.535993 3.011746 3.433679 3.513215 0.000000 6 C 1.514791 2.595872 3.333233 3.433679 1.315805 7 H 1.087662 2.141644 3.478504 4.048654 3.207196 8 H 2.141644 1.087662 2.111637 3.207196 4.048654 9 H 3.540579 2.186735 1.077149 2.064167 4.250686 10 H 4.084879 3.504354 2.084754 1.073560 4.358382 11 H 3.504354 4.084879 4.431399 4.358382 1.073560 12 H 2.186735 3.540579 4.302579 4.250686 2.064167 13 H 2.823566 2.708586 2.894095 3.155379 1.071943 14 H 2.708586 2.823566 2.097311 1.071943 3.155379 15 H 2.158939 1.086524 2.134468 3.229097 2.833950 16 H 1.086524 2.158939 2.770509 2.833950 3.229097 6 7 8 9 10 6 C 0.000000 7 H 2.111637 0.000000 8 H 3.478504 2.336408 0.000000 9 H 4.302579 4.301423 2.468074 0.000000 10 H 4.431399 5.116445 4.082363 2.391895 0.000000 11 H 2.084754 4.082363 5.116445 5.220319 5.097778 12 H 1.077149 2.468074 4.301423 5.312027 5.220319 13 H 2.097311 3.574561 3.769048 3.518992 3.902335 14 H 2.894095 3.769048 3.574561 3.038480 1.822043 15 H 2.770509 2.543992 1.736669 2.509179 4.117154 16 H 2.134468 1.736669 2.543992 3.773145 3.846180 11 12 13 14 15 11 H 0.000000 12 H 2.391895 0.000000 13 H 1.822043 3.038480 0.000000 14 H 3.902335 3.518992 3.130709 0.000000 15 H 3.846180 3.773145 2.339831 3.571774 0.000000 16 H 4.117154 2.509179 3.571774 2.339831 3.049159 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 -0.527836 -0.560125 1.022046 2 6 0 0.527836 0.560125 1.022046 3 6 0 0.383757 1.621832 -0.048753 4 6 0 -0.527836 1.675428 -0.996101 5 6 0 0.527836 -1.675428 -0.996101 6 6 0 -0.383757 -1.621832 -0.048753 7 1 0 -0.483619 -1.063397 1.985255 8 1 0 0.483619 1.063397 1.985255 9 1 0 1.113793 2.411197 0.016066 10 1 0 -0.553556 2.488054 -1.697178 11 1 0 0.553556 -2.488054 -1.697178 12 1 0 -1.113793 -2.411197 0.016066 13 1 0 1.270956 -0.913786 -1.125463 14 1 0 -1.270956 0.913786 -1.125463 15 1 0 1.519747 0.121300 0.958166 16 1 0 -1.519747 -0.121300 0.958166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943439 2.5966866 2.1657075 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 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7691622356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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=4687432. SCF Done: E(RHF) = -231.687716154 A.U. after 8 cycles Convg = 0.5053D-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 -0.000004783 0.000025876 0.000002293 2 6 0.000004783 -0.000025876 0.000002293 3 6 -0.000025389 0.000012773 -0.000036863 4 6 0.000012838 -0.000009609 0.000026190 5 6 -0.000012838 0.000009609 0.000026190 6 6 0.000025389 -0.000012773 -0.000036863 7 1 -0.000005345 -0.000000678 0.000005232 8 1 0.000005345 0.000000678 0.000005232 9 1 0.000007973 -0.000005866 0.000010464 10 1 -0.000003801 0.000008146 -0.000000947 11 1 0.000003801 -0.000008146 -0.000000947 12 1 -0.000007973 0.000005866 0.000010464 13 1 0.000003895 -0.000006123 -0.000000444 14 1 -0.000003895 0.000006123 -0.000000444 15 1 0.000000700 0.000001623 -0.000005925 16 1 -0.000000700 -0.000001623 -0.000005925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036863 RMS 0.000013298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020427 RMS 0.000005921 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -7.48D-08 DEPred=-9.95D-08 R= 7.51D-01 Trust test= 7.51D-01 RLast= 4.19D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00237 0.00887 0.01266 0.02146 Eigenvalues --- 0.02681 0.02682 0.02752 0.03516 0.04186 Eigenvalues --- 0.04483 0.05206 0.05337 0.09785 0.09852 Eigenvalues --- 0.13192 0.13305 0.14238 0.15998 0.16000 Eigenvalues --- 0.16000 0.16069 0.16329 0.21999 0.22001 Eigenvalues --- 0.22025 0.24681 0.28334 0.28519 0.34873 Eigenvalues --- 0.36563 0.36969 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37331 0.40195 Eigenvalues --- 0.53930 0.59732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.92092583D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73421 0.30000 -0.01818 -0.01331 -0.00272 Iteration 1 RMS(Cart)= 0.00014741 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 5.02D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90883 0.00001 0.00002 0.00001 0.00004 2.90887 R2 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R3 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05537 R4 2.05323 0.00000 0.00001 -0.00003 -0.00001 2.05322 R5 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R6 2.05538 -0.00001 0.00000 -0.00002 -0.00002 2.05537 R7 2.05323 0.00000 0.00001 -0.00003 -0.00001 2.05322 R8 2.48651 0.00002 -0.00002 0.00006 0.00004 2.48655 R9 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 R10 2.02873 0.00000 -0.00001 0.00001 0.00000 2.02874 R11 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R12 2.48651 0.00002 -0.00002 0.00006 0.00004 2.48655 R13 2.02873 0.00000 -0.00001 0.00001 0.00000 2.02874 R14 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R15 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 A1 2.03181 -0.00001 -0.00002 -0.00003 -0.00004 2.03177 A2 1.88480 0.00000 -0.00003 0.00003 -0.00001 1.88479 A3 1.90940 0.00000 0.00007 -0.00007 0.00000 1.90939 A4 1.87322 0.00000 0.00000 0.00001 0.00001 1.87323 A5 1.90535 0.00001 0.00000 0.00006 0.00006 1.90541 A6 1.85049 0.00000 -0.00001 0.00000 -0.00001 1.85048 A7 2.03181 -0.00001 -0.00002 -0.00003 -0.00004 2.03177 A8 1.88480 0.00000 -0.00003 0.00003 -0.00001 1.88479 A9 1.90940 0.00000 0.00007 -0.00007 0.00000 1.90939 A10 1.87322 0.00000 0.00000 0.00001 0.00001 1.87323 A11 1.90535 0.00001 0.00000 0.00006 0.00006 1.90541 A12 1.85049 0.00000 -0.00001 0.00000 -0.00001 1.85048 A13 2.21854 0.00000 0.00002 -0.00002 0.00000 2.21854 A14 1.98956 0.00000 -0.00002 0.00004 0.00001 1.98957 A15 2.07490 0.00000 0.00001 -0.00002 0.00000 2.07490 A16 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A17 2.13913 0.00000 -0.00002 0.00003 0.00002 2.13915 A18 2.02908 -0.00001 0.00004 -0.00008 -0.00004 2.02904 A19 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A20 2.13913 0.00000 -0.00002 0.00003 0.00002 2.13915 A21 2.02908 -0.00001 0.00004 -0.00008 -0.00004 2.02904 A22 2.21854 0.00000 0.00002 -0.00002 0.00000 2.21854 A23 1.98956 0.00000 -0.00002 0.00004 0.00001 1.98957 A24 2.07490 0.00000 0.00001 -0.00002 0.00000 2.07490 D1 1.32226 0.00001 0.00013 -0.00007 0.00007 1.32233 D2 -2.85383 0.00000 0.00009 -0.00005 0.00005 -2.85378 D3 -0.84729 0.00000 0.00010 -0.00007 0.00003 -0.84726 D4 -2.85383 0.00000 0.00009 -0.00005 0.00005 -2.85378 D5 -0.74674 0.00000 0.00005 -0.00003 0.00003 -0.74671 D6 1.25980 0.00000 0.00006 -0.00005 0.00001 1.25981 D7 -0.84729 0.00000 0.00010 -0.00007 0.00003 -0.84726 D8 1.25980 0.00000 0.00006 -0.00005 0.00001 1.25981 D9 -3.01685 0.00000 0.00006 -0.00007 -0.00001 -3.01686 D10 -0.02766 0.00000 -0.00015 0.00007 -0.00007 -0.02774 D11 3.09306 0.00000 0.00016 0.00019 0.00035 3.09341 D12 -2.14091 0.00000 -0.00009 0.00005 -0.00004 -2.14096 D13 0.97981 0.00001 0.00022 0.00016 0.00038 0.98019 D14 2.14396 0.00000 -0.00007 0.00001 -0.00007 2.14389 D15 -1.01850 0.00000 0.00024 0.00012 0.00036 -1.01815 D16 -0.02766 0.00000 -0.00015 0.00007 -0.00007 -0.02774 D17 3.09306 0.00000 0.00016 0.00019 0.00035 3.09341 D18 -2.14091 0.00000 -0.00009 0.00005 -0.00004 -2.14096 D19 0.97981 0.00001 0.00022 0.00016 0.00038 0.98019 D20 2.14396 0.00000 -0.00007 0.00001 -0.00007 2.14389 D21 -1.01850 0.00000 0.00024 0.00012 0.00036 -1.01815 D22 3.11859 0.00000 0.00005 0.00003 0.00008 3.11867 D23 -0.04105 0.00001 0.00023 0.00009 0.00032 -0.04073 D24 -0.00123 -0.00001 -0.00027 -0.00009 -0.00036 -0.00159 D25 3.12232 0.00000 -0.00009 -0.00003 -0.00012 3.12220 D26 3.11859 0.00000 0.00005 0.00003 0.00008 3.11867 D27 -0.00123 -0.00001 -0.00027 -0.00009 -0.00036 -0.00159 D28 -0.04105 0.00001 0.00023 0.00009 0.00032 -0.04073 D29 3.12232 0.00000 -0.00009 -0.00003 -0.00012 3.12220 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.682503D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0865 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5148 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0865 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3158 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0719 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0736 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0719 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4143 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9909 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.4003 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.3275 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.1686 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.0251 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4143 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.9909 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.4003 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.3275 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.1686 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.0251 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.1133 -DE/DX = 0.0 ! ! A14 A(2,3,9) 113.9934 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.8829 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.1716 -DE/DX = 0.0 ! ! A17 A(3,4,14) 122.5631 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2578 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.1716 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.5631 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2578 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.1133 -DE/DX = 0.0 ! ! A23 A(1,6,12) 113.9934 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.8829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 75.7601 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -163.5125 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -48.5463 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -163.5125 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -42.7851 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 72.1811 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -48.5463 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 72.1811 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -172.8526 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -1.585 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 177.2193 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.6652 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 56.139 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 122.8399 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -58.3558 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.585 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 177.2193 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -122.6652 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 56.139 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 122.8399 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -58.3558 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.6819 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -2.3517 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0706 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 178.8959 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 178.6819 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.0706 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -2.3517 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 178.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496451 0.588122 -1.026926 2 6 0 -0.496451 -0.588122 -1.026926 3 6 0 -1.567656 -0.565743 0.043873 4 6 0 -1.724593 0.333838 0.991221 5 6 0 1.724593 -0.333838 0.991221 6 6 0 1.567656 0.565743 0.043873 7 1 0 1.001486 0.601437 -1.990135 8 1 0 -1.001486 -0.601437 -1.990135 9 1 0 -2.268860 -1.380827 -0.020946 10 1 0 -2.534870 0.266959 1.692298 11 1 0 2.534870 -0.266959 1.692298 12 1 0 2.268860 1.380827 -0.020946 13 1 0 1.052421 -1.158769 1.120583 14 1 0 -1.052421 1.158769 1.120583 15 1 0 0.052352 -1.523681 -0.963046 16 1 0 -0.052352 1.523681 -0.963046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539287 0.000000 3 C 2.595872 1.514791 0.000000 4 C 3.011746 2.535993 1.315805 0.000000 5 C 2.535993 3.011746 3.433679 3.513215 0.000000 6 C 1.514791 2.595872 3.333233 3.433679 1.315805 7 H 1.087662 2.141644 3.478504 4.048654 3.207196 8 H 2.141644 1.087662 2.111637 3.207196 4.048654 9 H 3.540579 2.186735 1.077149 2.064167 4.250686 10 H 4.084879 3.504354 2.084754 1.073560 4.358382 11 H 3.504354 4.084879 4.431399 4.358382 1.073560 12 H 2.186735 3.540579 4.302579 4.250686 2.064167 13 H 2.823566 2.708586 2.894095 3.155379 1.071943 14 H 2.708586 2.823566 2.097311 1.071943 3.155379 15 H 2.158939 1.086524 2.134468 3.229097 2.833950 16 H 1.086524 2.158939 2.770509 2.833950 3.229097 6 7 8 9 10 6 C 0.000000 7 H 2.111637 0.000000 8 H 3.478504 2.336408 0.000000 9 H 4.302579 4.301423 2.468074 0.000000 10 H 4.431399 5.116445 4.082363 2.391895 0.000000 11 H 2.084754 4.082363 5.116445 5.220319 5.097778 12 H 1.077149 2.468074 4.301423 5.312027 5.220319 13 H 2.097311 3.574561 3.769048 3.518992 3.902335 14 H 2.894095 3.769048 3.574561 3.038480 1.822043 15 H 2.770509 2.543992 1.736669 2.509179 4.117154 16 H 2.134468 1.736669 2.543992 3.773145 3.846180 11 12 13 14 15 11 H 0.000000 12 H 2.391895 0.000000 13 H 1.822043 3.038480 0.000000 14 H 3.902335 3.518992 3.130709 0.000000 15 H 3.846180 3.773145 2.339831 3.571774 0.000000 16 H 4.117154 2.509179 3.571774 2.339831 3.049159 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 -0.527836 -0.560125 1.022046 2 6 0 0.527836 0.560125 1.022046 3 6 0 0.383757 1.621832 -0.048753 4 6 0 -0.527836 1.675428 -0.996101 5 6 0 0.527836 -1.675428 -0.996101 6 6 0 -0.383757 -1.621832 -0.048753 7 1 0 -0.483619 -1.063397 1.985255 8 1 0 0.483619 1.063397 1.985255 9 1 0 1.113793 2.411197 0.016066 10 1 0 -0.553556 2.488054 -1.697178 11 1 0 0.553556 -2.488054 -1.697178 12 1 0 -1.113793 -2.411197 0.016066 13 1 0 1.270956 -0.913786 -1.125463 14 1 0 -1.270956 0.913786 -1.125463 15 1 0 1.519747 0.121300 0.958166 16 1 0 -1.519747 -0.121300 0.958166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943439 2.5966866 2.1657075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65809 -0.64874 -0.59782 Alpha occ. eigenvalues -- -0.58973 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29717 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36162 0.36917 0.38836 Alpha virt. eigenvalues -- 0.39064 0.39234 0.40769 0.51505 0.52364 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90946 0.91949 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05955 1.07819 Alpha virt. eigenvalues -- 1.09173 1.09405 1.11297 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19444 1.21595 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40893 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44886 1.48462 1.51476 1.63183 1.65938 Alpha virt. eigenvalues -- 1.70903 1.78143 1.99486 2.04430 2.26751 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429636 0.257383 -0.072130 -0.003159 -0.069819 0.268257 2 C 0.257383 5.429636 0.268257 -0.069819 -0.003159 -0.072130 3 C -0.072130 0.268257 5.255908 0.548269 -0.001534 0.003951 4 C -0.003159 -0.069819 0.548269 5.202885 -0.002604 -0.001534 5 C -0.069819 -0.003159 -0.001534 -0.002604 5.202885 0.548269 6 C 0.268257 -0.072130 0.003951 -0.001534 0.548269 5.255908 7 H 0.390271 -0.041961 0.003273 -0.000034 0.001056 -0.050671 8 H -0.041961 0.390271 -0.050671 0.001056 -0.000034 0.003273 9 H 0.002273 -0.042427 0.403815 -0.044975 0.000024 -0.000068 10 H 0.000014 0.002538 -0.052365 0.397008 0.000034 0.000007 11 H 0.002538 0.000014 0.000007 0.000034 0.397008 -0.052365 12 H -0.042427 0.002273 -0.000068 0.000024 -0.044975 0.403815 13 H -0.002900 -0.001318 0.001308 0.001272 0.396639 -0.049628 14 H -0.001318 -0.002900 -0.049628 0.396639 0.001272 0.001308 15 H -0.042178 0.382906 -0.048618 0.000875 0.002153 -0.002278 16 H 0.382906 -0.042178 -0.002278 0.002153 0.000875 -0.048618 7 8 9 10 11 12 1 C 0.390271 -0.041961 0.002273 0.000014 0.002538 -0.042427 2 C -0.041961 0.390271 -0.042427 0.002538 0.000014 0.002273 3 C 0.003273 -0.050671 0.403815 -0.052365 0.000007 -0.000068 4 C -0.000034 0.001056 -0.044975 0.397008 0.000034 0.000024 5 C 0.001056 -0.000034 0.000024 0.000034 0.397008 -0.044975 6 C -0.050671 0.003273 -0.000068 0.000007 -0.052365 0.403815 7 H 0.506696 -0.003293 -0.000028 0.000000 -0.000058 -0.000823 8 H -0.003293 0.506696 -0.000823 -0.000058 0.000000 -0.000028 9 H -0.000028 -0.000823 0.465894 -0.002728 0.000000 0.000000 10 H 0.000000 -0.000058 -0.002728 0.468720 0.000000 0.000000 11 H -0.000058 0.000000 0.000000 0.000000 0.468720 -0.002728 12 H -0.000823 -0.000028 0.000000 0.000000 -0.002728 0.465894 13 H 0.000025 0.000093 0.000027 0.000010 -0.021464 0.002265 14 H 0.000093 0.000025 0.002265 -0.021464 0.000010 0.000027 15 H -0.001063 -0.028474 -0.000361 -0.000053 -0.000044 0.000023 16 H -0.028474 -0.001063 0.000023 -0.000044 -0.000053 -0.000361 13 14 15 16 1 C -0.002900 -0.001318 -0.042178 0.382906 2 C -0.001318 -0.002900 0.382906 -0.042178 3 C 0.001308 -0.049628 -0.048618 -0.002278 4 C 0.001272 0.396639 0.000875 0.002153 5 C 0.396639 0.001272 0.002153 0.000875 6 C -0.049628 0.001308 -0.002278 -0.048618 7 H 0.000025 0.000093 -0.001063 -0.028474 8 H 0.000093 0.000025 -0.028474 -0.001063 9 H 0.000027 0.002265 -0.000361 0.000023 10 H 0.000010 -0.021464 -0.000053 -0.000044 11 H -0.021464 0.000010 -0.000044 -0.000053 12 H 0.002265 0.000027 0.000023 -0.000361 13 H 0.455039 0.000022 0.000035 0.000042 14 H 0.000022 0.455039 0.000042 0.000035 15 H 0.000035 0.000042 0.509675 0.003379 16 H 0.000042 0.000035 0.003379 0.509675 Mulliken atomic charges: 1 1 C -0.457387 2 C -0.457387 3 C -0.207496 4 C -0.428089 5 C -0.428089 6 C -0.207496 7 H 0.224990 8 H 0.224990 9 H 0.217088 10 H 0.208380 11 H 0.208380 12 H 0.217088 13 H 0.218533 14 H 0.218533 15 H 0.223981 16 H 0.223981 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008416 2 C -0.008416 3 C 0.009593 4 C -0.001176 5 C -0.001176 6 C 0.009593 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3835 YY= -38.8104 ZZ= -38.4491 XY= 2.1477 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= -0.2627 ZZ= 0.0986 XY= 2.1477 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3597 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3719 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1723 XYZ= 3.1864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.2966 YYYY= -517.5093 ZZZZ= -243.2383 XXXY= -0.4159 XXXZ= 0.0000 YYYX= 14.6637 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2375 XXZZ= -63.6979 YYZZ= -117.1791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7838 N-N= 2.237691622356D+02 E-N=-9.857963017487D+02 KE= 2.312702686036D+02 Symmetry A KE= 1.167388273371D+02 Symmetry B KE= 1.145314412664D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.496451001,0.58 81222911,-1.0269257581|C,-0.496451001,-0.5881222911,-1.0269257581|C,-1 .5676560005,-0.5657426071,0.0438731442|C,-1.7245933551,0.3338383557,0. 9912210549|C,1.7245933551,-0.3338383557,0.9912210549|C,1.5676560005,0. 5657426071,0.0438731442|H,1.0014860516,0.6014372014,-1.9901349724|H,-1 .0014860516,-0.6014372014,-1.9901349724|H,-2.2688596711,-1.3808268734, -0.0209458345|H,-2.5348704783,0.2669585716,1.692297948|H,2.5348704783, -0.2669585716,1.692297948|H,2.2688596711,1.3808268734,-0.0209458345|H, 1.0524209552,-1.1587688903,1.1205834371|H,-1.0524209552,1.1587688903,1 .1205834371|H,0.0523516725,-1.5236806292,-0.9630456692|H,-0.0523516725 ,1.5236806292,-0.9630456692||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6877162|RMSD=5.053e-009|RMSF=1.330e-005|Dipole=0.,0.,-0.179289|Quadr upole=-0.5521085,0.4788114,0.0732971,1.5195633,0.,0.|PG=C02 [X(C6H10)] ||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:31:31 2012.