Entering Link 1 = C:\G09W\l1.exe PID= 4788. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_app4\1_5_hexadiene_app4 _HF_3_21G_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- 1-5 hexadiene HF app4 3-21G optimisation ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.8956 1.40579 -4.77446 H 1.26967 0.67225 -5.45776 H 1.32496 2.38564 -4.75353 C -0.73991 -0.31645 -3.96565 C 0.00897 -1.18317 -4.99501 H -0.65775 -0.76262 -2.99659 H -1.77175 -0.24792 -4.24044 H -0.08773 -0.74618 -5.96691 H 1.04415 -1.23749 -4.72976 C -0.59286 -2.60065 -5.00731 C -1.16211 -3.08532 -6.13763 H -0.56156 -3.20285 -4.12342 H -1.1934 -2.48311 -7.02153 H -1.58026 -4.07019 -6.14618 C -0.12196 1.09381 -3.93553 H -0.49603 1.82735 -3.25223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 179.01 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -60.99 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 59.01 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 59.01 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 179.01 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -60.99 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -60.99 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 59.01 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 179.01 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 1.97 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -178.03 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 121.97 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -58.03 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -118.03 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 61.97 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 118.36 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -61.64 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -1.64 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 178.36 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -121.64 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 58.36 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 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 0.895604 1.405788 -4.774460 2 1 0 1.269672 0.672252 -5.457759 3 1 0 1.324958 2.385644 -4.753535 4 6 0 -0.739912 -0.316446 -3.965651 5 6 0 0.008969 -1.183168 -4.995005 6 1 0 -0.657752 -0.762622 -2.996592 7 1 0 -1.771754 -0.247923 -4.240436 8 1 0 -0.087730 -0.746180 -5.966906 9 1 0 1.044146 -1.237486 -4.729755 10 6 0 -0.592857 -2.600650 -5.007311 11 6 0 -1.162107 -3.085315 -6.137630 12 1 0 -0.561557 -3.202855 -4.123417 13 1 0 -1.193405 -2.483111 -7.021526 14 1 0 -1.580259 -4.070189 -6.146181 15 6 0 -0.121963 1.093813 -3.935534 16 1 0 -0.496029 1.827348 -3.252233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 2.745443 2.290436 3.811372 1.540000 0.000000 6 H 3.205578 3.439647 4.114555 1.070000 2.148263 7 H 3.183511 3.402774 4.097386 1.070000 2.148263 8 H 2.649498 2.028231 3.643662 2.148263 1.070000 9 H 2.647822 2.056198 3.634073 2.148263 1.070000 10 C 4.280336 3.792598 5.348415 2.514809 1.540000 11 C 5.124687 4.527150 6.167058 3.544345 2.509019 12 H 4.877167 4.488911 5.931888 2.896214 2.272510 13 H 4.953463 4.297491 5.932176 3.773388 2.691159 14 H 6.164239 5.575552 7.215090 4.421705 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 3.515038 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 3.024560 2.462701 0.000000 9 H 2.475037 3.024560 1.747303 0.000000 10 C 2.724987 2.741025 2.148263 2.148263 0.000000 11 C 3.938960 3.467248 2.579726 3.203770 1.355200 12 H 2.689559 3.195292 3.107767 2.609330 1.070000 13 H 4.409887 3.614556 2.313368 3.436631 2.105120 14 H 4.659499 4.275307 3.648125 4.113146 2.105120 15 C 2.148263 2.148263 2.741025 2.724987 3.875500 16 H 2.607576 2.628835 3.762872 3.734758 4.764120 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 4.836966 4.323181 4.844143 5.803491 0.000000 16 H 5.736152 5.105507 5.768359 6.658186 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336228 -0.846624 0.040942 2 1 0 1.567209 -1.546918 0.292136 3 1 0 3.355156 -1.168342 -0.015477 4 6 0 0.553214 0.910832 -0.124543 5 6 0 -0.336007 -0.272633 0.300071 6 1 0 0.467037 1.697920 0.595156 7 1 0 0.238299 1.267739 -1.082846 8 1 0 -0.263179 -1.052875 -0.428502 9 1 0 -0.010146 -0.640589 1.250504 10 6 0 -1.799043 0.196449 0.405372 11 6 0 -2.746518 -0.355292 -0.391146 12 1 0 -2.067488 0.957997 1.107428 13 1 0 -2.478074 -1.116841 -1.093199 14 1 0 -3.763043 -0.029371 -0.317982 15 6 0 2.019709 0.447798 -0.205744 16 1 0 2.788728 1.148093 -0.456934 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3306628 1.6443918 1.5185308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 216.3422115704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.678561529 A.U. after 12 cycles Convg = 0.5190D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17818 -11.17776 -11.16696 -11.16524 -11.16024 Alpha occ. eigenvalues -- -11.15848 -1.09881 -1.03997 -0.96303 -0.87431 Alpha occ. eigenvalues -- -0.76737 -0.74123 -0.66066 -0.64099 -0.60133 Alpha occ. eigenvalues -- -0.58911 -0.55476 -0.50949 -0.50552 -0.49018 Alpha occ. eigenvalues -- -0.46375 -0.35688 -0.35071 Alpha virt. eigenvalues -- 0.18280 0.18578 0.28711 0.29261 0.30646 Alpha virt. eigenvalues -- 0.32125 0.33144 0.35400 0.37120 0.38119 Alpha virt. eigenvalues -- 0.38522 0.40736 0.41321 0.50473 0.52339 Alpha virt. eigenvalues -- 0.57965 0.59325 0.88033 0.92109 0.93895 Alpha virt. eigenvalues -- 0.97649 0.97842 0.99788 1.02497 1.06998 Alpha virt. eigenvalues -- 1.07853 1.09247 1.10067 1.11647 1.12902 Alpha virt. eigenvalues -- 1.16990 1.20396 1.30065 1.33559 1.33690 Alpha virt. eigenvalues -- 1.38012 1.39070 1.39661 1.40611 1.42454 Alpha virt. eigenvalues -- 1.45224 1.54411 1.62448 1.63869 1.70295 Alpha virt. eigenvalues -- 1.75586 1.78105 2.00365 2.07157 2.21281 Alpha virt. eigenvalues -- 2.63100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245660 0.402274 0.394476 -0.079376 -0.020235 0.001431 2 H 0.402274 0.458743 -0.018996 -0.003557 -0.002935 0.000091 3 H 0.394476 -0.018996 0.459408 0.002650 0.000220 -0.000051 4 C -0.079376 -0.003557 0.002650 5.455406 0.240842 0.384563 5 C -0.020235 -0.002935 0.000220 0.240842 5.464341 -0.044609 6 H 0.001431 0.000091 -0.000051 0.384563 -0.044609 0.504922 7 H 0.001027 0.000103 -0.000051 0.381520 -0.043183 -0.024819 8 H -0.001356 -0.000857 0.000009 -0.044579 0.393350 0.003184 9 H -0.001460 -0.000887 0.000002 -0.049034 0.384982 -0.002030 10 C 0.000336 0.000382 -0.000002 -0.087150 0.291916 -0.000666 11 C -0.000004 -0.000019 0.000000 0.001487 -0.086742 0.000155 12 H -0.000004 -0.000003 0.000000 -0.000406 -0.031862 0.001062 13 H -0.000002 -0.000001 0.000000 0.000097 -0.002006 0.000001 14 H 0.000000 0.000000 0.000000 -0.000079 0.002772 0.000000 15 C 0.535798 -0.052171 -0.049041 0.273627 -0.075507 -0.045828 16 H -0.040193 0.001801 -0.001506 -0.031423 0.002044 -0.000640 7 8 9 10 11 12 1 C 0.001027 -0.001356 -0.001460 0.000336 -0.000004 -0.000004 2 H 0.000103 -0.000857 -0.000887 0.000382 -0.000019 -0.000003 3 H -0.000051 0.000009 0.000002 -0.000002 0.000000 0.000000 4 C 0.381520 -0.044579 -0.049034 -0.087150 0.001487 -0.000406 5 C -0.043183 0.393350 0.384982 0.291916 -0.086742 -0.031862 6 H -0.024819 0.003184 -0.002030 -0.000666 0.000155 0.001062 7 H 0.492239 -0.002125 0.003386 0.000520 0.000833 0.000201 8 H -0.002125 0.486912 -0.025275 -0.044567 0.001089 0.001654 9 H 0.003386 -0.025275 0.500141 -0.044218 0.000978 -0.000084 10 C 0.000520 -0.044567 -0.044218 5.264097 0.537683 0.397085 11 C 0.000833 0.001089 0.000978 0.537683 5.213909 -0.038617 12 H 0.000201 0.001654 -0.000084 0.397085 -0.038617 0.447437 13 H 0.000061 0.002091 0.000104 -0.053600 0.399808 0.001988 14 H -0.000007 0.000094 -0.000060 -0.051441 0.393189 -0.001253 15 C -0.044071 0.000304 0.000852 0.004428 -0.000050 -0.000024 16 H -0.000424 -0.000016 -0.000018 -0.000029 0.000000 0.000000 13 14 15 16 1 C -0.000002 0.000000 0.535798 -0.040193 2 H -0.000001 0.000000 -0.052171 0.001801 3 H 0.000000 0.000000 -0.049041 -0.001506 4 C 0.000097 -0.000079 0.273627 -0.031423 5 C -0.002006 0.002772 -0.075507 0.002044 6 H 0.000001 0.000000 -0.045828 -0.000640 7 H 0.000061 -0.000007 -0.044071 -0.000424 8 H 0.002091 0.000094 0.000304 -0.000016 9 H 0.000104 -0.000060 0.000852 -0.000018 10 C -0.053600 -0.051441 0.004428 -0.000029 11 C 0.399808 0.393189 -0.000050 0.000000 12 H 0.001988 -0.001253 -0.000024 0.000000 13 H 0.462622 -0.018916 -0.000004 0.000000 14 H -0.018916 0.465945 0.000001 0.000000 15 C -0.000004 0.000001 5.268258 0.401648 16 H 0.000000 0.000000 0.401648 0.445689 Mulliken atomic charges: 1 1 C -0.438372 2 H 0.216033 3 H 0.212882 4 C -0.444591 5 C -0.473389 6 H 0.223234 7 H 0.234788 8 H 0.230088 9 H 0.232619 10 C -0.214773 11 C -0.423700 12 H 0.222824 13 H 0.207757 14 H 0.209754 15 C -0.218220 16 H 0.223066 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009457 4 C 0.013431 5 C -0.010682 10 C 0.008051 11 C -0.006189 15 C 0.004845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 818.6647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0709 Y= 0.3166 Z= 0.0590 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5718 YY= -37.9242 ZZ= -40.5244 XY= -0.1687 XZ= -0.2364 YZ= 0.9903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4350 YY= 1.0826 ZZ= -1.5176 XY= -0.1687 XZ= -0.2364 YZ= 0.9903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4876 YYY= 0.2136 ZZZ= 0.7402 XYY= 3.3814 XXY= 3.2122 XXZ= -3.1774 XZZ= -3.2341 YZZ= 1.0206 YYZ= 0.0842 XYZ= -5.3642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.0182 YYYY= -157.3512 ZZZZ= -81.5304 XXXY= -10.4181 XXXZ= -2.2041 YYYX= -0.2209 YYYZ= 2.5766 ZZZX= 0.1249 ZZZY= 1.4949 XXYY= -173.5141 XXZZ= -176.7355 YYZZ= -37.9475 XXYZ= 5.8184 YYXZ= 0.6730 ZZXY= 1.7748 N-N= 2.163422115704D+02 E-N=-9.707546120019D+02 KE= 2.311429844890D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037400840 -0.002167451 0.034768892 2 1 0.005590096 0.010038784 -0.000823977 3 1 0.003492754 0.000655238 -0.003216669 4 6 0.020331421 0.022962740 -0.007832424 5 6 -0.023483856 -0.030992536 0.017117400 6 1 -0.001902844 -0.004261346 0.010433397 7 1 -0.010696481 -0.000968423 -0.000629957 8 1 -0.000720641 -0.000199653 -0.007865597 9 1 0.009101223 -0.001121450 0.002294232 10 6 -0.013401442 0.001173505 -0.055879187 11 6 0.020328389 0.012866384 0.048435453 12 1 0.002072251 0.001426261 0.004526167 13 1 -0.002071509 -0.002579560 -0.003896714 14 1 -0.002547701 -0.001235091 -0.005070241 15 6 0.034554351 -0.005373647 -0.035096141 16 1 -0.003245173 -0.000223755 0.002735367 ------------------------------------------------------------------- Cartesian Forces: Max 0.055879187 RMS 0.017536193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042754944 RMS 0.012076802 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=-3.28083709D-02 EMin= 2.36823947D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.20777911 RMS(Int)= 0.01267728 Iteration 2 RMS(Cart)= 0.02107600 RMS(Int)= 0.00044108 Iteration 3 RMS(Cart)= 0.00032086 RMS(Int)= 0.00042411 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00042411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00440 0.00000 -0.00971 -0.00971 2.01230 R2 2.02201 0.00194 0.00000 0.00428 0.00428 2.02628 R3 2.56096 -0.03832 0.00000 -0.05985 -0.05985 2.50111 R4 2.91018 0.00664 0.00000 0.01866 0.01866 2.92883 R5 2.02201 0.01108 0.00000 0.02444 0.02444 2.04644 R6 2.02201 0.01041 0.00000 0.02297 0.02297 2.04498 R7 2.91018 0.00385 0.00000 0.01082 0.01082 2.92100 R8 2.02201 0.00713 0.00000 0.01572 0.01572 2.03773 R9 2.02201 0.00943 0.00000 0.02080 0.02080 2.04281 R10 2.91018 -0.01234 0.00000 -0.03467 -0.03467 2.87551 R11 2.56096 -0.04275 0.00000 -0.06677 -0.06677 2.49419 R12 2.02201 0.00300 0.00000 0.00661 0.00661 2.02862 R13 2.02201 0.00183 0.00000 0.00403 0.00403 2.02604 R14 2.02201 0.00217 0.00000 0.00479 0.00479 2.02680 R15 2.02201 0.00273 0.00000 0.00602 0.00602 2.02802 A1 2.09440 -0.01013 0.00000 -0.04693 -0.04693 2.04746 A2 2.09440 0.01140 0.00000 0.05281 0.05281 2.14720 A3 2.09440 -0.00127 0.00000 -0.00587 -0.00587 2.08852 A4 1.91063 -0.01011 0.00000 -0.02792 -0.02877 1.88186 A5 1.91063 -0.01135 0.00000 -0.03504 -0.03603 1.87460 A6 1.91063 0.04198 0.00000 0.16098 0.16031 2.07094 A7 1.91063 0.00392 0.00000 -0.02748 -0.02988 1.88075 A8 1.91063 -0.01276 0.00000 -0.03831 -0.03963 1.87101 A9 1.91063 -0.01169 0.00000 -0.03222 -0.03318 1.87746 A10 1.91063 0.00098 0.00000 0.01048 0.01059 1.92122 A11 1.91063 -0.00119 0.00000 -0.00058 -0.00056 1.91008 A12 1.91063 0.00494 0.00000 0.01818 0.01819 1.92883 A13 1.91063 0.00061 0.00000 -0.00048 -0.00062 1.91001 A14 1.91063 -0.00382 0.00000 -0.02118 -0.02130 1.88933 A15 1.91063 -0.00151 0.00000 -0.00643 -0.00651 1.90412 A16 2.09440 0.01502 0.00000 0.05309 0.05308 2.14747 A17 2.09440 -0.01178 0.00000 -0.04633 -0.04634 2.04806 A18 2.09440 -0.00324 0.00000 -0.00676 -0.00677 2.08762 A19 2.09440 0.00280 0.00000 0.01300 0.01300 2.10739 A20 2.09440 0.00403 0.00000 0.01868 0.01868 2.11307 A21 2.09440 -0.00684 0.00000 -0.03167 -0.03167 2.06272 A22 2.09440 0.04259 0.00000 0.15050 0.15050 2.24489 A23 2.09440 -0.01800 0.00000 -0.06001 -0.06001 2.03438 A24 2.09440 -0.02458 0.00000 -0.09049 -0.09049 2.00390 D1 0.00000 -0.00015 0.00000 -0.00267 -0.00268 -0.00269 D2 3.14159 0.00002 0.00000 0.00077 0.00078 -3.14081 D3 3.14159 -0.00018 0.00000 -0.00310 -0.00312 3.13848 D4 0.00000 -0.00001 0.00000 0.00034 0.00035 0.00035 D5 3.12431 -0.00466 0.00000 -0.04092 -0.04078 3.08353 D6 -1.06448 -0.00405 0.00000 -0.03544 -0.03535 -1.09983 D7 1.02992 -0.00360 0.00000 -0.03254 -0.03246 0.99746 D8 1.02992 0.00367 0.00000 0.03129 0.03104 1.06096 D9 3.12431 0.00429 0.00000 0.03677 0.03647 -3.12240 D10 -1.06448 0.00473 0.00000 0.03968 0.03937 -1.02511 D11 -1.06448 -0.00077 0.00000 -0.00637 -0.00615 -1.07062 D12 1.02992 -0.00016 0.00000 -0.00089 -0.00072 1.02920 D13 3.12431 0.00029 0.00000 0.00202 0.00217 3.12649 D14 0.03438 -0.00022 0.00000 -0.00046 -0.00025 0.03413 D15 -3.10721 -0.00040 0.00000 -0.00390 -0.00367 -3.11088 D16 2.12878 0.00529 0.00000 0.04046 0.03983 2.16861 D17 -1.01281 0.00512 0.00000 0.03702 0.03641 -0.97640 D18 -2.06001 -0.00487 0.00000 -0.03640 -0.03601 -2.09602 D19 1.08158 -0.00504 0.00000 -0.03983 -0.03943 1.04215 D20 2.06577 -0.00002 0.00000 -0.00826 -0.00828 2.05749 D21 -1.07582 0.00043 0.00000 0.00068 0.00058 -1.07524 D22 -0.02862 -0.00190 0.00000 -0.01926 -0.01909 -0.04772 D23 3.11297 -0.00145 0.00000 -0.01033 -0.01023 3.10274 D24 -2.12302 0.00062 0.00000 -0.00178 -0.00181 -2.12483 D25 1.01857 0.00107 0.00000 0.00716 0.00705 1.02562 D26 0.00000 0.00044 0.00000 0.00765 0.00770 0.00771 D27 3.14159 0.00053 0.00000 0.00899 0.00905 -3.13254 D28 -3.14159 -0.00001 0.00000 -0.00129 -0.00135 3.14025 D29 0.00000 0.00008 0.00000 0.00005 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.042755 0.000450 NO RMS Force 0.012077 0.000300 NO Maximum Displacement 0.870011 0.001800 NO RMS Displacement 0.218101 0.001200 NO Predicted change in Energy=-1.791935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941964 1.657385 -4.649605 2 1 0 1.497856 1.132642 -5.390930 3 1 0 1.220877 2.673968 -4.453356 4 6 0 -0.632293 -0.319398 -4.093718 5 6 0 0.034535 -1.309269 -5.082454 6 1 0 -0.593618 -0.761197 -3.105762 7 1 0 -1.673400 -0.232155 -4.375754 8 1 0 -0.036017 -0.930441 -6.089570 9 1 0 1.074975 -1.435963 -4.817863 10 6 0 -0.660198 -2.662143 -5.032430 11 6 0 -1.276799 -3.193352 -6.071502 12 1 0 -0.644295 -3.190384 -4.098029 13 1 0 -1.304943 -2.681061 -7.012902 14 1 0 -1.763652 -4.146236 -5.998555 15 6 0 -0.058891 1.111318 -3.977417 16 1 0 -0.548075 1.735188 -3.254085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064863 0.000000 3 H 1.072262 1.825226 0.000000 4 C 2.587463 2.885951 3.538900 0.000000 5 C 3.132382 2.863458 4.203492 1.549873 0.000000 6 H 3.254382 3.630823 4.112025 1.082931 2.145290 7 H 3.238129 3.598627 4.102244 1.082154 2.139309 8 H 3.118780 2.664052 4.153160 2.170794 1.078319 9 H 3.100775 2.665514 4.128642 2.164687 1.081006 10 C 4.622964 4.380195 5.687516 2.523968 1.521652 11 C 5.520358 5.184218 6.578923 3.547764 2.499517 12 H 5.130430 4.994892 6.164068 2.871014 2.229012 13 H 5.427327 5.003079 6.450378 3.814649 2.720780 14 H 6.543855 6.234837 7.603304 4.421885 3.481537 15 C 1.323531 2.102839 2.075137 1.545725 2.662533 16 H 2.042975 3.019106 2.334255 2.221125 3.598762 6 7 8 9 10 6 H 0.000000 7 H 1.748912 0.000000 8 H 3.040176 2.470990 0.000000 9 H 2.484110 3.032850 1.762695 0.000000 10 C 2.707411 2.713419 2.122720 2.135505 0.000000 11 C 3.895860 3.435337 2.580821 3.192314 1.319868 12 H 2.624521 3.144409 3.073041 2.559696 1.073497 13 H 4.411078 3.617659 2.351039 3.468785 2.082865 14 H 4.603881 4.238120 3.651622 4.098465 2.086514 15 C 2.133549 2.137810 2.937771 2.912155 3.964043 16 H 2.501202 2.528821 3.925271 3.890487 4.744639 11 12 13 14 15 11 C 0.000000 12 H 2.072358 0.000000 13 H 1.072133 3.031890 0.000000 14 H 1.072536 2.403875 1.840123 0.000000 15 C 4.939502 4.343027 5.014874 5.884988 0.000000 16 H 5.723581 4.998275 5.848488 6.603097 1.073184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642976 -0.704219 0.002661 2 1 0 2.125916 -1.598048 0.262762 3 1 0 3.707913 -0.765839 -0.106240 4 6 0 0.522290 0.775372 -0.089336 5 6 0 -0.453746 -0.356532 0.320848 6 1 0 0.412415 1.582542 0.624208 7 1 0 0.203399 1.143417 -1.055726 8 1 0 -0.416286 -1.157131 -0.400546 9 1 0 -0.175862 -0.736059 1.294149 10 6 0 -1.881725 0.165851 0.379289 11 6 0 -2.847477 -0.291153 -0.395644 12 1 0 -2.092309 0.947728 1.084073 13 1 0 -2.657116 -1.070700 -1.106657 14 1 0 -3.841819 0.106024 -0.333448 15 6 0 2.031055 0.453914 -0.187110 16 1 0 2.653517 1.288667 -0.446826 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8393198 1.4746617 1.3946783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.2541689531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688259217 A.U. after 13 cycles Convg = 0.1610D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011743822 -0.006544964 0.007919816 2 1 0.003631708 -0.002829786 -0.004514995 3 1 0.002243229 0.000627466 -0.001770851 4 6 0.005613208 0.011627925 -0.000168895 5 6 -0.003269831 -0.000503145 0.005830805 6 1 -0.002548564 -0.000406708 0.003058105 7 1 -0.003437416 0.000116255 0.002059481 8 1 0.002820499 0.003179108 -0.002870632 9 1 0.003817596 0.001459235 -0.000748151 10 6 -0.001126217 0.004288887 -0.007854890 11 6 0.003158980 0.001948277 0.008600733 12 1 0.001387980 0.000749011 0.002635978 13 1 -0.001779387 -0.001845423 -0.002540539 14 1 -0.000769056 -0.000236346 -0.002811547 15 6 0.006768728 -0.009060671 -0.009920805 16 1 -0.004767635 -0.002569121 0.003096387 ------------------------------------------------------------------- Cartesian Forces: Max 0.011743822 RMS 0.004668902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020686262 RMS 0.004609883 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= -9.70D-03 DEPred=-1.79D-02 R= 5.41D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6956D-01 Trust test= 5.41D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01232 0.01241 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03388 Eigenvalues --- 0.04245 0.05301 0.05395 0.08901 0.10106 Eigenvalues --- 0.12503 0.13357 0.15190 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16122 0.21182 0.22003 Eigenvalues --- 0.22032 0.26121 0.28319 0.28519 0.36075 Eigenvalues --- 0.36510 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40724 Eigenvalues --- 0.52023 0.54609 RFO step: Lambda=-3.38993914D-03 EMin= 2.36815253D-03 Quartic linear search produced a step of -0.20635. Iteration 1 RMS(Cart)= 0.06673534 RMS(Int)= 0.00093586 Iteration 2 RMS(Cart)= 0.00149850 RMS(Int)= 0.00009762 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00009762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01230 0.00643 0.00200 0.01056 0.01256 2.02486 R2 2.02628 0.00085 -0.00088 0.00313 0.00225 2.02853 R3 2.50111 -0.00888 0.01235 -0.03248 -0.02013 2.48099 R4 2.92883 -0.00410 -0.00385 -0.00575 -0.00960 2.91923 R5 2.04644 0.00286 -0.00504 0.01364 0.00860 2.05504 R6 2.04498 0.00278 -0.00474 0.01300 0.00827 2.05324 R7 2.92100 -0.02069 -0.00223 -0.05363 -0.05587 2.86513 R8 2.03773 0.00361 -0.00324 0.01251 0.00927 2.04699 R9 2.04281 0.00332 -0.00429 0.01347 0.00918 2.05198 R10 2.87551 -0.00482 0.00715 -0.02351 -0.01636 2.85915 R11 2.49419 -0.00279 0.01378 -0.02584 -0.01206 2.48213 R12 2.02862 0.00195 -0.00136 0.00616 0.00480 2.03341 R13 2.02604 0.00140 -0.00083 0.00420 0.00337 2.02940 R14 2.02680 0.00037 -0.00099 0.00227 0.00128 2.02808 R15 2.02802 0.00277 -0.00124 0.00771 0.00647 2.03449 A1 2.04746 -0.00218 0.00968 -0.02218 -0.01249 2.03497 A2 2.14720 -0.00131 -0.01090 0.00670 -0.00420 2.14300 A3 2.08852 0.00349 0.00121 0.01548 0.01669 2.10521 A4 1.88186 0.00627 0.00594 0.01510 0.02095 1.90281 A5 1.87460 0.00627 0.00744 0.01357 0.02096 1.89556 A6 2.07094 -0.01825 -0.03308 -0.02532 -0.05821 2.01273 A7 1.88075 -0.00382 0.00617 -0.00370 0.00253 1.88329 A8 1.87101 0.00509 0.00818 0.00001 0.00860 1.87960 A9 1.87746 0.00507 0.00685 0.00139 0.00857 1.88603 A10 1.92122 -0.00027 -0.00218 -0.00158 -0.00385 1.91737 A11 1.91008 0.00034 0.00011 -0.00454 -0.00446 1.90562 A12 1.92883 -0.00209 -0.00375 0.00154 -0.00222 1.92661 A13 1.91001 -0.00169 0.00013 -0.01847 -0.01843 1.89159 A14 1.88933 0.00245 0.00439 0.01607 0.02048 1.90981 A15 1.90412 0.00127 0.00134 0.00700 0.00836 1.91247 A16 2.14747 0.00510 -0.01095 0.03284 0.02188 2.16936 A17 2.04806 -0.00496 0.00956 -0.03295 -0.02340 2.02466 A18 2.08762 -0.00015 0.00140 0.00016 0.00155 2.08917 A19 2.10739 0.00254 -0.00268 0.01554 0.01285 2.12024 A20 2.11307 0.00166 -0.00385 0.01267 0.00881 2.12189 A21 2.06272 -0.00420 0.00654 -0.02821 -0.02168 2.04104 A22 2.24489 -0.00925 -0.03105 0.00888 -0.02218 2.22272 A23 2.03438 0.01030 0.01238 0.02684 0.03922 2.07360 A24 2.00390 -0.00104 0.01867 -0.03571 -0.01704 1.98686 D1 -0.00269 -0.00003 0.00055 0.00112 0.00172 -0.00097 D2 -3.14081 -0.00004 -0.00016 -0.00260 -0.00280 3.13958 D3 3.13848 0.00000 0.00064 0.00223 0.00291 3.14138 D4 0.00035 0.00000 -0.00007 -0.00149 -0.00161 -0.00126 D5 3.08353 0.00213 0.00841 0.01833 0.02687 3.11040 D6 -1.09983 0.00009 0.00729 -0.00829 -0.00080 -1.10063 D7 0.99746 0.00058 0.00670 -0.00157 0.00530 1.00277 D8 1.06096 0.00022 -0.00641 0.00811 0.00154 1.06250 D9 -3.12240 -0.00182 -0.00753 -0.01851 -0.02613 3.13465 D10 -1.02511 -0.00133 -0.00812 -0.01179 -0.02002 -1.04514 D11 -1.07062 0.00115 0.00127 0.01287 0.01406 -1.05656 D12 1.02920 -0.00089 0.00015 -0.01375 -0.01361 1.01559 D13 3.12649 -0.00041 -0.00045 -0.00703 -0.00750 3.11899 D14 0.03413 -0.00011 0.00005 -0.01139 -0.01136 0.02277 D15 -3.11088 -0.00009 0.00076 -0.00762 -0.00694 -3.11782 D16 2.16861 -0.00039 -0.00822 -0.00911 -0.01710 2.15151 D17 -0.97640 -0.00037 -0.00751 -0.00535 -0.01268 -0.98908 D18 -2.09602 0.00024 0.00743 -0.01271 -0.00541 -2.10144 D19 1.04215 0.00026 0.00814 -0.00894 -0.00099 1.04116 D20 2.05749 -0.00014 0.00171 0.00085 0.00256 2.06005 D21 -1.07524 -0.00015 -0.00012 -0.00601 -0.00607 -1.08130 D22 -0.04772 -0.00010 0.00394 -0.00826 -0.00438 -0.05210 D23 3.10274 -0.00010 0.00211 -0.01512 -0.01300 3.08974 D24 -2.12483 -0.00021 0.00037 0.00065 0.00099 -2.12385 D25 1.02562 -0.00021 -0.00145 -0.00621 -0.00764 1.01798 D26 0.00771 0.00003 -0.00159 -0.00378 -0.00541 0.00230 D27 -3.13254 -0.00018 -0.00187 -0.00958 -0.01150 3.13915 D28 3.14025 0.00001 0.00028 0.00307 0.00340 -3.13954 D29 0.00000 -0.00020 0.00000 -0.00273 -0.00269 -0.00269 Item Value Threshold Converged? Maximum Force 0.020686 0.000450 NO RMS Force 0.004610 0.000300 NO Maximum Displacement 0.269044 0.001800 NO RMS Displacement 0.067410 0.001200 NO Predicted change in Energy=-2.092240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931079 1.565117 -4.669050 2 1 0 1.458389 0.990270 -5.403647 3 1 0 1.265232 2.573938 -4.517651 4 6 0 -0.668753 -0.309323 -4.065071 5 6 0 0.019874 -1.258880 -5.070314 6 1 0 -0.624606 -0.751427 -3.072494 7 1 0 -1.715107 -0.211901 -4.341107 8 1 0 -0.044089 -0.845892 -6.069675 9 1 0 1.068721 -1.357439 -4.807053 10 6 0 -0.639167 -2.620571 -5.045470 11 6 0 -1.245217 -3.168339 -6.074013 12 1 0 -0.592044 -3.150510 -4.110163 13 1 0 -1.307495 -2.665884 -7.021089 14 1 0 -1.696927 -4.139632 -6.008207 15 6 0 -0.074441 1.082679 -3.976346 16 1 0 -0.557422 1.716695 -3.252583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071511 0.000000 3 H 1.073453 1.824912 0.000000 4 C 2.537278 2.829392 3.501189 0.000000 5 C 2.994372 2.690559 4.067782 1.544791 0.000000 6 H 3.214891 3.578638 4.088768 1.087481 2.159664 7 H 3.204316 3.556021 4.083441 1.086528 2.153618 8 H 2.953924 2.464249 3.977227 2.167152 1.083223 9 H 2.929047 2.453467 3.946909 2.160532 1.085863 10 C 4.486351 4.191205 5.557720 2.510762 1.512995 11 C 5.395904 5.005287 6.457426 3.541486 2.500779 12 H 4.986922 4.798274 6.031984 2.842580 2.207849 13 H 5.333354 4.861449 6.351524 3.833981 2.747197 14 H 6.422142 6.052883 7.487868 4.416354 3.482209 15 C 1.312881 2.096496 2.076437 1.516162 2.586225 16 H 2.060338 3.036159 2.378514 2.185699 3.534326 6 7 8 9 10 6 H 0.000000 7 H 1.757743 0.000000 8 H 3.054344 2.486402 0.000000 9 H 2.498659 3.046155 1.759045 0.000000 10 C 2.717820 2.730470 2.133682 2.137575 0.000000 11 C 3.903298 3.458942 2.614667 3.199821 1.313486 12 H 2.614080 3.154366 3.074281 2.541437 1.076036 13 H 4.441045 3.656567 2.411172 3.501483 2.086093 14 H 4.609578 4.266922 3.685698 4.102704 2.086448 15 C 2.117445 2.121502 2.846459 2.819763 3.895638 16 H 2.475595 2.498920 3.842703 3.809332 4.693932 11 12 13 14 15 11 C 0.000000 12 H 2.069700 0.000000 13 H 1.073915 3.036482 0.000000 14 H 1.073212 2.408672 1.830169 0.000000 15 C 4.882834 4.266814 4.984235 5.833819 0.000000 16 H 5.683052 4.942299 5.828485 6.571795 1.076606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544246 -0.732137 0.006562 2 1 0 1.968153 -1.600266 0.256773 3 1 0 3.604959 -0.869268 -0.085004 4 6 0 0.535042 0.814142 -0.092917 5 6 0 -0.411116 -0.344521 0.292655 6 1 0 0.436486 1.611207 0.640287 7 1 0 0.226259 1.207535 -1.057510 8 1 0 -0.346957 -1.133531 -0.446749 9 1 0 -0.106333 -0.749579 1.252934 10 6 0 -1.839021 0.147978 0.380344 11 6 0 -2.819285 -0.285303 -0.378996 12 1 0 -2.033070 0.902564 1.122502 13 1 0 -2.658193 -1.038699 -1.127152 14 1 0 -3.818230 0.093689 -0.277720 15 6 0 2.003954 0.449400 -0.182407 16 1 0 2.644001 1.278989 -0.429799 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6113748 1.5366323 1.4437513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.2569424900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690736235 A.U. after 11 cycles Convg = 0.7505D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002026308 0.001549328 -0.001039618 2 1 0.000798544 0.000033376 -0.000781671 3 1 0.001044509 -0.000180277 -0.001056536 4 6 0.003553935 0.003770020 -0.001796261 5 6 -0.002797420 -0.001485450 0.002495244 6 1 -0.002408460 -0.000854708 -0.000609110 7 1 -0.000343677 -0.001845448 0.001896808 8 1 0.000798168 0.000721499 -0.000042727 9 1 -0.000016622 0.000289133 -0.000242390 10 6 0.003676161 0.002157771 0.000479874 11 6 -0.001356503 -0.001522406 -0.001079049 12 1 0.000338271 0.000359263 0.000813492 13 1 -0.000566709 -0.000797231 -0.000843192 14 1 -0.000687687 0.000158472 -0.000981938 15 6 -0.003847393 -0.002789160 0.002734389 16 1 -0.000211427 0.000435817 0.000052686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847393 RMS 0.001650663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004997244 RMS 0.001172191 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= -2.48D-03 DEPred=-2.09D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 4.0044D-01 Trust test= 1.18D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01258 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.03706 Eigenvalues --- 0.04201 0.05267 0.05403 0.08816 0.09729 Eigenvalues --- 0.12482 0.13035 0.15085 0.16000 0.16000 Eigenvalues --- 0.16000 0.16080 0.16428 0.21002 0.22003 Eigenvalues --- 0.22451 0.26106 0.28323 0.28558 0.32246 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37351 0.37517 Eigenvalues --- 0.54078 0.58945 RFO step: Lambda=-4.80894630D-04 EMin= 2.36748239D-03 Quartic linear search produced a step of 0.06926. Iteration 1 RMS(Cart)= 0.02489040 RMS(Int)= 0.00032735 Iteration 2 RMS(Cart)= 0.00065583 RMS(Int)= 0.00003632 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02486 0.00091 0.00087 0.00200 0.00287 2.02773 R2 2.02853 0.00001 0.00016 0.00002 0.00018 2.02871 R3 2.48099 0.00500 -0.00139 0.00921 0.00782 2.48880 R4 2.91923 -0.00059 -0.00066 -0.00154 -0.00221 2.91703 R5 2.05504 -0.00031 0.00060 -0.00072 -0.00013 2.05492 R6 2.05324 -0.00032 0.00057 -0.00076 -0.00019 2.05305 R7 2.86513 -0.00095 -0.00387 -0.00148 -0.00535 2.85978 R8 2.04699 0.00027 0.00064 0.00072 0.00136 2.04835 R9 2.05198 -0.00010 0.00064 -0.00022 0.00041 2.05240 R10 2.85915 -0.00096 -0.00113 -0.00351 -0.00464 2.85451 R11 2.48213 0.00438 -0.00084 0.00767 0.00684 2.48897 R12 2.03341 0.00054 0.00033 0.00148 0.00181 2.03523 R13 2.02940 0.00040 0.00023 0.00109 0.00132 2.03073 R14 2.02808 0.00009 0.00009 0.00028 0.00037 2.02844 R15 2.03449 0.00039 0.00045 0.00098 0.00143 2.03592 A1 2.03497 -0.00145 -0.00087 -0.00958 -0.01044 2.02453 A2 2.14300 -0.00014 -0.00029 0.00001 -0.00028 2.14272 A3 2.10521 0.00159 0.00116 0.00957 0.01073 2.11594 A4 1.90281 0.00045 0.00145 -0.00078 0.00064 1.90346 A5 1.89556 0.00047 0.00145 -0.00076 0.00067 1.89623 A6 2.01273 -0.00237 -0.00403 -0.00180 -0.00582 2.00691 A7 1.88329 -0.00169 0.00018 -0.02574 -0.02565 1.85764 A8 1.87960 0.00156 0.00060 0.01351 0.01411 1.89371 A9 1.88603 0.00155 0.00059 0.01359 0.01419 1.90022 A10 1.91737 -0.00087 -0.00027 -0.00399 -0.00434 1.91303 A11 1.90562 -0.00047 -0.00031 -0.00343 -0.00376 1.90186 A12 1.92661 0.00188 -0.00015 0.01145 0.01128 1.93789 A13 1.89159 -0.00006 -0.00128 -0.00679 -0.00810 1.88349 A14 1.90981 0.00007 0.00142 0.00508 0.00649 1.91630 A15 1.91247 -0.00059 0.00058 -0.00268 -0.00209 1.91039 A16 2.16936 0.00177 0.00152 0.00840 0.00978 2.17914 A17 2.02466 -0.00167 -0.00162 -0.00911 -0.01086 2.01380 A18 2.08917 -0.00010 0.00011 0.00071 0.00069 2.08986 A19 2.12024 0.00088 0.00089 0.00542 0.00630 2.12654 A20 2.12189 0.00072 0.00061 0.00461 0.00521 2.12709 A21 2.04104 -0.00160 -0.00150 -0.00999 -0.01151 2.02954 A22 2.22272 -0.00210 -0.00154 -0.00683 -0.00838 2.21434 A23 2.07360 0.00087 0.00272 0.00137 0.00408 2.07768 A24 1.98686 0.00123 -0.00118 0.00547 0.00428 1.99114 D1 -0.00097 0.00000 0.00012 -0.00251 -0.00239 -0.00336 D2 3.13958 0.00009 -0.00019 0.00608 0.00588 -3.13773 D3 3.14138 -0.00007 0.00020 -0.00509 -0.00489 3.13650 D4 -0.00126 0.00003 -0.00011 0.00350 0.00339 0.00213 D5 3.11040 -0.00023 0.00186 -0.01057 -0.00870 3.10170 D6 -1.10063 -0.00110 -0.00006 -0.02328 -0.02330 -1.12393 D7 1.00277 -0.00096 0.00037 -0.02165 -0.02126 0.98151 D8 1.06250 0.00128 0.00011 0.02107 0.02114 1.08364 D9 3.13465 0.00040 -0.00181 0.00836 0.00654 3.14119 D10 -1.04514 0.00054 -0.00139 0.00999 0.00858 -1.03655 D11 -1.05656 0.00052 0.00097 0.00520 0.00616 -1.05040 D12 1.01559 -0.00035 -0.00094 -0.00751 -0.00844 1.00715 D13 3.11899 -0.00021 -0.00052 -0.00588 -0.00639 3.11259 D14 0.02277 -0.00001 -0.00079 -0.00873 -0.00952 0.01325 D15 -3.11782 -0.00010 -0.00048 -0.01696 -0.01744 -3.13526 D16 2.15151 0.00017 -0.00118 -0.00073 -0.00192 2.14959 D17 -0.98908 0.00008 -0.00088 -0.00896 -0.00984 -0.99892 D18 -2.10144 -0.00019 -0.00037 -0.01683 -0.01720 -2.11864 D19 1.04116 -0.00029 -0.00007 -0.02506 -0.02512 1.01604 D20 2.06005 -0.00032 0.00018 -0.05197 -0.05173 2.00832 D21 -1.08130 0.00005 -0.00042 -0.02150 -0.02193 -1.10324 D22 -0.05210 -0.00048 -0.00030 -0.05756 -0.05786 -0.10996 D23 3.08974 -0.00012 -0.00090 -0.02710 -0.02806 3.06167 D24 -2.12385 -0.00010 0.00007 -0.05073 -0.05063 -2.17447 D25 1.01798 0.00027 -0.00053 -0.02027 -0.02082 0.99716 D26 0.00230 0.00026 -0.00037 0.01863 0.01830 0.02060 D27 3.13915 0.00052 -0.00080 0.02914 0.02839 -3.11565 D28 -3.13954 -0.00012 0.00024 -0.01290 -0.01271 3.13093 D29 -0.00269 0.00014 -0.00019 -0.00238 -0.00262 -0.00531 Item Value Threshold Converged? Maximum Force 0.004997 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.102396 0.001800 NO RMS Displacement 0.025033 0.001200 NO Predicted change in Energy=-2.595225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936370 1.552464 -4.664171 2 1 0 1.471331 0.964552 -5.384983 3 1 0 1.280323 2.560620 -4.530687 4 6 0 -0.676367 -0.307308 -4.066792 5 6 0 0.024537 -1.251445 -5.066848 6 1 0 -0.652360 -0.757207 -3.077103 7 1 0 -1.724183 -0.225741 -4.342026 8 1 0 -0.029713 -0.830150 -6.064094 9 1 0 1.073031 -1.336457 -4.796654 10 6 0 -0.610779 -2.621835 -5.055173 11 6 0 -1.251983 -3.162940 -6.070469 12 1 0 -0.537859 -3.156574 -4.123155 13 1 0 -1.353551 -2.655472 -7.012252 14 1 0 -1.706257 -4.133057 -6.001846 15 6 0 -0.084155 1.082440 -3.977045 16 1 0 -0.580359 1.727011 -3.270634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073030 0.000000 3 H 1.073546 1.820368 0.000000 4 C 2.533088 2.822740 3.502691 0.000000 5 C 2.975819 2.665533 4.049236 1.543624 0.000000 6 H 3.221402 3.577824 4.105624 1.087414 2.159062 7 H 3.216261 3.565931 4.102006 1.086427 2.153012 8 H 2.927448 2.436243 3.945232 2.163502 1.083943 9 H 2.895184 2.408197 3.911638 2.156905 1.086081 10 C 4.468929 4.160063 5.541587 2.517584 1.510540 11 C 5.385313 4.992246 6.445358 3.535631 2.508101 12 H 4.963979 4.755285 6.013167 2.853188 2.199173 13 H 5.335161 4.871605 6.348470 3.827295 2.766769 14 H 6.410772 6.038476 7.475913 4.409247 3.489062 15 C 1.317018 2.101362 2.086465 1.513330 2.578082 16 H 2.067095 3.043230 2.396826 2.186674 3.530367 6 7 8 9 10 6 H 0.000000 7 H 1.741060 0.000000 8 H 3.052069 2.490393 0.000000 9 H 2.503869 3.043811 1.754650 0.000000 10 C 2.718699 2.736697 2.136748 2.134068 0.000000 11 C 3.886816 3.440585 2.633608 3.219370 1.317105 12 H 2.619980 3.169393 3.072085 2.522181 1.076997 13 H 4.424983 3.629197 2.446089 3.540760 2.093562 14 H 4.589246 4.245285 3.704574 4.122851 2.092858 15 C 2.125336 2.129375 2.831385 2.803908 3.893757 16 H 2.492786 2.503888 3.826971 3.800957 4.700847 11 12 13 14 15 11 C 0.000000 12 H 2.074138 0.000000 13 H 1.074614 3.043574 0.000000 14 H 1.073406 2.418296 1.824440 0.000000 15 C 4.875397 4.265728 4.979542 5.825156 0.000000 16 H 5.674661 4.957621 5.814094 6.562588 1.077361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534704 -0.731784 -0.001141 2 1 0 1.952533 -1.598286 0.247140 3 1 0 3.592401 -0.887616 -0.098575 4 6 0 0.534122 0.819871 -0.082237 5 6 0 -0.402627 -0.350568 0.285661 6 1 0 0.422456 1.609826 0.656661 7 1 0 0.210673 1.238584 -1.031123 8 1 0 -0.328270 -1.126562 -0.467489 9 1 0 -0.083570 -0.773501 1.233765 10 6 0 -1.834680 0.116337 0.399472 11 6 0 -2.816294 -0.266469 -0.390881 12 1 0 -2.025371 0.835147 1.178492 13 1 0 -2.661866 -0.974106 -1.184731 14 1 0 -3.813794 0.114504 -0.281087 15 6 0 2.000338 0.458445 -0.180993 16 1 0 2.641429 1.287017 -0.432345 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5220552 1.5416836 1.4502402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.3021154662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690948003 A.U. after 11 cycles Convg = 0.2111D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535133 -0.000422072 0.000287380 2 1 -0.000094677 0.000197254 0.000239083 3 1 -0.000052293 -0.000137096 0.000092029 4 6 0.000578682 -0.000434280 -0.000477087 5 6 0.000368653 -0.000740388 -0.000745191 6 1 0.000042885 -0.000013132 0.000203460 7 1 -0.000066504 0.000165455 -0.000044992 8 1 0.000087066 0.000034669 0.000062583 9 1 -0.000083760 0.000044407 -0.000010544 10 6 -0.001712964 0.000481433 -0.000099448 11 6 0.000371033 0.000817812 0.001121329 12 1 0.000353434 -0.000455760 -0.000290337 13 1 0.000231925 -0.000000653 -0.000012048 14 1 0.000391972 -0.000138750 -0.000004457 15 6 -0.000482232 0.000462750 -0.000053079 16 1 0.000601914 0.000138352 -0.000268682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712964 RMS 0.000446242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001614729 RMS 0.000330748 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 1 2 3 4 DE= -2.12D-04 DEPred=-2.60D-04 R= 8.16D-01 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9309D-01 Trust test= 8.16D-01 RLast= 1.31D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.01266 0.01394 Eigenvalues --- 0.02668 0.02681 0.02681 0.02755 0.03678 Eigenvalues --- 0.04115 0.05156 0.05340 0.08879 0.09733 Eigenvalues --- 0.12523 0.13035 0.14923 0.16000 0.16000 Eigenvalues --- 0.16013 0.16092 0.16719 0.21358 0.22363 Eigenvalues --- 0.22463 0.26393 0.28026 0.28554 0.32359 Eigenvalues --- 0.36916 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37327 0.37823 Eigenvalues --- 0.54380 0.60449 RFO step: Lambda=-4.95739290D-05 EMin= 2.31423786D-03 Quartic linear search produced a step of -0.14005. Iteration 1 RMS(Cart)= 0.01159065 RMS(Int)= 0.00012839 Iteration 2 RMS(Cart)= 0.00013870 RMS(Int)= 0.00001880 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02773 -0.00032 -0.00040 -0.00006 -0.00046 2.02727 R2 2.02871 -0.00013 -0.00002 -0.00027 -0.00030 2.02841 R3 2.48880 -0.00098 -0.00109 0.00021 -0.00089 2.48792 R4 2.91703 -0.00004 0.00031 -0.00064 -0.00034 2.91669 R5 2.05492 0.00019 0.00002 0.00041 0.00042 2.05534 R6 2.05305 0.00009 0.00003 0.00015 0.00018 2.05323 R7 2.85978 0.00002 0.00075 -0.00127 -0.00052 2.85926 R8 2.04835 -0.00005 -0.00019 0.00019 0.00000 2.04836 R9 2.05240 -0.00009 -0.00006 -0.00011 -0.00017 2.05222 R10 2.85451 -0.00048 0.00065 -0.00249 -0.00184 2.85267 R11 2.48897 -0.00161 -0.00096 -0.00101 -0.00197 2.48700 R12 2.03523 0.00000 -0.00025 0.00041 0.00015 2.03538 R13 2.03073 -0.00001 -0.00019 0.00027 0.00009 2.03081 R14 2.02844 -0.00004 -0.00005 -0.00001 -0.00007 2.02838 R15 2.03592 -0.00037 -0.00020 -0.00053 -0.00073 2.03518 A1 2.02453 0.00002 0.00146 -0.00222 -0.00075 2.02377 A2 2.14272 0.00012 0.00004 0.00053 0.00057 2.14329 A3 2.11594 -0.00014 -0.00150 0.00169 0.00019 2.11612 A4 1.90346 -0.00014 -0.00009 0.00036 0.00027 1.90373 A5 1.89623 -0.00013 -0.00009 -0.00011 -0.00021 1.89602 A6 2.00691 0.00068 0.00082 0.00114 0.00195 2.00886 A7 1.85764 0.00011 0.00359 -0.00553 -0.00193 1.85571 A8 1.89371 -0.00025 -0.00198 0.00231 0.00033 1.89404 A9 1.90022 -0.00032 -0.00199 0.00126 -0.00073 1.89950 A10 1.91303 0.00014 0.00061 -0.00075 -0.00013 1.91290 A11 1.90186 0.00020 0.00053 -0.00029 0.00024 1.90210 A12 1.93789 -0.00069 -0.00158 -0.00036 -0.00194 1.93595 A13 1.88349 -0.00011 0.00113 -0.00179 -0.00065 1.88283 A14 1.91630 0.00027 -0.00091 0.00281 0.00190 1.91820 A15 1.91039 0.00021 0.00029 0.00032 0.00061 1.91099 A16 2.17914 -0.00037 -0.00137 0.00087 -0.00058 2.17856 A17 2.01380 0.00048 0.00152 0.00008 0.00152 2.01532 A18 2.08986 -0.00010 -0.00010 -0.00038 -0.00056 2.08930 A19 2.12654 -0.00007 -0.00088 0.00108 0.00017 2.12671 A20 2.12709 -0.00010 -0.00073 0.00067 -0.00009 2.12701 A21 2.02954 0.00016 0.00161 -0.00170 -0.00012 2.02942 A22 2.21434 -0.00014 0.00117 -0.00263 -0.00146 2.21288 A23 2.07768 -0.00048 -0.00057 -0.00162 -0.00220 2.07549 A24 1.99114 0.00062 -0.00060 0.00428 0.00368 1.99482 D1 -0.00336 0.00002 0.00033 0.00253 0.00286 -0.00050 D2 -3.13773 -0.00011 -0.00082 -0.00454 -0.00536 3.14010 D3 3.13650 0.00013 0.00068 0.00548 0.00616 -3.14053 D4 0.00213 0.00000 -0.00047 -0.00159 -0.00205 0.00008 D5 3.10170 -0.00004 0.00122 -0.00350 -0.00228 3.09942 D6 -1.12393 0.00001 0.00326 -0.00627 -0.00301 -1.12694 D7 0.98151 -0.00003 0.00298 -0.00629 -0.00331 0.97820 D8 1.08364 -0.00004 -0.00296 0.00293 -0.00002 1.08362 D9 3.14119 0.00002 -0.00092 0.00017 -0.00075 3.14044 D10 -1.03655 -0.00002 -0.00120 0.00015 -0.00106 -1.03761 D11 -1.05040 0.00000 -0.00086 0.00059 -0.00027 -1.05068 D12 1.00715 0.00006 0.00118 -0.00218 -0.00100 1.00615 D13 3.11259 0.00002 0.00090 -0.00220 -0.00130 3.11129 D14 0.01325 -0.00009 0.00133 -0.01312 -0.01179 0.00146 D15 -3.13526 0.00003 0.00244 -0.00637 -0.00392 -3.13918 D16 2.14959 0.00002 0.00027 -0.01010 -0.00983 2.13975 D17 -0.99892 0.00014 0.00138 -0.00335 -0.00197 -1.00089 D18 -2.11864 -0.00015 0.00241 -0.01473 -0.01233 -2.13096 D19 1.01604 -0.00003 0.00352 -0.00798 -0.00446 1.01158 D20 2.00832 0.00015 0.00725 -0.01500 -0.00775 2.00056 D21 -1.10324 -0.00027 0.00307 -0.03731 -0.03424 -1.13748 D22 -0.10996 0.00024 0.00810 -0.01570 -0.00759 -0.11755 D23 3.06167 -0.00018 0.00393 -0.03802 -0.03408 3.02759 D24 -2.17447 0.00009 0.00709 -0.01538 -0.00829 -2.18276 D25 0.99716 -0.00033 0.00292 -0.03769 -0.03478 0.96238 D26 0.02060 -0.00005 -0.00256 -0.00543 -0.00799 0.01261 D27 -3.11565 -0.00056 -0.00398 -0.01968 -0.02365 -3.13930 D28 3.13093 0.00040 0.00178 0.01780 0.01958 -3.13267 D29 -0.00531 -0.00012 0.00037 0.00355 0.00392 -0.00139 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.049891 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-3.074487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939565 1.550549 -4.658715 2 1 0 1.481733 0.959816 -5.371427 3 1 0 1.285705 2.557478 -4.522906 4 6 0 -0.678771 -0.305604 -4.072026 5 6 0 0.023311 -1.250963 -5.069826 6 1 0 -0.657775 -0.754889 -3.081742 7 1 0 -1.726395 -0.224893 -4.348614 8 1 0 -0.030166 -0.831114 -6.067725 9 1 0 1.071678 -1.334812 -4.799141 10 6 0 -0.612169 -2.620157 -5.053580 11 6 0 -1.260338 -3.159871 -6.063832 12 1 0 -0.511457 -3.166610 -4.130899 13 1 0 -1.374462 -2.648951 -7.002358 14 1 0 -1.696392 -4.138564 -5.999467 15 6 0 -0.088963 1.084821 -3.981569 16 1 0 -0.587077 1.732664 -3.280105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072786 0.000000 3 H 1.073389 1.819599 0.000000 4 C 2.531505 2.820906 3.501385 0.000000 5 C 2.976072 2.665614 4.049319 1.543447 0.000000 6 H 3.217667 3.572165 4.101932 1.087639 2.159269 7 H 3.218027 3.569561 4.104231 1.086523 2.152774 8 H 2.932236 2.445015 3.949752 2.163253 1.083944 9 H 2.891796 2.400204 3.907946 2.156858 1.085990 10 C 4.467503 4.159526 5.539986 2.514963 1.509567 11 C 5.385349 4.997019 6.445531 3.528789 2.505940 12 H 4.963431 4.747537 6.012375 2.866499 2.199379 13 H 5.336964 4.882723 6.350676 3.816033 2.764565 14 H 6.411855 6.040562 7.477306 4.409326 3.487097 15 C 1.316548 2.101051 2.086020 1.513055 2.579301 16 H 2.065034 3.041529 2.394198 2.188626 3.532379 6 7 8 9 10 6 H 0.000000 7 H 1.740060 0.000000 8 H 3.052179 2.489988 0.000000 9 H 2.505350 3.043700 1.754160 0.000000 10 C 2.714673 2.734185 2.137263 2.133586 0.000000 11 C 3.878128 3.431222 2.633714 3.220028 1.316064 12 H 2.634110 3.190169 3.072048 2.511642 1.077077 13 H 4.412747 3.611409 2.446468 3.544676 2.092762 14 H 4.587057 4.247709 3.704078 4.118739 2.091841 15 C 2.125504 2.128675 2.833074 2.805376 3.892276 16 H 2.496451 2.504353 3.828046 3.803729 4.700308 11 12 13 14 15 11 C 0.000000 12 H 2.072944 0.000000 13 H 1.074660 3.042700 0.000000 14 H 1.073371 2.416673 1.824383 0.000000 15 C 4.870867 4.274981 4.971793 5.825760 0.000000 16 H 5.669155 4.973174 5.802904 6.564817 1.076973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536069 -0.727575 -0.003169 2 1 0 1.956920 -1.595662 0.245594 3 1 0 3.594137 -0.880520 -0.099415 4 6 0 0.532216 0.817657 -0.076308 5 6 0 -0.403222 -0.357101 0.280241 6 1 0 0.419714 1.600776 0.670035 7 1 0 0.206908 1.246342 -1.020201 8 1 0 -0.329499 -1.124751 -0.481477 9 1 0 -0.082256 -0.790733 1.222748 10 6 0 -1.833390 0.110430 0.402000 11 6 0 -2.814196 -0.255649 -0.395514 12 1 0 -2.029558 0.795517 1.209631 13 1 0 -2.658951 -0.943258 -1.206677 14 1 0 -3.815575 0.108616 -0.266383 15 6 0 1.998892 0.461097 -0.181489 16 1 0 2.639938 1.290526 -0.428426 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5540150 1.5419218 1.4519537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.3717706032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690961377 A.U. after 10 cycles Convg = 0.5519D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049423 -0.000146053 0.000030212 2 1 -0.000110290 0.000080943 0.000010006 3 1 -0.000109785 0.000045480 0.000025233 4 6 -0.000179606 0.000000891 -0.000053326 5 6 -0.000227476 0.000273393 -0.000151734 6 1 0.000202884 0.000051831 0.000104215 7 1 -0.000010377 0.000070832 -0.000166445 8 1 -0.000073746 -0.000033167 0.000042205 9 1 -0.000101127 -0.000171408 0.000005485 10 6 0.000921268 -0.000557498 -0.000124647 11 6 0.000322313 -0.000124964 -0.000204633 12 1 -0.000449128 0.000142072 0.000029939 13 1 -0.000139997 0.000155768 0.000134781 14 1 -0.000254493 0.000120221 0.000180965 15 6 0.000125477 0.000045958 0.000316203 16 1 0.000034658 0.000045702 -0.000178460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921268 RMS 0.000217207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000452697 RMS 0.000130618 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.34D-05 DEPred=-3.07D-05 R= 4.35D-01 Trust test= 4.35D-01 RLast= 7.31D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00229 0.00237 0.00239 0.01262 0.01806 Eigenvalues --- 0.02678 0.02681 0.02686 0.03636 0.03855 Eigenvalues --- 0.04118 0.05174 0.05333 0.08911 0.09748 Eigenvalues --- 0.12425 0.13062 0.14942 0.16000 0.16001 Eigenvalues --- 0.16015 0.16063 0.16421 0.21436 0.21982 Eigenvalues --- 0.22501 0.26696 0.27732 0.28626 0.32494 Eigenvalues --- 0.36909 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37328 0.37806 Eigenvalues --- 0.54199 0.59307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.18004560D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63948 0.36052 Iteration 1 RMS(Cart)= 0.00416862 RMS(Int)= 0.00001777 Iteration 2 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02727 -0.00011 0.00017 -0.00042 -0.00026 2.02701 R2 2.02841 0.00001 0.00011 -0.00012 -0.00002 2.02839 R3 2.48792 -0.00017 0.00032 -0.00073 -0.00041 2.48751 R4 2.91669 0.00018 0.00012 0.00023 0.00035 2.91705 R5 2.05534 0.00008 -0.00015 0.00028 0.00012 2.05546 R6 2.05323 0.00006 -0.00006 0.00014 0.00008 2.05331 R7 2.85926 0.00007 0.00019 0.00001 0.00019 2.85945 R8 2.04836 -0.00005 0.00000 -0.00013 -0.00013 2.04822 R9 2.05222 -0.00008 0.00006 -0.00024 -0.00018 2.05204 R10 2.85267 0.00007 0.00066 -0.00048 0.00019 2.85285 R11 2.48700 -0.00011 0.00071 -0.00108 -0.00037 2.48663 R12 2.03538 -0.00009 -0.00005 -0.00013 -0.00019 2.03519 R13 2.03081 -0.00003 -0.00003 -0.00005 -0.00008 2.03073 R14 2.02838 0.00000 0.00002 -0.00004 -0.00002 2.02836 R15 2.03518 -0.00010 0.00026 -0.00053 -0.00027 2.03492 A1 2.02377 0.00007 0.00027 0.00030 0.00057 2.02435 A2 2.14329 0.00006 -0.00020 0.00042 0.00021 2.14350 A3 2.11612 -0.00014 -0.00007 -0.00072 -0.00078 2.11534 A4 1.90373 -0.00009 -0.00010 -0.00003 -0.00013 1.90360 A5 1.89602 -0.00014 0.00007 -0.00036 -0.00029 1.89574 A6 2.00886 0.00038 -0.00070 0.00162 0.00092 2.00978 A7 1.85571 0.00016 0.00070 0.00081 0.00150 1.85722 A8 1.89404 -0.00020 -0.00012 -0.00104 -0.00116 1.89288 A9 1.89950 -0.00012 0.00026 -0.00104 -0.00077 1.89872 A10 1.91290 -0.00001 0.00005 0.00020 0.00025 1.91315 A11 1.90210 0.00007 -0.00009 0.00057 0.00049 1.90259 A12 1.93595 0.00003 0.00070 -0.00128 -0.00058 1.93537 A13 1.88283 0.00005 0.00024 0.00044 0.00068 1.88351 A14 1.91820 -0.00001 -0.00068 0.00057 -0.00011 1.91809 A15 1.91099 -0.00012 -0.00022 -0.00047 -0.00068 1.91031 A16 2.17856 -0.00019 0.00021 -0.00115 -0.00092 2.17764 A17 2.01532 0.00021 -0.00055 0.00163 0.00110 2.01642 A18 2.08930 -0.00002 0.00020 -0.00049 -0.00028 2.08902 A19 2.12671 -0.00008 -0.00006 -0.00040 -0.00046 2.12625 A20 2.12701 -0.00004 0.00003 -0.00034 -0.00030 2.12670 A21 2.02942 0.00012 0.00004 0.00076 0.00080 2.03023 A22 2.21288 0.00011 0.00053 -0.00033 0.00020 2.21308 A23 2.07549 -0.00016 0.00079 -0.00146 -0.00066 2.07482 A24 1.99482 0.00004 -0.00133 0.00179 0.00046 1.99528 D1 -0.00050 0.00003 -0.00103 0.00085 -0.00018 -0.00068 D2 3.14010 0.00012 0.00193 0.00106 0.00299 -3.14009 D3 -3.14053 -0.00010 -0.00222 -0.00037 -0.00259 3.14007 D4 0.00008 -0.00001 0.00074 -0.00015 0.00059 0.00066 D5 3.09942 0.00001 0.00082 0.00104 0.00186 3.10128 D6 -1.12694 0.00011 0.00108 0.00203 0.00311 -1.12383 D7 0.97820 0.00002 0.00119 0.00102 0.00221 0.98041 D8 1.08362 -0.00005 0.00001 0.00029 0.00030 1.08391 D9 3.14044 0.00005 0.00027 0.00128 0.00155 -3.14119 D10 -1.03761 -0.00004 0.00038 0.00027 0.00065 -1.03696 D11 -1.05068 -0.00004 0.00010 0.00079 0.00089 -1.04979 D12 1.00615 0.00005 0.00036 0.00178 0.00214 1.00829 D13 3.11129 -0.00004 0.00047 0.00077 0.00124 3.11253 D14 0.00146 0.00004 0.00425 -0.00191 0.00235 0.00381 D15 -3.13918 -0.00004 0.00141 -0.00211 -0.00070 -3.13988 D16 2.13975 0.00004 0.00355 -0.00162 0.00193 2.14168 D17 -1.00089 -0.00004 0.00071 -0.00183 -0.00112 -1.00201 D18 -2.13096 0.00006 0.00444 -0.00177 0.00268 -2.12829 D19 1.01158 -0.00003 0.00161 -0.00198 -0.00037 1.01121 D20 2.00056 -0.00016 0.00280 -0.00524 -0.00245 1.99811 D21 -1.13748 0.00018 0.01235 -0.00259 0.00976 -1.12772 D22 -0.11755 -0.00015 0.00274 -0.00504 -0.00231 -0.11986 D23 3.02759 0.00018 0.01229 -0.00239 0.00990 3.03749 D24 -2.18276 -0.00013 0.00299 -0.00564 -0.00266 -2.18542 D25 0.96238 0.00020 0.01254 -0.00299 0.00955 0.97193 D26 0.01261 -0.00002 0.00288 -0.00035 0.00253 0.01513 D27 -3.13930 0.00045 0.00853 0.00265 0.01117 -3.12813 D28 -3.13267 -0.00037 -0.00706 -0.00310 -0.01015 3.14036 D29 -0.00139 0.00011 -0.00141 -0.00010 -0.00151 -0.00290 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.015197 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-9.412473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937788 1.552053 -4.659095 2 1 0 1.480006 0.963416 -5.373296 3 1 0 1.280344 2.560240 -4.523611 4 6 0 -0.676524 -0.307605 -4.072283 5 6 0 0.026595 -1.252790 -5.069808 6 1 0 -0.654481 -0.756315 -3.081691 7 1 0 -1.724004 -0.227471 -4.349745 8 1 0 -0.026043 -0.833030 -6.067711 9 1 0 1.074476 -1.337812 -4.797994 10 6 0 -0.609570 -2.621780 -5.054024 11 6 0 -1.259105 -3.159108 -6.064416 12 1 0 -0.518608 -3.165281 -4.128706 13 1 0 -1.371561 -2.647021 -7.002456 14 1 0 -1.704434 -4.133444 -5.997660 15 6 0 -0.088704 1.083723 -3.981072 16 1 0 -0.588147 1.731126 -3.280364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072649 0.000000 3 H 1.073379 1.819802 0.000000 4 C 2.531536 2.821125 3.501081 0.000000 5 C 2.977600 2.667597 4.050854 1.543634 0.000000 6 H 3.217465 3.572808 4.101490 1.087704 2.159389 7 H 3.216759 3.568129 4.102154 1.086563 2.152758 8 H 2.932881 2.444916 3.950339 2.163546 1.083873 9 H 2.896428 2.406466 3.913117 2.157309 1.085894 10 C 4.468911 4.161958 5.541340 2.514698 1.509665 11 C 5.384821 4.997557 6.444674 3.526905 2.505258 12 H 4.965444 4.752851 6.014463 2.862592 2.200123 13 H 5.334478 4.880661 6.347665 3.813379 2.762942 14 H 6.410770 6.042224 7.475770 4.404625 3.486479 15 C 1.316333 2.100859 2.085364 1.513158 2.580297 16 H 2.064326 3.040888 2.392561 2.188920 3.533238 6 7 8 9 10 6 H 0.000000 7 H 1.741125 0.000000 8 H 3.052398 2.490218 0.000000 9 H 2.504621 3.043891 1.754459 0.000000 10 C 2.715156 2.733256 2.137216 2.133104 0.000000 11 C 3.877580 3.427933 2.632697 3.219711 1.315868 12 H 2.630174 3.183169 3.072744 2.515055 1.076977 13 H 4.411504 3.607675 2.444327 3.543554 2.092285 14 H 4.583697 4.239415 3.703328 4.120327 2.091484 15 C 2.124789 2.128228 2.834066 2.807878 3.892721 16 H 2.496244 2.503967 3.828859 3.806034 4.700438 11 12 13 14 15 11 C 0.000000 12 H 2.072521 0.000000 13 H 1.074616 3.042131 0.000000 14 H 1.073362 2.415887 1.824794 0.000000 15 C 4.869474 4.273248 4.969199 5.822031 0.000000 16 H 5.667056 4.969841 5.799645 6.559191 1.076831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536924 -0.726456 -0.003775 2 1 0 1.959109 -1.595278 0.244932 3 1 0 3.594969 -0.877782 -0.102688 4 6 0 0.531299 0.816559 -0.076237 5 6 0 -0.403794 -0.357822 0.283258 6 1 0 0.419563 1.600781 0.669156 7 1 0 0.205580 1.242591 -1.021237 8 1 0 -0.329730 -1.127553 -0.476221 9 1 0 -0.084034 -0.788311 1.227503 10 6 0 -1.834117 0.110128 0.402790 11 6 0 -2.813000 -0.256875 -0.396338 12 1 0 -2.029983 0.804844 1.202093 13 1 0 -2.655859 -0.946858 -1.205058 14 1 0 -3.812551 0.115148 -0.275499 15 6 0 1.998414 0.461442 -0.181648 16 1 0 2.638582 1.290559 -0.431278 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5499310 1.5420486 1.4522467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.3777922551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.690970373 A.U. after 9 cycles Convg = 0.3619D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092253 0.000046913 -0.000108005 2 1 0.000014610 0.000001707 0.000011218 3 1 0.000013647 0.000023073 0.000012129 4 6 -0.000074964 0.000053482 0.000060120 5 6 0.000100327 0.000035895 -0.000004322 6 1 0.000026676 -0.000025654 0.000008740 7 1 -0.000004658 -0.000022424 -0.000035498 8 1 -0.000025537 -0.000029056 0.000013359 9 1 0.000013466 0.000037842 0.000001345 10 6 0.000041146 0.000052411 0.000190340 11 6 -0.000189224 -0.000070806 -0.000161063 12 1 0.000023742 0.000009649 -0.000025905 13 1 0.000044562 -0.000017637 -0.000011286 14 1 0.000005236 -0.000013890 -0.000010015 15 6 -0.000071298 -0.000062870 0.000049830 16 1 -0.000009986 -0.000018635 0.000009014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190340 RMS 0.000060746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000250639 RMS 0.000041926 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.00D-06 DEPred=-9.41D-06 R= 9.56D-01 SS= 1.41D+00 RLast= 2.48D-02 DXNew= 8.4853D-01 7.4319D-02 Trust test= 9.56D-01 RLast= 2.48D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00232 0.00237 0.00239 0.01261 0.01767 Eigenvalues --- 0.02677 0.02681 0.02699 0.03656 0.03886 Eigenvalues --- 0.04384 0.05123 0.05319 0.08931 0.09808 Eigenvalues --- 0.12609 0.13050 0.15006 0.15942 0.16000 Eigenvalues --- 0.16016 0.16029 0.16403 0.21253 0.21827 Eigenvalues --- 0.22722 0.26495 0.28034 0.28580 0.33338 Eigenvalues --- 0.36943 0.37089 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37251 0.37287 0.37814 Eigenvalues --- 0.54361 0.63246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.00753942D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86938 0.08040 0.05022 Iteration 1 RMS(Cart)= 0.00061068 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02701 0.00000 0.00006 -0.00007 -0.00001 2.02700 R2 2.02839 0.00003 0.00002 0.00005 0.00006 2.02846 R3 2.48751 0.00016 0.00010 0.00014 0.00024 2.48775 R4 2.91705 0.00001 -0.00003 0.00007 0.00004 2.91709 R5 2.05546 0.00002 -0.00004 0.00008 0.00004 2.05550 R6 2.05331 0.00001 -0.00002 0.00005 0.00003 2.05333 R7 2.85945 0.00000 0.00000 0.00003 0.00003 2.85948 R8 2.04822 -0.00002 0.00002 -0.00008 -0.00006 2.04816 R9 2.05204 0.00001 0.00003 -0.00002 0.00001 2.05206 R10 2.85285 0.00007 0.00007 0.00018 0.00025 2.85310 R11 2.48663 0.00025 0.00015 0.00025 0.00040 2.48703 R12 2.03519 -0.00003 0.00002 -0.00009 -0.00007 2.03512 R13 2.03073 0.00000 0.00001 -0.00002 -0.00002 2.03071 R14 2.02836 0.00001 0.00001 0.00001 0.00002 2.02838 R15 2.03492 0.00000 0.00007 -0.00008 -0.00001 2.03491 A1 2.02435 0.00000 -0.00004 0.00008 0.00004 2.02439 A2 2.14350 0.00001 -0.00006 0.00013 0.00007 2.14357 A3 2.11534 -0.00001 0.00009 -0.00020 -0.00011 2.11523 A4 1.90360 -0.00002 0.00000 -0.00019 -0.00019 1.90341 A5 1.89574 -0.00003 0.00005 -0.00027 -0.00022 1.89552 A6 2.00978 0.00000 -0.00022 0.00021 -0.00001 2.00977 A7 1.85722 0.00002 -0.00010 0.00042 0.00032 1.85753 A8 1.89288 0.00001 0.00013 -0.00016 -0.00002 1.89286 A9 1.89872 0.00002 0.00014 0.00002 0.00015 1.89888 A10 1.91315 0.00003 -0.00003 0.00002 -0.00001 1.91314 A11 1.90259 -0.00001 -0.00008 0.00014 0.00007 1.90265 A12 1.93537 -0.00005 0.00017 -0.00047 -0.00029 1.93508 A13 1.88351 0.00000 -0.00006 0.00020 0.00015 1.88366 A14 1.91809 -0.00001 -0.00008 -0.00028 -0.00036 1.91773 A15 1.91031 0.00005 0.00006 0.00041 0.00047 1.91077 A16 2.17764 0.00000 0.00015 -0.00020 -0.00005 2.17759 A17 2.01642 -0.00001 -0.00022 0.00022 0.00000 2.01642 A18 2.08902 0.00001 0.00006 -0.00003 0.00004 2.08907 A19 2.12625 -0.00001 0.00005 -0.00015 -0.00010 2.12615 A20 2.12670 0.00001 0.00004 -0.00001 0.00004 2.12674 A21 2.03023 0.00000 -0.00010 0.00016 0.00006 2.03029 A22 2.21308 0.00005 0.00005 0.00018 0.00022 2.21330 A23 2.07482 0.00000 0.00020 -0.00017 0.00002 2.07484 A24 1.99528 -0.00005 -0.00024 0.00000 -0.00025 1.99504 D1 -0.00068 -0.00001 -0.00012 -0.00029 -0.00040 -0.00109 D2 -3.14009 -0.00002 -0.00012 -0.00028 -0.00041 -3.14050 D3 3.14007 0.00001 0.00003 0.00020 0.00023 3.14030 D4 0.00066 0.00001 0.00003 0.00020 0.00023 0.00089 D5 3.10128 -0.00002 -0.00013 -0.00007 -0.00020 3.10108 D6 -1.12383 -0.00001 -0.00026 0.00027 0.00001 -1.12381 D7 0.98041 0.00002 -0.00012 0.00057 0.00045 0.98086 D8 1.08391 -0.00001 -0.00004 -0.00032 -0.00035 1.08356 D9 -3.14119 0.00000 -0.00016 0.00002 -0.00014 -3.14134 D10 -1.03696 0.00003 -0.00003 0.00032 0.00029 -1.03667 D11 -1.04979 -0.00002 -0.00010 -0.00028 -0.00038 -1.05016 D12 1.00829 -0.00001 -0.00023 0.00006 -0.00017 1.00812 D13 3.11253 0.00002 -0.00010 0.00036 0.00027 3.11280 D14 0.00381 0.00000 0.00029 -0.00020 0.00009 0.00390 D15 -3.13988 0.00000 0.00029 -0.00020 0.00009 -3.13979 D16 2.14168 -0.00002 0.00024 -0.00042 -0.00018 2.14150 D17 -1.00201 -0.00002 0.00025 -0.00043 -0.00018 -1.00219 D18 -2.12829 0.00002 0.00027 -0.00001 0.00026 -2.12802 D19 1.01121 0.00002 0.00027 -0.00001 0.00026 1.01147 D20 1.99811 0.00000 0.00071 -0.00007 0.00064 1.99875 D21 -1.12772 0.00000 0.00045 0.00028 0.00072 -1.12700 D22 -0.11986 0.00002 0.00068 0.00040 0.00108 -0.11878 D23 3.03749 0.00001 0.00042 0.00075 0.00117 3.03866 D24 -2.18542 0.00000 0.00076 0.00007 0.00083 -2.18459 D25 0.97193 -0.00001 0.00050 0.00042 0.00092 0.97285 D26 0.01513 0.00004 0.00007 0.00115 0.00122 0.01635 D27 -3.12813 -0.00002 -0.00027 0.00016 -0.00012 -3.12824 D28 3.14036 0.00005 0.00034 0.00078 0.00112 3.14149 D29 -0.00290 -0.00001 0.00000 -0.00021 -0.00021 -0.00311 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002558 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-2.283540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937756 1.552426 -4.659283 2 1 0 1.480213 0.963979 -5.373448 3 1 0 1.280171 2.560655 -4.523474 4 6 0 -0.676340 -0.307668 -4.072112 5 6 0 0.026643 -1.252823 -5.069798 6 1 0 -0.653795 -0.756460 -3.081544 7 1 0 -1.723865 -0.227771 -4.349523 8 1 0 -0.026570 -0.833259 -6.067717 9 1 0 1.074642 -1.337684 -4.798360 10 6 0 -0.610009 -2.621729 -5.053835 11 6 0 -1.259354 -3.159230 -6.064530 12 1 0 -0.519706 -3.164897 -4.128303 13 1 0 -1.370208 -2.647762 -7.003089 14 1 0 -1.704959 -4.133451 -5.997765 15 6 0 -0.088575 1.083709 -3.981040 16 1 0 -0.588019 1.730864 -3.280111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072642 0.000000 3 H 1.073414 1.819847 0.000000 4 C 2.531802 2.821574 3.501276 0.000000 5 C 2.977930 2.668197 4.051223 1.543657 0.000000 6 H 3.217646 3.573055 4.101540 1.087726 2.159288 7 H 3.217029 3.568586 4.102415 1.086577 2.152628 8 H 2.933446 2.445909 3.951064 2.163535 1.083839 9 H 2.896690 2.406837 3.913419 2.157384 1.085902 10 C 4.469319 4.162749 5.541765 2.514569 1.509796 11 C 5.385324 4.998367 6.445240 3.527185 2.505528 12 H 4.965810 4.753701 6.014786 2.862071 2.200213 13 H 5.334951 4.881117 6.348275 3.814199 2.763089 14 H 6.411293 6.043086 7.476335 4.404862 3.486774 15 C 1.316459 2.101007 2.085442 1.513173 2.580320 16 H 2.064447 3.041012 2.392622 2.188762 3.533153 6 7 8 9 10 6 H 0.000000 7 H 1.741360 0.000000 8 H 3.052300 2.489903 0.000000 9 H 2.504551 3.043848 1.754531 0.000000 10 C 2.714973 2.732722 2.137049 2.133562 0.000000 11 C 3.877913 3.427896 2.632471 3.220055 1.316078 12 H 2.629497 3.182083 3.072628 2.515876 1.076938 13 H 4.412345 3.608718 2.443911 3.543222 2.092408 14 H 4.584033 4.239269 3.703127 4.120810 2.091704 15 C 2.124803 2.128364 2.834225 2.807887 3.892692 16 H 2.496104 2.504004 3.828929 3.805983 4.700174 11 12 13 14 15 11 C 0.000000 12 H 2.072700 0.000000 13 H 1.074607 3.042232 0.000000 14 H 1.073373 2.416156 1.824830 0.000000 15 C 4.869721 4.272963 4.969833 5.822254 0.000000 16 H 5.667159 4.969162 5.800409 6.559221 1.076826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537226 -0.726498 -0.003758 2 1 0 1.959722 -1.595356 0.245514 3 1 0 3.595365 -0.877477 -0.102576 4 6 0 0.531291 0.816541 -0.076376 5 6 0 -0.403787 -0.357755 0.283535 6 1 0 0.419611 1.600801 0.669018 7 1 0 0.205301 1.242167 -1.021481 8 1 0 -0.330067 -1.127506 -0.475910 9 1 0 -0.083898 -0.788136 1.227795 10 6 0 -1.834150 0.110614 0.402595 11 6 0 -2.813230 -0.257183 -0.396271 12 1 0 -2.029860 0.806275 1.201062 13 1 0 -2.656309 -0.948927 -1.203517 14 1 0 -3.812774 0.115018 -0.275824 15 6 0 1.998408 0.461373 -0.181800 16 1 0 2.638361 1.290586 -0.431640 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5492830 1.5418680 1.4520393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.3668589745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687320. SCF Done: E(RHF) = -231.690970555 A.U. after 8 cycles Convg = 0.4167D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009721 -0.000012919 0.000026810 2 1 -0.000003337 -0.000001157 -0.000007923 3 1 -0.000000997 0.000001718 -0.000004236 4 6 -0.000006603 0.000034777 0.000017963 5 6 0.000021253 -0.000020827 -0.000021999 6 1 -0.000005877 -0.000004501 -0.000002900 7 1 0.000005538 -0.000006728 0.000004034 8 1 0.000003582 0.000005193 -0.000002577 9 1 -0.000006357 0.000002047 0.000000039 10 6 -0.000040061 -0.000006837 -0.000015370 11 6 0.000046767 0.000004532 0.000019488 12 1 0.000004192 -0.000003614 -0.000001143 13 1 -0.000010349 0.000006198 0.000003359 14 1 -0.000004528 0.000005639 0.000003759 15 6 0.000006526 -0.000009674 -0.000022340 16 1 -0.000000028 0.000006153 0.000003036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046767 RMS 0.000014202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042852 RMS 0.000008280 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.82D-07 DEPred=-2.28D-07 R= 7.97D-01 Trust test= 7.97D-01 RLast= 3.20D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00234 0.00238 0.00240 0.01261 0.01867 Eigenvalues --- 0.02667 0.02681 0.02782 0.03667 0.03848 Eigenvalues --- 0.04572 0.05202 0.05311 0.08893 0.09600 Eigenvalues --- 0.12590 0.13044 0.15033 0.15903 0.16001 Eigenvalues --- 0.16014 0.16026 0.16486 0.21014 0.21763 Eigenvalues --- 0.22629 0.26810 0.27945 0.28617 0.33340 Eigenvalues --- 0.36943 0.37091 0.37198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37255 0.37436 0.37951 Eigenvalues --- 0.54551 0.67016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.75750927D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84811 0.14567 0.00666 -0.00044 Iteration 1 RMS(Cart)= 0.00026355 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02700 0.00000 0.00000 0.00000 0.00001 2.02701 R2 2.02846 0.00000 -0.00001 0.00002 0.00001 2.02846 R3 2.48775 -0.00002 -0.00003 0.00002 -0.00002 2.48773 R4 2.91709 0.00002 -0.00001 0.00007 0.00006 2.91715 R5 2.05550 0.00000 -0.00001 0.00001 0.00000 2.05551 R6 2.05333 -0.00001 0.00000 -0.00001 -0.00001 2.05332 R7 2.85948 -0.00002 -0.00001 -0.00004 -0.00005 2.85943 R8 2.04816 0.00000 0.00001 0.00000 0.00001 2.04817 R9 2.05206 -0.00001 0.00000 -0.00001 -0.00001 2.05204 R10 2.85310 0.00000 -0.00004 0.00003 0.00000 2.85310 R11 2.48703 -0.00004 -0.00006 0.00001 -0.00004 2.48698 R12 2.03512 0.00000 0.00001 -0.00001 0.00000 2.03512 R13 2.03071 0.00000 0.00000 0.00000 0.00000 2.03072 R14 2.02838 0.00000 0.00000 0.00000 -0.00001 2.02838 R15 2.03491 0.00001 0.00000 0.00001 0.00001 2.03492 A1 2.02439 0.00000 -0.00001 0.00000 -0.00001 2.02437 A2 2.14357 0.00000 -0.00001 0.00000 -0.00001 2.14356 A3 2.11523 0.00000 0.00002 0.00000 0.00002 2.11525 A4 1.90341 0.00000 0.00003 -0.00005 -0.00002 1.90339 A5 1.89552 0.00000 0.00003 -0.00006 -0.00003 1.89549 A6 2.00977 -0.00002 0.00000 -0.00004 -0.00004 2.00973 A7 1.85753 0.00000 -0.00006 0.00002 -0.00004 1.85749 A8 1.89286 0.00001 0.00001 0.00006 0.00007 1.89293 A9 1.89888 0.00001 -0.00002 0.00008 0.00006 1.89894 A10 1.91314 0.00000 0.00000 -0.00001 -0.00001 1.91313 A11 1.90265 0.00000 -0.00001 0.00000 -0.00001 1.90264 A12 1.93508 -0.00001 0.00005 -0.00008 -0.00003 1.93505 A13 1.88366 0.00000 -0.00003 0.00002 0.00000 1.88365 A14 1.91773 0.00001 0.00006 -0.00003 0.00003 1.91776 A15 1.91077 0.00000 -0.00007 0.00010 0.00003 1.91080 A16 2.17759 -0.00001 0.00001 -0.00003 -0.00002 2.17757 A17 2.01642 0.00000 -0.00001 0.00002 0.00001 2.01644 A18 2.08907 0.00000 0.00000 0.00001 0.00001 2.08907 A19 2.12615 0.00000 0.00002 -0.00002 0.00000 2.12615 A20 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A21 2.03029 0.00000 -0.00001 0.00002 0.00000 2.03029 A22 2.21330 -0.00001 -0.00004 0.00001 -0.00003 2.21327 A23 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 A24 1.99504 0.00001 0.00004 0.00000 0.00004 1.99507 D1 -0.00109 0.00001 0.00006 0.00014 0.00021 -0.00088 D2 -3.14050 0.00001 0.00004 0.00011 0.00015 -3.14035 D3 3.14030 0.00000 -0.00002 -0.00006 -0.00007 3.14023 D4 0.00089 0.00000 -0.00004 -0.00009 -0.00013 0.00076 D5 3.10108 0.00000 0.00002 0.00002 0.00004 3.10113 D6 -1.12381 0.00000 -0.00002 0.00004 0.00002 -1.12379 D7 0.98086 0.00000 -0.00008 0.00012 0.00003 0.98089 D8 1.08356 0.00000 0.00005 0.00007 0.00012 1.08368 D9 -3.14134 0.00000 0.00001 0.00009 0.00010 -3.14124 D10 -1.03667 0.00000 -0.00005 0.00016 0.00011 -1.03655 D11 -1.05016 0.00000 0.00005 0.00004 0.00009 -1.05008 D12 1.00812 0.00000 0.00001 0.00006 0.00007 1.00819 D13 3.11280 0.00000 -0.00005 0.00013 0.00008 3.11288 D14 0.00390 0.00000 -0.00003 0.00013 0.00010 0.00400 D15 -3.13979 0.00000 -0.00001 0.00016 0.00015 -3.13964 D16 2.14150 0.00000 0.00001 0.00009 0.00010 2.14160 D17 -1.00219 0.00000 0.00003 0.00012 0.00015 -1.00204 D18 -2.12802 0.00000 -0.00006 0.00018 0.00012 -2.12791 D19 1.01147 0.00000 -0.00004 0.00021 0.00017 1.01164 D20 1.99875 0.00000 -0.00008 -0.00029 -0.00038 1.99837 D21 -1.12700 0.00000 -0.00019 -0.00044 -0.00062 -1.12762 D22 -0.11878 0.00000 -0.00015 -0.00020 -0.00036 -0.11914 D23 3.03866 0.00000 -0.00025 -0.00035 -0.00060 3.03806 D24 -2.18459 0.00000 -0.00011 -0.00027 -0.00039 -2.18497 D25 0.97285 0.00000 -0.00021 -0.00042 -0.00063 0.97222 D26 0.01635 -0.00001 -0.00020 -0.00019 -0.00039 0.01596 D27 -3.12824 0.00000 -0.00006 0.00014 0.00008 -3.12817 D28 3.14149 -0.00001 -0.00010 -0.00004 -0.00014 3.14135 D29 -0.00311 0.00001 0.00004 0.00029 0.00033 -0.00278 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.374546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5437 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5132 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0838 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5098 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0769 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9888 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.8175 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1937 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.0576 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.6053 -DE/DX = 0.0 ! ! A6 A(5,4,15) 115.1511 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.4288 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.4529 -DE/DX = 0.0 ! ! A9 A(7,4,15) 108.7975 -DE/DX = 0.0 ! ! A10 A(4,5,8) 109.615 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.014 -DE/DX = 0.0 ! ! A12 A(4,5,10) 110.8719 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.9258 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.8778 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.4792 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.7666 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.5326 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6946 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8195 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8534 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3269 -DE/DX = 0.0 ! ! A22 A(1,15,4) 126.813 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.8798 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.3071 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.0624 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.9373 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.9259 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.051 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 177.679 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -64.3898 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 56.1991 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 62.0834 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -179.9854 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -59.3965 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -60.17 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 57.7612 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 178.3501 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 0.2233 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -179.8969 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 122.6989 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -57.4213 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -121.9268 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 57.953 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 114.5198 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -64.5724 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -6.8055 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 174.1022 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -125.1675 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 55.7402 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 0.9368 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.2351 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 179.9939 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937756 1.552426 -4.659283 2 1 0 1.480213 0.963979 -5.373448 3 1 0 1.280171 2.560655 -4.523474 4 6 0 -0.676340 -0.307668 -4.072112 5 6 0 0.026643 -1.252823 -5.069798 6 1 0 -0.653795 -0.756460 -3.081544 7 1 0 -1.723865 -0.227771 -4.349523 8 1 0 -0.026570 -0.833259 -6.067717 9 1 0 1.074642 -1.337684 -4.798360 10 6 0 -0.610009 -2.621729 -5.053835 11 6 0 -1.259354 -3.159230 -6.064530 12 1 0 -0.519706 -3.164897 -4.128303 13 1 0 -1.370208 -2.647762 -7.003089 14 1 0 -1.704959 -4.133451 -5.997765 15 6 0 -0.088575 1.083709 -3.981040 16 1 0 -0.588019 1.730864 -3.280111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072642 0.000000 3 H 1.073414 1.819847 0.000000 4 C 2.531802 2.821574 3.501276 0.000000 5 C 2.977930 2.668197 4.051223 1.543657 0.000000 6 H 3.217646 3.573055 4.101540 1.087726 2.159288 7 H 3.217029 3.568586 4.102415 1.086577 2.152628 8 H 2.933446 2.445909 3.951064 2.163535 1.083839 9 H 2.896690 2.406837 3.913419 2.157384 1.085902 10 C 4.469319 4.162749 5.541765 2.514569 1.509796 11 C 5.385324 4.998367 6.445240 3.527185 2.505528 12 H 4.965810 4.753701 6.014786 2.862071 2.200213 13 H 5.334951 4.881117 6.348275 3.814199 2.763089 14 H 6.411293 6.043086 7.476335 4.404862 3.486774 15 C 1.316459 2.101007 2.085442 1.513173 2.580320 16 H 2.064447 3.041012 2.392622 2.188762 3.533153 6 7 8 9 10 6 H 0.000000 7 H 1.741360 0.000000 8 H 3.052300 2.489903 0.000000 9 H 2.504551 3.043848 1.754531 0.000000 10 C 2.714973 2.732722 2.137049 2.133562 0.000000 11 C 3.877913 3.427896 2.632471 3.220055 1.316078 12 H 2.629497 3.182083 3.072628 2.515876 1.076938 13 H 4.412345 3.608718 2.443911 3.543222 2.092408 14 H 4.584033 4.239269 3.703127 4.120810 2.091704 15 C 2.124803 2.128364 2.834225 2.807887 3.892692 16 H 2.496104 2.504004 3.828929 3.805983 4.700174 11 12 13 14 15 11 C 0.000000 12 H 2.072700 0.000000 13 H 1.074607 3.042232 0.000000 14 H 1.073373 2.416156 1.824830 0.000000 15 C 4.869721 4.272963 4.969833 5.822254 0.000000 16 H 5.667159 4.969162 5.800409 6.559221 1.076826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537226 -0.726498 -0.003758 2 1 0 1.959722 -1.595356 0.245514 3 1 0 3.595365 -0.877477 -0.102576 4 6 0 0.531291 0.816541 -0.076376 5 6 0 -0.403787 -0.357755 0.283535 6 1 0 0.419611 1.600801 0.669018 7 1 0 0.205301 1.242167 -1.021481 8 1 0 -0.330067 -1.127506 -0.475910 9 1 0 -0.083898 -0.788136 1.227795 10 6 0 -1.834150 0.110614 0.402595 11 6 0 -2.813230 -0.257183 -0.396271 12 1 0 -2.029860 0.806275 1.201062 13 1 0 -2.656309 -0.948927 -1.203517 14 1 0 -3.812774 0.115018 -0.275824 15 6 0 1.998408 0.461373 -0.181800 16 1 0 2.638361 1.290586 -0.431640 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5492830 1.5418680 1.4520393 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17387 -11.17284 -11.16971 -11.16687 -11.15760 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05218 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74047 -0.65814 -0.64113 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31641 0.33333 0.34888 0.37019 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40315 0.42085 0.51825 0.52918 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87163 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96657 0.97533 0.99314 1.03589 1.07127 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20394 1.29479 1.33210 1.33786 Alpha virt. eigenvalues -- 1.36371 1.39252 1.39778 1.40970 1.43593 Alpha virt. eigenvalues -- 1.44922 1.49757 1.62179 1.63099 1.67517 Alpha virt. eigenvalues -- 1.73417 1.76178 1.99737 2.08577 2.22870 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208902 0.398955 0.397239 -0.070845 -0.004996 0.001087 2 H 0.398955 0.464366 -0.022203 -0.002890 0.000925 0.000055 3 H 0.397239 -0.022203 0.465276 0.002538 0.000052 -0.000052 4 C -0.070845 -0.002890 0.002538 5.454875 0.243059 0.384061 5 C -0.004996 0.000925 0.000052 0.243059 5.442593 -0.044987 6 H 0.001087 0.000055 -0.000052 0.384061 -0.044987 0.515706 7 H 0.000890 0.000057 -0.000050 0.381415 -0.043920 -0.027950 8 H 0.000925 0.000386 -0.000016 -0.042664 0.391870 0.003087 9 H 0.000794 0.000507 -0.000017 -0.049089 0.385756 -0.001964 10 C -0.000019 0.000034 0.000000 -0.087229 0.281982 -0.000283 11 C 0.000000 -0.000001 0.000000 0.000867 -0.080868 0.000220 12 H 0.000000 0.000000 0.000000 -0.000214 -0.040228 0.001524 13 H 0.000000 0.000000 0.000000 0.000070 -0.001940 0.000004 14 H 0.000000 0.000000 0.000000 -0.000070 0.002643 0.000000 15 C 0.546100 -0.051092 -0.051179 0.270223 -0.065702 -0.048995 16 H -0.044309 0.002226 -0.002687 -0.041558 0.002252 -0.000780 7 8 9 10 11 12 1 C 0.000890 0.000925 0.000794 -0.000019 0.000000 0.000000 2 H 0.000057 0.000386 0.000507 0.000034 -0.000001 0.000000 3 H -0.000050 -0.000016 -0.000017 0.000000 0.000000 0.000000 4 C 0.381415 -0.042664 -0.049089 -0.087229 0.000867 -0.000214 5 C -0.043920 0.391870 0.385756 0.281982 -0.080868 -0.040228 6 H -0.027950 0.003087 -0.001964 -0.000283 0.000220 0.001524 7 H 0.503666 -0.002019 0.003378 0.000278 0.000935 0.000202 8 H -0.002019 0.492992 -0.024284 -0.048444 0.001749 0.002180 9 H 0.003378 -0.024284 0.505930 -0.046800 0.001042 -0.000626 10 C 0.000278 -0.048444 -0.046800 5.262762 0.545358 0.398010 11 C 0.000935 0.001749 0.001042 0.545358 5.195985 -0.041041 12 H 0.000202 0.002180 -0.000626 0.398010 -0.041041 0.459699 13 H 0.000070 0.002215 0.000060 -0.054686 0.399754 0.002308 14 H -0.000011 0.000056 -0.000061 -0.051230 0.395942 -0.002104 15 C -0.046846 -0.000167 0.000400 0.003910 -0.000027 -0.000039 16 H -0.000703 -0.000008 -0.000012 -0.000037 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.546100 -0.044309 2 H 0.000000 0.000000 -0.051092 0.002226 3 H 0.000000 0.000000 -0.051179 -0.002687 4 C 0.000070 -0.000070 0.270223 -0.041558 5 C -0.001940 0.002643 -0.065702 0.002252 6 H 0.000004 0.000000 -0.048995 -0.000780 7 H 0.000070 -0.000011 -0.046846 -0.000703 8 H 0.002215 0.000056 -0.000167 -0.000008 9 H 0.000060 -0.000061 0.000400 -0.000012 10 C -0.054686 -0.051230 0.003910 -0.000037 11 C 0.399754 0.395942 -0.000027 0.000000 12 H 0.002308 -0.002104 -0.000039 0.000000 13 H 0.468384 -0.021591 -0.000002 0.000000 14 H -0.021591 0.466396 0.000001 0.000000 15 C -0.000002 0.000001 5.243197 0.403692 16 H 0.000000 0.000000 0.403692 0.461664 Mulliken atomic charges: 1 1 C -0.434723 2 H 0.208675 3 H 0.211099 4 C -0.442547 5 C -0.468490 6 H 0.219267 7 H 0.230608 8 H 0.222143 9 H 0.224988 10 C -0.203604 11 C -0.419916 12 H 0.220329 13 H 0.205355 14 H 0.210030 15 C -0.203471 16 H 0.220260 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014950 4 C 0.007328 5 C -0.021360 10 C 0.016725 11 C -0.004531 15 C 0.016788 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2908 Z= 0.0436 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4134 YY= -38.1396 ZZ= -40.2067 XY= -0.2794 XZ= -0.0038 YZ= 0.8474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5065 YY= 0.7803 ZZ= -1.2868 XY= -0.2794 XZ= -0.0038 YZ= 0.8474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5943 YYY= 0.0912 ZZZ= 0.7310 XYY= 4.5025 XXY= 2.5034 XXZ= -3.7584 XZZ= -4.2636 YZZ= 0.6313 YYZ= -0.0361 XYZ= -5.0341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0569 YYYY= -142.4436 ZZZZ= -81.5346 XXXY= -13.2774 XXXZ= 0.6493 YYYX= -0.3520 YYYZ= 1.4731 ZZZX= 1.0799 ZZZY= 1.7979 XXYY= -182.6140 XXZZ= -185.1470 YYZZ= -35.7188 XXYZ= 5.6833 YYXZ= 0.7722 ZZXY= 1.9140 N-N= 2.153668589745D+02 E-N=-9.689009534200D+02 KE= 2.312796054266D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt hf/ 3-21g||1-5 hexadiene HF app4 3-21G optimisation||0,1|C,0.9377555069,1. 5524261873,-4.6592829814|H,1.4802130105,0.9639788337,-5.3734475347|H,1 .2801710444,2.5606545644,-4.5234743482|C,-0.6763398687,-0.3076679628,- 4.0721123277|C,0.026642956,-1.2528225424,-5.0697975826|H,-0.653794777, -0.7564596315,-3.0815439944|H,-1.7238654938,-0.2277705005,-4.349523112 4|H,-0.0265704616,-0.8332591699,-6.0677165985|H,1.0746424955,-1.337683 6674,-4.7983603921|C,-0.6100086436,-2.6217286818,-5.0538350915|C,-1.25 93537012,-3.1592297792,-6.0645298335|H,-0.5197055304,-3.1648967666,-4. 1283032037|H,-1.3702077634,-2.6477622906,-7.0030885132|H,-1.704959099, -4.1334510986,-5.9977646898|C,-0.0885750567,1.0837094445,-3.9810401219 |H,-0.588018928,1.7308637415,-3.2801113343||Version=EM64W-G09RevC.01|S tate=1-A|HF=-231.6909706|RMSD=4.167e-009|RMSF=1.420e-005|Dipole=-0.054 8841,-0.0023422,0.102425|Quadrupole=-0.7358623,0.1874019,0.5484604,0.6 698085,-0.4944348,-0.0714313|PG=C01 [X(C6H10)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:32:08 2013.