Entering Link 1 = C:\G09W\l1.exe PID= 2828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Nov-2011 ****************************************** %mem=250MB %chk=D:\3rdyearlab\react_anti3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.25644 0.80086 -1.56387 C -3.77561 -0.44892 -1.49247 H -3.90527 1.65151 -1.54639 H -2.19771 0.93696 -1.63772 H -4.83435 -0.58502 -1.41862 C -2.84179 -1.67323 -1.51762 H -2.97397 -2.24111 -0.62044 H -3.07702 -2.28389 -2.36418 C -1.37916 -1.20131 -1.61564 H -1.24697 -0.63343 -2.51282 H -1.14392 -0.59065 -0.76908 C -0.44533 -2.42562 -1.64079 C -0.96568 -3.67589 -1.58942 H 0.61434 -2.28913 -1.69882 H -0.31686 -4.52655 -1.6069 H -2.02536 -3.81238 -1.53139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 120.49 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -119.51 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 0.49 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -59.51 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 60.49 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -179.51 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.49 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -179.51 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -119.51 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 60.49 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 120.49 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -59.51 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256443 0.800856 -1.563870 2 6 0 -3.775611 -0.448917 -1.492470 3 1 0 -3.905269 1.651515 -1.546394 4 1 0 -2.197706 0.936958 -1.637717 5 1 0 -4.834348 -0.585019 -1.418621 6 6 0 -2.841787 -1.673229 -1.517622 7 1 0 -2.973970 -2.241113 -0.620440 8 1 0 -3.077021 -2.283892 -2.364176 9 6 0 -1.379156 -1.201313 -1.615637 10 1 0 -1.246973 -0.633428 -2.512819 11 1 0 -1.143922 -0.590650 -0.769083 12 6 0 -0.445332 -2.425625 -1.640789 13 6 0 -0.965684 -3.675889 -1.589422 14 1 0 0.614339 -2.289135 -1.698821 15 1 0 -0.316858 -4.526548 -1.606896 16 1 0 -2.025355 -3.812379 -1.531389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 3.197410 2.148263 4.108194 3.426015 2.615482 8 H 3.191920 2.148263 4.103923 3.416843 2.620771 9 C 2.745099 2.514809 3.811124 2.289698 3.515250 10 H 2.644928 2.732978 3.636135 2.033670 3.750849 11 H 2.651550 2.732978 3.640955 2.049042 3.747155 12 C 4.280005 3.875582 5.348190 3.791806 4.764520 13 C 5.028865 4.280005 6.084755 4.774785 4.954716 14 H 4.954716 4.764520 5.998234 4.280071 5.715830 15 H 6.084755 5.348190 7.144844 5.778273 5.998234 16 H 4.774785 3.791806 5.778273 4.753653 4.280071 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 2.745099 2.651550 2.644928 2.509019 3.191920 14 H 3.515250 3.747155 3.750849 2.272510 2.620771 15 H 3.811124 3.640954 3.636135 3.490808 4.103923 16 H 2.289698 2.049042 2.033669 2.691159 3.416843 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.197410 1.355200 0.000000 14 H 2.615482 1.070000 2.105120 0.000000 15 H 4.108194 2.105120 1.070000 2.425200 0.000000 16 H 3.426015 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794008 -1.761790 -0.006546 2 6 0 -0.444560 -1.886107 0.003491 3 1 0 -2.411773 -2.635441 -0.006546 4 1 0 -2.241703 -0.789984 -0.014469 5 1 0 0.003134 -2.857913 0.011416 6 6 0 0.444560 -0.628702 0.003491 7 1 0 1.062324 -0.628702 0.877142 8 1 0 1.062325 -0.628702 -0.870160 9 6 0 -0.444560 0.628702 0.003491 10 1 0 -1.062325 0.628702 -0.870160 11 1 0 -1.062324 0.628702 0.877142 12 6 0 0.444560 1.886107 0.003491 13 6 0 1.794008 1.761790 -0.006546 14 1 0 -0.003134 2.857913 0.011416 15 1 0 2.411773 2.635441 -0.006546 16 1 0 2.241703 0.789984 -0.014469 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3719975 1.8495930 1.6002907 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8303645357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.672172069 A.U. after 11 cycles Convg = 0.7417D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17816 -11.17811 -11.16640 -11.16617 -11.15815 Alpha occ. eigenvalues -- -11.15811 -1.10302 -1.03842 -0.95584 -0.88785 Alpha occ. eigenvalues -- -0.77137 -0.72342 -0.66933 -0.63710 -0.62017 Alpha occ. eigenvalues -- -0.57221 -0.56711 -0.51923 -0.49224 -0.48474 Alpha occ. eigenvalues -- -0.46276 -0.36401 -0.34631 Alpha virt. eigenvalues -- 0.17961 0.19197 0.29035 0.29243 0.31552 Alpha virt. eigenvalues -- 0.32133 0.34255 0.35036 0.36946 0.38406 Alpha virt. eigenvalues -- 0.38800 0.39763 0.40589 0.51682 0.52663 Alpha virt. eigenvalues -- 0.57504 0.60623 0.90209 0.92926 0.93927 Alpha virt. eigenvalues -- 0.96615 0.98873 1.00348 1.06896 1.07463 Alpha virt. eigenvalues -- 1.08328 1.09225 1.10541 1.11894 1.12955 Alpha virt. eigenvalues -- 1.20496 1.24360 1.28021 1.32311 1.34553 Alpha virt. eigenvalues -- 1.37722 1.39343 1.40786 1.43610 1.46449 Alpha virt. eigenvalues -- 1.47134 1.53029 1.59951 1.63423 1.71942 Alpha virt. eigenvalues -- 1.75817 1.78509 2.01981 2.02081 2.20039 Alpha virt. eigenvalues -- 2.74638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245183 0.538523 0.394161 0.403044 -0.040039 -0.080405 2 C 0.538523 5.246517 -0.049160 -0.052796 0.401902 0.283628 3 H 0.394161 -0.049160 0.460370 -0.019098 -0.001507 0.002705 4 H 0.403044 -0.052796 -0.019098 0.459958 0.001822 -0.003128 5 H -0.040039 0.401902 -0.001507 0.001822 0.446398 -0.032329 6 C -0.080405 0.283628 0.002705 -0.003128 -0.032329 5.455966 7 H 0.001174 -0.043741 -0.000051 0.000088 -0.000492 0.384029 8 H 0.001119 -0.043814 -0.000051 0.000090 -0.000446 0.383999 9 C -0.021611 -0.075080 0.000239 -0.002932 0.002076 0.259058 10 H -0.001797 0.000536 0.000009 -0.001085 -0.000014 -0.043966 11 H -0.001602 0.000526 0.000006 -0.001114 -0.000013 -0.043926 12 C 0.000436 0.003788 -0.000002 0.000346 -0.000034 -0.075080 13 C -0.000045 0.000436 0.000000 -0.000012 0.000004 -0.021611 14 H 0.000004 -0.000034 0.000000 0.000005 0.000000 0.002076 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000239 16 H -0.000012 0.000346 0.000000 0.000000 0.000005 -0.002932 7 8 9 10 11 12 1 C 0.001174 0.001119 -0.021611 -0.001797 -0.001602 0.000436 2 C -0.043741 -0.043814 -0.075080 0.000536 0.000526 0.003788 3 H -0.000051 -0.000051 0.000239 0.000009 0.000006 -0.000002 4 H 0.000088 0.000090 -0.002932 -0.001085 -0.001114 0.000346 5 H -0.000492 -0.000446 0.002076 -0.000014 -0.000013 -0.000034 6 C 0.384029 0.383999 0.259058 -0.043966 -0.043926 -0.075080 7 H 0.499167 -0.028434 -0.043926 0.003403 -0.003109 0.000526 8 H -0.028434 0.499489 -0.043966 -0.003127 0.003403 0.000536 9 C -0.043926 -0.043966 5.455966 0.383999 0.384029 0.283628 10 H 0.003403 -0.003127 0.383999 0.499489 -0.028434 -0.043814 11 H -0.003109 0.003403 0.384029 -0.028434 0.499167 -0.043741 12 C 0.000526 0.000536 0.283628 -0.043814 -0.043741 5.246517 13 C -0.001602 -0.001797 -0.080405 0.001119 0.001174 0.538523 14 H -0.000013 -0.000014 -0.032329 -0.000446 -0.000492 0.401902 15 H 0.000006 0.000009 0.002705 -0.000051 -0.000051 -0.049160 16 H -0.001114 -0.001085 -0.003128 0.000090 0.000088 -0.052796 13 14 15 16 1 C -0.000045 0.000004 0.000000 -0.000012 2 C 0.000436 -0.000034 -0.000002 0.000346 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000012 0.000005 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000005 6 C -0.021611 0.002076 0.000239 -0.002932 7 H -0.001602 -0.000013 0.000006 -0.001114 8 H -0.001797 -0.000014 0.000009 -0.001085 9 C -0.080405 -0.032329 0.002705 -0.003128 10 H 0.001119 -0.000446 -0.000051 0.000090 11 H 0.001174 -0.000492 -0.000051 0.000088 12 C 0.538523 0.401902 -0.049160 -0.052796 13 C 5.245183 -0.040039 0.394161 0.403044 14 H -0.040039 0.446398 -0.001507 0.001822 15 H 0.394161 -0.001507 0.460370 -0.019098 16 H 0.403044 0.001822 -0.019098 0.459958 Mulliken atomic charges: 1 1 C -0.438134 2 C -0.211575 3 H 0.212379 4 H 0.214812 5 H 0.222665 6 C -0.468324 7 H 0.234088 8 H 0.234088 9 C -0.468324 10 H 0.234088 11 H 0.234088 12 C -0.211575 13 C -0.438134 14 H 0.222665 15 H 0.212379 16 H 0.214812 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010943 2 C 0.011091 6 C -0.000147 9 C -0.000147 12 C 0.011091 13 C -0.010943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 766.7240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0028 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3454 YY= -37.1611 ZZ= -42.4644 XY= -1.4720 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6449 YY= 1.8292 ZZ= -3.4741 XY= -1.4720 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0374 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1077 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1383 XYZ= -0.0399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.5390 YYYY= -573.7964 ZZZZ= -56.5713 XXXY= -137.3917 XXXZ= 0.0000 YYYX= -138.5578 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.9731 XXZZ= -79.6631 YYZZ= -129.7045 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -60.1020 N-N= 2.198303645357D+02 E-N=-9.777373536173D+02 KE= 2.311727334877D+02 Symmetry A KE= 1.168884325666D+02 Symmetry B KE= 1.142843009211D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028933687 -0.041748135 0.003153276 2 6 0.035229051 0.036728230 -0.003470064 3 1 0.002276289 0.004266925 -0.000292152 4 1 -0.006024940 0.010075256 0.000122739 5 1 -0.002190951 -0.003729824 0.000231717 6 6 -0.009391542 0.038596219 -0.000290813 7 1 -0.003283094 -0.004968725 0.007244406 8 1 -0.004246723 -0.005151194 -0.006555918 9 6 0.009403436 -0.038591281 0.000492068 10 1 0.003430582 0.004812397 -0.007254065 11 1 0.004098673 0.005307289 0.006556060 12 6 -0.035286384 -0.036752030 0.002499926 13 6 0.028983028 0.041768618 -0.002318379 14 1 0.002192215 0.003730348 -0.000210338 15 1 -0.002282522 -0.004269512 0.000186686 16 1 0.006026571 -0.010074579 -0.000095149 ------------------------------------------------------------------- Cartesian Forces: Max 0.041768618 RMS 0.017230804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044491387 RMS 0.014549105 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=-4.89059584D-02 EMin= 2.36824157D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.17388312 RMS(Int)= 0.00549755 Iteration 2 RMS(Cart)= 0.00725076 RMS(Int)= 0.00039004 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00038993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038993 ClnCor: largest displacement from symmetrization is 9.98D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R2 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 R3 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 R4 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R5 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R6 2.02201 0.00912 0.00000 0.01588 0.01588 2.03789 R7 2.02201 0.00906 0.00000 0.01578 0.01578 2.03779 R8 2.91018 0.00530 0.00000 0.01164 0.01164 2.92182 R9 2.02201 0.00906 0.00000 0.01578 0.01578 2.03779 R10 2.02201 0.00912 0.00000 0.01588 0.01588 2.03789 R11 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R12 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R13 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R14 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 R15 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 A1 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A2 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A3 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 A4 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A5 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A6 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A7 1.91063 -0.01304 0.00000 -0.03496 -0.03576 1.87487 A8 1.91063 -0.01306 0.00000 -0.03495 -0.03578 1.87485 A9 1.91063 0.04005 0.00000 0.11581 0.11572 2.02635 A10 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A11 1.91063 -0.00930 0.00000 -0.01859 -0.01848 1.89216 A12 1.91063 -0.00921 0.00000 -0.01808 -0.01799 1.89264 A13 1.91063 -0.00921 0.00000 -0.01808 -0.01799 1.89264 A14 1.91063 -0.00930 0.00000 -0.01859 -0.01848 1.89216 A15 1.91063 0.04005 0.00000 0.11581 0.11572 2.02635 A16 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A17 1.91063 -0.01306 0.00000 -0.03495 -0.03578 1.87485 A18 1.91063 -0.01304 0.00000 -0.03496 -0.03576 1.87487 A19 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A20 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A21 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A22 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A23 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A24 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 D1 0.00000 -0.00001 0.00000 -0.00008 -0.00008 -0.00008 D2 -3.14159 -0.00002 0.00000 -0.00017 -0.00017 3.14142 D3 3.14159 -0.00002 0.00000 -0.00017 -0.00017 3.14142 D4 0.00000 -0.00003 0.00000 -0.00026 -0.00026 -0.00026 D5 2.10295 0.00517 0.00000 0.02672 0.02601 2.12896 D6 -2.08584 -0.00523 0.00000 -0.02740 -0.02669 -2.11253 D7 0.00855 0.00002 0.00000 -0.00002 -0.00003 0.00853 D8 -1.03865 0.00516 0.00000 0.02663 0.02593 -1.01272 D9 1.05575 -0.00524 0.00000 -0.02748 -0.02678 1.02897 D10 -3.13304 0.00001 0.00000 -0.00011 -0.00011 -3.13315 D11 -1.04720 0.00280 0.00000 0.01586 0.01597 -1.03122 D12 1.04720 -0.00295 0.00000 -0.01790 -0.01802 1.02917 D13 3.14159 -0.00009 0.00000 -0.00119 -0.00120 3.14039 D14 -3.14159 -0.00006 0.00000 -0.00086 -0.00085 3.14075 D15 -1.04720 -0.00581 0.00000 -0.03462 -0.03484 -1.08204 D16 1.04720 -0.00295 0.00000 -0.01790 -0.01802 1.02917 D17 1.04720 0.00569 0.00000 0.03290 0.03315 1.08035 D18 -3.14159 -0.00006 0.00000 -0.00086 -0.00085 3.14075 D19 -1.04720 0.00280 0.00000 0.01586 0.01597 -1.03122 D20 0.00855 0.00002 0.00000 -0.00002 -0.00003 0.00853 D21 -3.13304 0.00001 0.00000 -0.00011 -0.00011 -3.13315 D22 -2.08584 -0.00523 0.00000 -0.02740 -0.02669 -2.11253 D23 1.05575 -0.00524 0.00000 -0.02748 -0.02678 1.02897 D24 2.10295 0.00517 0.00000 0.02672 0.02601 2.12896 D25 -1.03865 0.00516 0.00000 0.02663 0.02593 -1.01272 D26 -3.14159 -0.00002 0.00000 -0.00017 -0.00017 3.14142 D27 0.00000 -0.00003 0.00000 -0.00026 -0.00026 -0.00026 D28 0.00000 -0.00001 0.00000 -0.00008 -0.00008 -0.00008 D29 3.14159 -0.00002 0.00000 -0.00017 -0.00017 3.14142 Item Value Threshold Converged? Maximum Force 0.044491 0.000450 NO RMS Force 0.014549 0.000300 NO Maximum Displacement 0.557571 0.001800 NO RMS Displacement 0.173359 0.001200 NO Predicted change in Energy=-2.512099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.381380 0.956120 -1.559075 2 6 0 -3.773895 -0.313253 -1.496371 3 1 0 -4.111645 1.740294 -1.533627 4 1 0 -2.354817 1.232012 -1.634732 5 1 0 -4.827701 -0.497706 -1.421409 6 6 0 -2.871189 -1.566777 -1.519803 7 1 0 -3.065724 -2.121704 -0.615832 8 1 0 -3.169813 -2.163896 -2.366627 9 6 0 -1.349908 -1.307829 -1.616060 10 1 0 -1.154769 -0.753668 -2.520309 11 1 0 -1.051919 -0.709955 -0.769478 12 6 0 -0.447104 -2.561311 -1.637826 13 6 0 -0.840603 -3.831094 -1.591786 14 1 0 0.607662 -2.376460 -1.696537 15 1 0 -0.110159 -4.615193 -1.614188 16 1 0 -1.868134 -4.107387 -1.532504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330154 0.000000 3 H 1.071850 2.081471 0.000000 4 H 1.065679 2.102563 1.831670 0.000000 5 H 2.055336 1.072450 2.352440 3.025324 0.000000 6 C 2.574266 1.544910 3.532087 2.848344 2.231710 7 H 3.234556 2.132452 4.105037 3.576445 2.528020 8 H 3.229768 2.132402 4.101662 3.568204 2.533420 9 C 3.042300 2.622826 4.114005 2.731480 3.576203 10 H 2.967347 2.846442 3.992055 2.483403 3.842333 11 H 2.970801 2.845153 3.993690 2.493480 3.837524 12 C 4.581322 4.017625 5.651861 4.246020 4.847157 13 C 5.419782 4.581322 6.460918 5.284859 5.199755 14 H 5.199755 4.847157 6.264668 4.669173 5.757480 15 H 6.460918 5.651861 7.510699 6.263283 6.264668 16 H 5.284859 4.246020 6.263283 5.362508 4.669173 6 7 8 9 10 6 C 0.000000 7 H 1.078402 0.000000 8 H 1.078350 1.754394 0.000000 9 C 1.546161 2.146362 2.146684 0.000000 10 H 2.146684 3.024947 2.464297 1.078350 0.000000 11 H 2.146362 2.464153 3.024947 1.078402 1.754394 12 C 2.622826 2.845153 2.846442 1.544910 2.132402 13 C 3.042300 2.970801 2.967347 2.574266 3.229768 14 H 3.576203 3.837524 3.842333 2.231710 2.533420 15 H 4.114005 3.993690 3.992055 3.532087 4.101662 16 H 2.731480 2.493480 2.483403 2.848344 3.568204 11 12 13 14 15 11 H 0.000000 12 C 2.132452 0.000000 13 C 3.234556 1.330154 0.000000 14 H 2.528020 1.072450 2.055336 0.000000 15 H 4.105037 2.081471 1.071850 2.352440 0.000000 16 H 3.576445 2.102563 1.065679 3.025324 1.831670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368674 2.684695 -0.005207 2 6 0 -0.694239 1.885036 0.003142 3 1 0 0.234010 3.748051 -0.003681 4 1 0 1.365361 2.307577 -0.013411 5 1 0 -1.659532 2.352254 0.011284 6 6 0 -0.694239 0.340126 0.002307 7 1 0 -1.231962 0.016769 0.879374 8 1 0 -1.232021 0.017749 -0.875020 9 6 0 0.694239 -0.340126 0.002307 10 1 0 1.232021 -0.017749 -0.875020 11 1 0 1.231962 -0.016769 0.879374 12 6 0 0.694239 -1.885036 0.003142 13 6 0 -0.368674 -2.684695 -0.005207 14 1 0 1.659532 -2.352254 0.011284 15 1 0 -0.234010 -3.748051 -0.003681 16 1 0 -1.365361 -2.307577 -0.013411 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3831936 1.6044448 1.4309532 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6494391944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.686061497 A.U. after 12 cycles Convg = 0.5596D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008427766 -0.022492027 0.001226541 2 6 0.019616622 0.011222753 -0.001570169 3 1 0.001708300 0.002881793 -0.000203819 4 1 0.004287480 0.003379859 -0.000374098 5 1 -0.001667891 -0.005791829 0.000248166 6 6 -0.001409097 0.011205943 -0.000112453 7 1 -0.002744317 -0.005351218 0.002487065 8 1 -0.003040383 -0.005479982 -0.001937354 9 6 0.001418418 -0.011202073 0.000270178 10 1 0.002775353 0.005369963 -0.002547232 11 1 0.003002534 0.005458410 0.001882248 12 6 -0.019632577 -0.011229376 0.001300190 13 6 0.008448564 0.022500661 -0.000874611 14 1 0.001668774 0.005792196 -0.000233213 15 1 -0.001712086 -0.002883365 0.000139754 16 1 -0.004291930 -0.003381706 0.000298807 ------------------------------------------------------------------- Cartesian Forces: Max 0.022500661 RMS 0.007588919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017839354 RMS 0.005456532 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-2.51D-02 R= 5.53D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4470D-01 Trust test= 5.53D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01229 0.01229 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03670 Eigenvalues --- 0.03670 0.05255 0.05334 0.09707 0.09720 Eigenvalues --- 0.13088 0.13088 0.15427 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21477 0.22000 Eigenvalues --- 0.22107 0.26128 0.28512 0.28519 0.36460 Eigenvalues --- 0.36872 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48607 Eigenvalues --- 0.50906 0.53930 RFO step: Lambda=-5.44944689D-03 EMin= 2.36823997D-03 Quartic linear search produced a step of -0.09827. Iteration 1 RMS(Cart)= 0.04146934 RMS(Int)= 0.00022192 Iteration 2 RMS(Cart)= 0.00017099 RMS(Int)= 0.00007105 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007105 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R2 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 R3 2.01384 0.00503 0.00080 0.00978 0.01059 2.02443 R4 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R5 2.91946 -0.01784 -0.00091 -0.05278 -0.05369 2.86576 R6 2.03789 0.00533 -0.00156 0.01698 0.01542 2.05330 R7 2.03779 0.00540 -0.00155 0.01710 0.01555 2.05334 R8 2.92182 -0.00646 -0.00114 -0.01694 -0.01808 2.90374 R9 2.03779 0.00540 -0.00155 0.01710 0.01555 2.05334 R10 2.03789 0.00533 -0.00156 0.01698 0.01542 2.05330 R11 2.91946 -0.01784 -0.00091 -0.05278 -0.05369 2.86576 R12 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R13 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R14 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 R15 2.01384 0.00503 0.00080 0.00978 0.01059 2.02443 A1 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A2 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A3 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 A4 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A5 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A6 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98457 A7 1.87487 0.00370 0.00351 0.00475 0.00848 1.88334 A8 1.87485 0.00370 0.00352 0.00447 0.00820 1.88305 A9 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99675 A10 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A11 1.89216 0.00437 0.00182 0.01529 0.01710 1.90926 A12 1.89264 0.00436 0.00177 0.01510 0.01687 1.90951 A13 1.89264 0.00436 0.00177 0.01510 0.01687 1.90951 A14 1.89216 0.00437 0.00182 0.01529 0.01710 1.90926 A15 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99675 A16 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A17 1.87485 0.00370 0.00352 0.00447 0.00820 1.88305 A18 1.87487 0.00370 0.00351 0.00475 0.00848 1.88334 A19 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A20 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98457 A21 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A22 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A23 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A24 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 D1 -0.00008 0.00000 0.00001 -0.00005 -0.00004 -0.00013 D2 3.14142 -0.00001 0.00002 -0.00032 -0.00031 3.14111 D3 3.14142 0.00000 0.00002 -0.00002 0.00000 3.14143 D4 -0.00026 -0.00001 0.00003 -0.00029 -0.00026 -0.00052 D5 2.12896 0.00030 -0.00256 0.00946 0.00698 2.13594 D6 -2.11253 -0.00032 0.00262 -0.01252 -0.00997 -2.12250 D7 0.00853 -0.00002 0.00000 -0.00175 -0.00175 0.00678 D8 -1.01272 0.00029 -0.00255 0.00920 0.00673 -1.00599 D9 1.02897 -0.00032 0.00263 -0.01278 -0.01023 1.01875 D10 -3.13315 -0.00003 0.00001 -0.00202 -0.00200 -3.13516 D11 -1.03122 -0.00017 -0.00157 0.00564 0.00399 -1.02723 D12 1.02917 0.00017 0.00177 -0.00476 -0.00291 1.02627 D13 3.14039 0.00001 0.00012 0.00070 0.00081 3.14120 D14 3.14075 -0.00001 0.00008 0.00019 0.00027 3.14102 D15 -1.08204 0.00034 0.00342 -0.01021 -0.00663 -1.08867 D16 1.02917 0.00017 0.00177 -0.00476 -0.00291 1.02627 D17 1.08035 -0.00036 -0.00326 0.01059 0.00717 1.08752 D18 3.14075 -0.00001 0.00008 0.00019 0.00027 3.14102 D19 -1.03122 -0.00017 -0.00157 0.00564 0.00399 -1.02723 D20 0.00853 -0.00002 0.00000 -0.00175 -0.00175 0.00678 D21 -3.13315 -0.00003 0.00001 -0.00202 -0.00200 -3.13516 D22 -2.11253 -0.00032 0.00262 -0.01252 -0.00997 -2.12250 D23 1.02897 -0.00032 0.00263 -0.01278 -0.01023 1.01875 D24 2.12896 0.00030 -0.00256 0.00946 0.00698 2.13594 D25 -1.01272 0.00029 -0.00255 0.00920 0.00673 -1.00599 D26 3.14142 -0.00001 0.00002 -0.00032 -0.00031 3.14111 D27 -0.00026 -0.00001 0.00003 -0.00029 -0.00026 -0.00052 D28 -0.00008 0.00000 0.00001 -0.00005 -0.00004 -0.00013 D29 3.14142 0.00000 0.00002 -0.00002 0.00000 3.14143 Item Value Threshold Converged? Maximum Force 0.017839 0.000450 NO RMS Force 0.005457 0.000300 NO Maximum Displacement 0.103773 0.001800 NO RMS Displacement 0.041470 0.001200 NO Predicted change in Energy=-3.039518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.349399 0.911631 -1.559022 2 6 0 -3.736556 -0.339955 -1.498605 3 1 0 -4.068750 1.707909 -1.535427 4 1 0 -2.319998 1.198797 -1.633266 5 1 0 -4.788964 -0.552620 -1.424842 6 6 0 -2.863944 -1.580056 -1.520021 7 1 0 -3.066785 -2.146973 -0.615547 8 1 0 -3.170585 -2.189428 -2.365771 9 6 0 -1.357167 -1.294555 -1.616072 10 1 0 -1.153975 -0.728127 -2.520798 11 1 0 -1.050905 -0.684706 -0.770554 12 6 0 -0.484523 -2.534643 -1.636952 13 6 0 -0.872484 -3.786563 -1.590142 14 1 0 0.568633 -2.321667 -1.698065 15 1 0 -0.153061 -4.582810 -1.612507 16 1 0 -1.902634 -4.074040 -1.528574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311491 0.000000 3 H 1.073350 2.074959 0.000000 4 H 1.071281 2.095836 1.823979 0.000000 5 H 2.057762 1.076211 2.375064 3.034254 0.000000 6 C 2.538837 1.516497 3.501787 2.833854 2.184122 7 H 3.213265 2.119835 4.087814 3.575978 2.482503 8 H 3.209266 2.119634 4.084777 3.569332 2.486692 9 C 2.973130 2.566428 4.046477 2.672853 3.516286 10 H 2.904085 2.804511 3.924429 2.420818 3.800667 11 H 2.907413 2.803861 3.926452 2.429497 3.797187 12 C 4.482231 3.925750 5.554839 4.160235 4.743587 13 C 5.311224 4.482231 6.356754 5.191432 5.081784 14 H 5.081784 4.743587 6.145669 4.554345 5.648719 15 H 6.356754 5.554839 7.410244 6.174385 6.145669 16 H 5.191432 4.160235 6.174385 5.290365 4.554345 6 7 8 9 10 6 C 0.000000 7 H 1.086560 0.000000 8 H 1.086580 1.753814 0.000000 9 C 1.536592 2.156493 2.156695 0.000000 10 H 2.156695 3.049909 2.495225 1.086580 0.000000 11 H 2.156493 2.495200 3.049909 1.086560 1.753814 12 C 2.566428 2.803861 2.804511 1.516497 2.119634 13 C 2.973130 2.907413 2.904085 2.538837 3.209266 14 H 3.516286 3.797187 3.800667 2.184122 2.486692 15 H 4.046477 3.926452 3.924429 3.501787 4.084777 16 H 2.672853 2.429497 2.420818 2.833854 3.569332 11 12 13 14 15 11 H 0.000000 12 C 2.119835 0.000000 13 C 3.213265 1.311491 0.000000 14 H 2.482503 1.076211 2.057762 0.000000 15 H 4.087814 2.074959 1.073350 2.375064 0.000000 16 H 3.575978 2.095836 1.071281 3.034254 1.823979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339687 2.633797 -0.004368 2 6 0 -0.699644 1.833951 0.002449 3 1 0 0.209340 3.699203 -0.003752 4 1 0 1.349164 2.275247 -0.010719 5 1 0 -1.685015 2.266656 0.008787 6 6 0 -0.699644 0.317455 0.002180 7 1 0 -1.247487 -0.016801 0.878966 8 1 0 -1.247507 -0.016196 -0.874848 9 6 0 0.699644 -0.317455 0.002180 10 1 0 1.247507 0.016196 -0.874848 11 1 0 1.247487 0.016801 0.878966 12 6 0 0.699644 -1.833951 0.002449 13 6 0 -0.339687 -2.633797 -0.004368 14 1 0 1.685015 -2.266656 0.008787 15 1 0 -0.209340 -3.699203 -0.003752 16 1 0 -1.349164 -2.275247 -0.010719 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4082578 1.6738783 1.4863291 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2399859791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.688876204 A.U. after 10 cycles Convg = 0.6928D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768205 0.004677341 -0.000161797 2 6 -0.002308590 -0.007737333 0.000369586 3 1 0.000999874 0.001008896 -0.000090083 4 1 0.000658678 0.000990099 -0.000070003 5 1 -0.000725162 0.000094512 0.000018947 6 6 0.000505843 0.004995002 -0.000152819 7 1 0.000274236 -0.001200986 -0.000973484 8 1 0.000368341 -0.001159939 0.000986746 9 6 -0.000505888 -0.004995021 0.000152055 10 1 -0.000252974 0.001207830 0.000965376 11 1 -0.000390389 0.001152769 -0.000991951 12 6 0.002313691 0.007739450 -0.000283270 13 6 -0.000768400 -0.004677422 0.000158512 14 1 0.000722621 -0.000095567 -0.000061951 15 1 -0.001000609 -0.001009201 0.000077650 16 1 -0.000659476 -0.000990430 0.000056485 ------------------------------------------------------------------- Cartesian Forces: Max 0.007739450 RMS 0.002254215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007102598 RMS 0.001379502 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= -2.81D-03 DEPred=-3.04D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3442D-01 Trust test= 9.26D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03780 Eigenvalues --- 0.03780 0.05173 0.05226 0.09528 0.09661 Eigenvalues --- 0.12950 0.12950 0.14967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16307 0.22000 0.22016 Eigenvalues --- 0.22796 0.26548 0.28519 0.28556 0.36444 Eigenvalues --- 0.36925 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37304 0.44370 Eigenvalues --- 0.53930 0.61843 RFO step: Lambda=-3.64482030D-04 EMin= 2.36819343D-03 Quartic linear search produced a step of -0.05671. Iteration 1 RMS(Cart)= 0.00906186 RMS(Int)= 0.00005053 Iteration 2 RMS(Cart)= 0.00007481 RMS(Int)= 0.00001666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001666 ClnCor: largest displacement from symmetrization is 3.41D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R2 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 R3 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 R4 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R5 2.86576 -0.00044 0.00304 -0.00654 -0.00350 2.86227 R6 2.05330 -0.00023 -0.00087 0.00098 0.00010 2.05340 R7 2.05334 -0.00022 -0.00088 0.00102 0.00014 2.05348 R8 2.90374 -0.00085 0.00103 -0.00439 -0.00336 2.90038 R9 2.05334 -0.00022 -0.00088 0.00102 0.00014 2.05348 R10 2.05330 -0.00023 -0.00087 0.00098 0.00010 2.05340 R11 2.86576 -0.00044 0.00304 -0.00654 -0.00350 2.86227 R12 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R13 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R14 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 R15 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 A1 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A2 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A3 2.03382 -0.00149 0.00140 -0.01143 -0.01003 2.02378 A4 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A5 2.22670 -0.00160 -0.00062 -0.00449 -0.00511 2.22159 A6 1.98457 0.00104 0.00210 0.00031 0.00241 1.98698 A7 1.88334 0.00041 -0.00048 0.00733 0.00684 1.89019 A8 1.88305 0.00042 -0.00047 0.00734 0.00687 1.88992 A9 1.99675 0.00062 0.00168 0.00437 0.00602 2.00277 A10 1.87825 -0.00066 0.00124 -0.01741 -0.01620 1.86205 A11 1.90926 -0.00042 -0.00097 -0.00145 -0.00247 1.90679 A12 1.90951 -0.00043 -0.00096 -0.00152 -0.00253 1.90699 A13 1.90951 -0.00043 -0.00096 -0.00152 -0.00253 1.90699 A14 1.90926 -0.00042 -0.00097 -0.00145 -0.00247 1.90679 A15 1.99675 0.00062 0.00168 0.00437 0.00602 2.00277 A16 1.87825 -0.00066 0.00124 -0.01741 -0.01620 1.86205 A17 1.88305 0.00042 -0.00047 0.00734 0.00687 1.88992 A18 1.88334 0.00041 -0.00048 0.00733 0.00684 1.89019 A19 2.22670 -0.00160 -0.00062 -0.00449 -0.00511 2.22159 A20 1.98457 0.00104 0.00210 0.00031 0.00241 1.98698 A21 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A22 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A23 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A24 2.03382 -0.00149 0.00140 -0.01143 -0.01003 2.02378 D1 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D2 3.14111 0.00000 0.00002 0.00005 0.00007 3.14118 D3 3.14143 0.00000 0.00000 -0.00005 -0.00005 3.14138 D4 -0.00052 0.00000 0.00001 -0.00005 -0.00003 -0.00055 D5 2.13594 0.00016 -0.00040 0.00006 -0.00031 2.13563 D6 -2.12250 -0.00019 0.00057 -0.01275 -0.01220 -2.13470 D7 0.00678 -0.00002 0.00010 -0.00639 -0.00629 0.00049 D8 -1.00599 0.00016 -0.00038 0.00006 -0.00030 -1.00629 D9 1.01875 -0.00019 0.00058 -0.01275 -0.01219 1.00656 D10 -3.13516 -0.00002 0.00011 -0.00638 -0.00627 -3.14143 D11 -1.02723 0.00064 -0.00023 0.00847 0.00824 -1.01900 D12 1.02627 -0.00065 0.00016 -0.01432 -0.01414 1.01212 D13 3.14120 -0.00001 -0.00005 -0.00290 -0.00295 3.13826 D14 3.14102 -0.00001 -0.00002 -0.00294 -0.00296 3.13806 D15 -1.08867 -0.00130 0.00038 -0.02573 -0.02533 -1.11401 D16 1.02627 -0.00065 0.00016 -0.01432 -0.01414 1.01212 D17 1.08752 0.00129 -0.00041 0.01985 0.01942 1.10694 D18 3.14102 -0.00001 -0.00002 -0.00294 -0.00296 3.13806 D19 -1.02723 0.00064 -0.00023 0.00847 0.00824 -1.01900 D20 0.00678 -0.00002 0.00010 -0.00639 -0.00629 0.00049 D21 -3.13516 -0.00002 0.00011 -0.00638 -0.00627 -3.14143 D22 -2.12250 -0.00019 0.00057 -0.01275 -0.01220 -2.13470 D23 1.01875 -0.00019 0.00058 -0.01275 -0.01219 1.00656 D24 2.13594 0.00016 -0.00040 0.00006 -0.00031 2.13563 D25 -1.00599 0.00016 -0.00038 0.00006 -0.00030 -1.00629 D26 3.14111 0.00000 0.00002 0.00005 0.00007 3.14118 D27 -0.00052 0.00000 0.00001 -0.00005 -0.00003 -0.00055 D28 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D29 3.14143 0.00000 0.00000 -0.00005 -0.00005 3.14138 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.023838 0.001800 NO RMS Displacement 0.009090 0.001200 NO Predicted change in Energy=-1.915039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.349213 0.913410 -1.553058 2 6 0 -3.739950 -0.343295 -1.500567 3 1 0 -4.060887 1.716781 -1.529496 4 1 0 -2.318181 1.201438 -1.620894 5 1 0 -4.793442 -0.557986 -1.432909 6 6 0 -2.863615 -1.578457 -1.524355 7 1 0 -3.063404 -2.155894 -0.625811 8 1 0 -3.167013 -2.195574 -2.365742 9 6 0 -1.357999 -1.296363 -1.620254 10 1 0 -1.157536 -0.721976 -2.520649 11 1 0 -1.055496 -0.676287 -0.780773 12 6 0 -0.481393 -2.531412 -1.639460 13 6 0 -0.871961 -3.788048 -1.584118 14 1 0 0.572114 -2.316715 -1.706855 15 1 0 -0.160145 -4.591360 -1.605265 16 1 0 -1.902974 -4.076067 -1.515960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317095 0.000000 3 H 1.073517 2.085127 0.000000 4 H 1.072655 2.102880 1.819603 0.000000 5 H 2.065245 1.077272 2.391763 3.042667 0.000000 6 C 2.538904 1.514646 3.506007 2.834543 2.184938 7 H 3.219022 2.123306 4.099907 3.580115 2.489528 8 H 3.218608 2.123139 4.099371 3.579805 2.489406 9 C 2.975323 2.568337 4.048812 2.675997 3.518887 10 H 2.900719 2.802290 3.919103 2.419954 3.798668 11 H 2.895634 2.799157 3.914043 2.413716 3.796250 12 C 4.483153 3.927510 5.556259 4.160325 4.746666 13 C 5.314268 4.483153 6.362026 5.194985 5.082733 14 H 5.082733 4.746666 6.145344 4.553965 5.653085 15 H 6.362026 5.556259 7.417154 6.181737 6.145344 16 H 5.194985 4.160325 6.181737 5.294853 4.553965 6 7 8 9 10 6 C 0.000000 7 H 1.086614 0.000000 8 H 1.086654 1.743465 0.000000 9 C 1.534814 2.153165 2.153339 0.000000 10 H 2.153339 3.046123 2.496695 1.086654 0.000000 11 H 2.153165 2.498988 3.046123 1.086614 1.743465 12 C 2.568337 2.799157 2.802290 1.514646 2.123139 13 C 2.975323 2.895634 2.900719 2.538904 3.218608 14 H 3.518887 3.796250 3.798668 2.184938 2.489406 15 H 4.048812 3.914043 3.919103 3.506007 4.099371 16 H 2.675997 2.413716 2.419954 2.834543 3.579805 11 12 13 14 15 11 H 0.000000 12 C 2.123306 0.000000 13 C 3.219022 1.317095 0.000000 14 H 2.489528 1.077272 2.065245 0.000000 15 H 4.099907 2.085127 1.073517 2.391763 0.000000 16 H 3.580115 2.102880 1.072655 3.042667 1.819603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350971 2.633853 -0.001747 2 6 0 0.696913 1.835932 -0.000318 3 1 0 -0.235212 3.701110 -0.002956 4 1 0 -1.360439 2.271139 -0.001908 5 1 0 1.682228 2.271443 -0.000450 6 6 0 0.696913 0.321288 0.001977 7 1 0 1.249314 -0.021215 -0.868812 8 1 0 1.248213 -0.018312 0.874650 9 6 0 -0.696913 -0.321288 0.001977 10 1 0 -1.248213 0.018312 0.874650 11 1 0 -1.249314 0.021215 -0.868812 12 6 0 -0.696913 -1.835932 -0.000318 13 6 0 0.350971 -2.633853 -0.001747 14 1 0 -1.682228 -2.271443 -0.000450 15 1 0 0.235212 -3.701110 -0.002956 16 1 0 1.360439 -2.271139 -0.001908 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3684587 1.6731688 1.4847662 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0787826075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689061015 A.U. after 12 cycles Convg = 0.5820D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198140 -0.000876443 0.000046553 2 6 -0.000352570 -0.000153017 -0.000001405 3 1 0.000068136 -0.000063499 0.000007578 4 1 -0.000050724 -0.000136102 -0.000014142 5 1 0.000192280 0.000575070 -0.000030058 6 6 0.000325544 0.000755790 -0.000041334 7 1 -0.000029264 0.000019990 0.000084263 8 1 0.000004159 -0.000018622 -0.000051588 9 6 -0.000325962 -0.000755963 0.000034256 10 1 -0.000010256 0.000016091 -0.000051588 11 1 0.000039037 -0.000015933 0.000081108 12 6 0.000349510 0.000151746 -0.000050373 13 6 0.000199710 0.000877094 -0.000019978 14 1 -0.000192820 -0.000575294 0.000020922 15 1 -0.000066954 0.000063990 0.000012434 16 1 0.000048313 0.000135102 -0.000026648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877094 RMS 0.000291990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001081916 RMS 0.000293453 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= -1.85D-04 DEPred=-1.92D-04 R= 9.65D-01 SS= 1.41D+00 RLast= 6.21D-02 DXNew= 8.4853D-01 1.8632D-01 Trust test= 9.65D-01 RLast= 6.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03709 Eigenvalues --- 0.03709 0.04934 0.05218 0.09592 0.09725 Eigenvalues --- 0.13006 0.13007 0.14834 0.16000 0.16000 Eigenvalues --- 0.16000 0.16112 0.16607 0.21987 0.22000 Eigenvalues --- 0.22237 0.26665 0.28519 0.28574 0.36645 Eigenvalues --- 0.36914 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37433 0.43866 Eigenvalues --- 0.53930 0.68491 RFO step: Lambda=-1.99311954D-05 EMin= 2.36479917D-03 Quartic linear search produced a step of -0.03260. Iteration 1 RMS(Cart)= 0.00556132 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 4.27D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48895 -0.00108 -0.00035 -0.00117 -0.00151 2.48744 R2 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 R3 2.02702 -0.00008 -0.00008 -0.00005 -0.00013 2.02689 R4 2.03575 -0.00030 -0.00007 -0.00061 -0.00067 2.03507 R5 2.86227 -0.00034 0.00011 -0.00131 -0.00120 2.86107 R6 2.05340 0.00006 0.00000 0.00022 0.00021 2.05362 R7 2.05348 0.00005 0.00000 0.00018 0.00018 2.05365 R8 2.90038 0.00002 0.00011 -0.00014 -0.00003 2.90035 R9 2.05348 0.00005 0.00000 0.00018 0.00018 2.05365 R10 2.05340 0.00006 0.00000 0.00022 0.00021 2.05362 R11 2.86227 -0.00034 0.00011 -0.00131 -0.00120 2.86107 R12 2.48895 -0.00108 -0.00035 -0.00117 -0.00151 2.48744 R13 2.03575 -0.00030 -0.00007 -0.00061 -0.00067 2.03507 R14 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 R15 2.02702 -0.00008 -0.00008 -0.00005 -0.00013 2.02689 A1 2.11355 0.00009 -0.00028 0.00122 0.00094 2.11449 A2 2.14585 -0.00016 -0.00005 -0.00068 -0.00072 2.14513 A3 2.02378 0.00007 0.00033 -0.00054 -0.00021 2.02357 A4 2.07461 -0.00015 -0.00009 -0.00155 -0.00164 2.07298 A5 2.22159 -0.00077 0.00017 -0.00326 -0.00309 2.21850 A6 1.98698 0.00092 -0.00008 0.00481 0.00473 1.99171 A7 1.89019 -0.00006 -0.00022 0.00008 -0.00014 1.89005 A8 1.88992 -0.00004 -0.00022 0.00018 -0.00004 1.88988 A9 2.00277 0.00013 -0.00020 0.00162 0.00143 2.00420 A10 1.86205 0.00004 0.00053 -0.00127 -0.00074 1.86131 A11 1.90679 -0.00002 0.00008 -0.00029 -0.00021 1.90658 A12 1.90699 -0.00005 0.00008 -0.00053 -0.00045 1.90654 A13 1.90699 -0.00005 0.00008 -0.00053 -0.00045 1.90654 A14 1.90679 -0.00002 0.00008 -0.00029 -0.00021 1.90658 A15 2.00277 0.00013 -0.00020 0.00162 0.00143 2.00420 A16 1.86205 0.00004 0.00053 -0.00127 -0.00074 1.86131 A17 1.88992 -0.00004 -0.00022 0.00018 -0.00004 1.88988 A18 1.89019 -0.00006 -0.00022 0.00008 -0.00014 1.89005 A19 2.22159 -0.00077 0.00017 -0.00326 -0.00309 2.21850 A20 1.98698 0.00092 -0.00008 0.00481 0.00473 1.99171 A21 2.07461 -0.00015 -0.00009 -0.00155 -0.00164 2.07298 A22 2.11355 0.00009 -0.00028 0.00122 0.00094 2.11449 A23 2.14585 -0.00016 -0.00005 -0.00068 -0.00072 2.14513 A24 2.02378 0.00007 0.00033 -0.00054 -0.00021 2.02357 D1 -0.00008 0.00001 0.00000 0.00023 0.00022 0.00015 D2 3.14118 0.00001 0.00000 0.00041 0.00041 3.14158 D3 3.14138 0.00002 0.00000 0.00052 0.00052 -3.14129 D4 -0.00055 0.00002 0.00000 0.00070 0.00070 0.00015 D5 2.13563 0.00001 0.00001 0.00162 0.00163 2.13726 D6 -2.13470 0.00000 0.00040 0.00027 0.00066 -2.13404 D7 0.00049 0.00000 0.00020 0.00082 0.00103 0.00152 D8 -1.00629 0.00001 0.00001 0.00180 0.00181 -1.00449 D9 1.00656 0.00000 0.00040 0.00044 0.00084 1.00740 D10 -3.14143 0.00000 0.00020 0.00100 0.00120 -3.14023 D11 -1.01900 0.00001 -0.00027 0.00724 0.00697 -1.01203 D12 1.01212 0.00002 0.00046 0.00525 0.00571 1.01783 D13 3.13826 0.00001 0.00010 0.00627 0.00637 -3.13856 D14 3.13806 0.00002 0.00010 0.00621 0.00631 -3.13882 D15 -1.11401 0.00002 0.00083 0.00422 0.00505 -1.10896 D16 1.01212 0.00002 0.00046 0.00525 0.00571 1.01783 D17 1.10694 0.00001 -0.00063 0.00820 0.00757 1.11451 D18 3.13806 0.00002 0.00010 0.00621 0.00631 -3.13882 D19 -1.01900 0.00001 -0.00027 0.00724 0.00697 -1.01203 D20 0.00049 0.00000 0.00020 0.00082 0.00103 0.00152 D21 -3.14143 0.00000 0.00020 0.00100 0.00120 -3.14023 D22 -2.13470 0.00000 0.00040 0.00027 0.00066 -2.13404 D23 1.00656 0.00000 0.00040 0.00044 0.00084 1.00740 D24 2.13563 0.00001 0.00001 0.00162 0.00163 2.13726 D25 -1.00629 0.00001 0.00001 0.00180 0.00181 -1.00449 D26 3.14118 0.00001 0.00000 0.00041 0.00041 3.14158 D27 -0.00055 0.00002 0.00000 0.00070 0.00070 0.00015 D28 -0.00008 0.00001 0.00000 0.00023 0.00022 0.00015 D29 3.14138 0.00002 0.00000 0.00052 0.00052 -3.14129 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.013593 0.001800 NO RMS Displacement 0.005564 0.001200 NO Predicted change in Energy=-1.017458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.349096 0.910067 -1.557642 2 6 0 -3.741361 -0.345113 -1.500310 3 1 0 -4.058779 1.715119 -1.536689 4 1 0 -2.317568 1.195591 -1.627410 5 1 0 -4.795131 -0.556249 -1.431490 6 6 0 -2.863337 -1.578370 -1.519860 7 1 0 -3.063235 -2.153677 -0.619839 8 1 0 -3.165550 -2.198743 -2.359397 9 6 0 -1.357745 -1.296229 -1.615759 10 1 0 -1.158252 -0.718497 -2.514339 11 1 0 -1.054954 -0.678209 -0.774722 12 6 0 -0.479967 -2.529588 -1.639461 13 6 0 -0.872627 -3.784932 -1.588814 14 1 0 0.573963 -2.318385 -1.705562 15 1 0 -0.163090 -4.590045 -1.612233 16 1 0 -1.904367 -4.070544 -1.522636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316296 0.000000 3 H 1.073405 2.084858 0.000000 4 H 1.072586 2.101692 1.819328 0.000000 5 H 2.063253 1.076915 2.390062 3.040665 0.000000 6 C 2.535687 1.514012 3.503774 2.829186 2.187320 7 H 3.216787 2.122732 4.098696 3.576146 2.491990 8 H 3.215774 2.122624 4.097929 3.574407 2.492856 9 C 2.972641 2.568963 4.045992 2.670312 3.520958 10 H 2.892626 2.800021 3.910415 2.407154 3.798127 11 H 2.898045 2.802536 3.915555 2.415036 3.799360 12 C 4.479935 3.927847 5.553017 4.153780 4.749522 13 C 5.308190 4.479935 6.356480 5.186035 5.082831 14 H 5.082831 4.749522 6.144915 4.551384 5.657509 15 H 6.356480 5.553017 7.411962 6.173782 6.144915 16 H 5.186035 4.153780 6.173782 5.283360 4.551384 6 7 8 9 10 6 C 0.000000 7 H 1.086727 0.000000 8 H 1.086747 1.743147 0.000000 9 C 1.534799 2.153084 2.153064 0.000000 10 H 2.153064 3.045954 2.498875 1.086747 0.000000 11 H 2.153084 2.496836 3.045954 1.086727 1.743147 12 C 2.568963 2.802536 2.800021 1.514012 2.122624 13 C 2.972641 2.898045 2.892626 2.535687 3.215774 14 H 3.520958 3.799360 3.798127 2.187320 2.492856 15 H 4.045992 3.915555 3.910415 3.503774 4.097929 16 H 2.670312 2.415036 2.407154 2.829186 3.574407 11 12 13 14 15 11 H 0.000000 12 C 2.122732 0.000000 13 C 3.216787 1.316296 0.000000 14 H 2.491990 1.076915 2.063253 0.000000 15 H 4.098696 2.084858 1.073405 2.390062 0.000000 16 H 3.576146 2.101692 1.072586 3.040665 1.819328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353260 2.630480 -0.002899 2 6 0 -0.696447 1.836289 0.000450 3 1 0 0.241814 3.698084 -0.004135 4 1 0 1.361270 2.263939 -0.004698 5 1 0 -1.679363 2.276311 0.001812 6 6 0 -0.696447 0.322279 0.002531 7 1 0 -1.248294 -0.017598 0.874840 8 1 0 -1.249280 -0.019828 -0.868306 9 6 0 0.696447 -0.322279 0.002531 10 1 0 1.249280 0.019828 -0.868306 11 1 0 1.248294 0.017598 0.874840 12 6 0 0.696447 -1.836289 0.000450 13 6 0 -0.353260 -2.630480 -0.002899 14 1 0 1.679363 -2.276311 0.001812 15 1 0 -0.241814 -3.698084 -0.004135 16 1 0 -1.361270 -2.263939 -0.004698 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654194 1.6757219 1.4867169 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1754164963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689069946 A.U. after 13 cycles Convg = 0.7545D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148183 0.000276769 -0.000020616 2 6 -0.000110257 -0.000202633 0.000024219 3 1 -0.000018063 -0.000013669 -0.000004256 4 1 -0.000034536 -0.000025086 0.000023111 5 1 0.000093776 0.000017904 0.000003217 6 6 -0.000004982 -0.000259079 -0.000025620 7 1 0.000022672 -0.000001376 0.000042663 8 1 0.000002117 0.000026385 -0.000044128 9 6 0.000001184 0.000257503 -0.000038657 10 1 -0.000007221 -0.000028504 -0.000042230 11 1 -0.000017496 0.000003525 0.000044916 12 6 0.000111756 0.000203255 0.000001141 13 6 -0.000148780 -0.000277017 0.000010520 14 1 -0.000092693 -0.000017454 0.000015104 15 1 0.000017397 0.000013393 -0.000007016 16 1 0.000036944 0.000026086 0.000017631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277017 RMS 0.000099496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000255524 RMS 0.000064564 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= -8.93D-06 DEPred=-1.02D-05 R= 8.78D-01 SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.4853D-01 6.5227D-02 Trust test= 8.78D-01 RLast= 2.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00260 0.01262 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02692 0.03700 Eigenvalues --- 0.03700 0.05202 0.05216 0.09606 0.09717 Eigenvalues --- 0.13012 0.13016 0.14832 0.15719 0.16000 Eigenvalues --- 0.16000 0.16000 0.16161 0.21987 0.22000 Eigenvalues --- 0.22967 0.26592 0.28519 0.28638 0.36339 Eigenvalues --- 0.36906 0.37097 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37248 0.42230 Eigenvalues --- 0.53930 0.71675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.91189299D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89050 0.10950 Iteration 1 RMS(Cart)= 0.00568774 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.34D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48744 0.00026 0.00017 0.00010 0.00027 2.48771 R2 2.02844 0.00000 0.00002 -0.00004 -0.00001 2.02843 R3 2.02689 -0.00004 0.00001 -0.00017 -0.00015 2.02674 R4 2.03507 -0.00010 0.00007 -0.00037 -0.00029 2.03478 R5 2.86107 0.00000 0.00013 -0.00009 0.00005 2.86111 R6 2.05362 0.00003 -0.00002 0.00010 0.00008 2.05370 R7 2.05365 0.00002 -0.00002 0.00006 0.00004 2.05370 R8 2.90035 -0.00006 0.00000 -0.00013 -0.00013 2.90022 R9 2.05365 0.00002 -0.00002 0.00006 0.00004 2.05370 R10 2.05362 0.00003 -0.00002 0.00010 0.00008 2.05370 R11 2.86107 0.00000 0.00013 -0.00009 0.00005 2.86111 R12 2.48744 0.00026 0.00017 0.00010 0.00027 2.48771 R13 2.03507 -0.00010 0.00007 -0.00037 -0.00029 2.03478 R14 2.02844 0.00000 0.00002 -0.00004 -0.00001 2.02843 R15 2.02689 -0.00004 0.00001 -0.00017 -0.00015 2.02674 A1 2.11449 -0.00002 -0.00010 -0.00002 -0.00012 2.11436 A2 2.14513 -0.00001 0.00008 -0.00011 -0.00003 2.14509 A3 2.02357 0.00003 0.00002 0.00013 0.00016 2.02373 A4 2.07298 0.00001 0.00018 -0.00039 -0.00021 2.07276 A5 2.21850 -0.00002 0.00034 -0.00046 -0.00012 2.21838 A6 1.99171 0.00001 -0.00052 0.00085 0.00033 1.99204 A7 1.89005 0.00006 0.00002 -0.00006 -0.00004 1.89000 A8 1.88988 0.00007 0.00000 0.00017 0.00018 1.89006 A9 2.00420 -0.00020 -0.00016 -0.00044 -0.00059 2.00361 A10 1.86131 0.00000 0.00008 0.00042 0.00050 1.86180 A11 1.90658 0.00004 0.00002 -0.00007 -0.00005 1.90653 A12 1.90654 0.00004 0.00005 0.00004 0.00009 1.90663 A13 1.90654 0.00004 0.00005 0.00004 0.00009 1.90663 A14 1.90658 0.00004 0.00002 -0.00007 -0.00005 1.90653 A15 2.00420 -0.00020 -0.00016 -0.00044 -0.00059 2.00361 A16 1.86131 0.00000 0.00008 0.00042 0.00050 1.86180 A17 1.88988 0.00007 0.00000 0.00017 0.00018 1.89006 A18 1.89005 0.00006 0.00002 -0.00006 -0.00004 1.89000 A19 2.21850 -0.00002 0.00034 -0.00046 -0.00012 2.21838 A20 1.99171 0.00001 -0.00052 0.00085 0.00033 1.99204 A21 2.07298 0.00001 0.00018 -0.00039 -0.00021 2.07276 A22 2.11449 -0.00002 -0.00010 -0.00002 -0.00012 2.11436 A23 2.14513 -0.00001 0.00008 -0.00011 -0.00003 2.14509 A24 2.02357 0.00003 0.00002 0.00013 0.00016 2.02373 D1 0.00015 -0.00001 -0.00002 -0.00034 -0.00037 -0.00022 D2 3.14158 0.00000 -0.00004 0.00013 0.00009 -3.14151 D3 -3.14129 -0.00002 -0.00006 -0.00069 -0.00075 3.14115 D4 0.00015 -0.00001 -0.00008 -0.00022 -0.00030 -0.00015 D5 2.13726 -0.00005 -0.00018 -0.00301 -0.00319 2.13407 D6 -2.13404 0.00002 -0.00007 -0.00246 -0.00253 -2.13657 D7 0.00152 -0.00001 -0.00011 -0.00257 -0.00268 -0.00117 D8 -1.00449 -0.00004 -0.00020 -0.00255 -0.00275 -1.00724 D9 1.00740 0.00003 -0.00009 -0.00200 -0.00210 1.00531 D10 -3.14023 0.00000 -0.00013 -0.00212 -0.00225 3.14071 D11 -1.01203 -0.00004 -0.00076 -0.00544 -0.00620 -1.01823 D12 1.01783 0.00000 -0.00062 -0.00496 -0.00558 1.01225 D13 -3.13856 -0.00003 -0.00070 -0.00539 -0.00609 3.13853 D14 -3.13882 -0.00001 -0.00069 -0.00500 -0.00569 3.13868 D15 -1.10896 0.00004 -0.00055 -0.00452 -0.00507 -1.11403 D16 1.01783 0.00000 -0.00062 -0.00496 -0.00558 1.01225 D17 1.11451 -0.00006 -0.00083 -0.00548 -0.00631 1.10820 D18 -3.13882 -0.00001 -0.00069 -0.00500 -0.00569 3.13868 D19 -1.01203 -0.00004 -0.00076 -0.00544 -0.00620 -1.01823 D20 0.00152 -0.00001 -0.00011 -0.00257 -0.00268 -0.00117 D21 -3.14023 0.00000 -0.00013 -0.00212 -0.00225 3.14071 D22 -2.13404 0.00002 -0.00007 -0.00246 -0.00253 -2.13657 D23 1.00740 0.00003 -0.00009 -0.00200 -0.00210 1.00531 D24 2.13726 -0.00005 -0.00018 -0.00301 -0.00319 2.13407 D25 -1.00449 -0.00004 -0.00020 -0.00255 -0.00275 -1.00724 D26 3.14158 0.00000 -0.00004 0.00013 0.00009 -3.14151 D27 0.00015 -0.00001 -0.00008 -0.00022 -0.00030 -0.00015 D28 0.00015 -0.00001 -0.00002 -0.00034 -0.00037 -0.00022 D29 -3.14129 -0.00002 -0.00006 -0.00069 -0.00075 3.14115 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016453 0.001800 NO RMS Displacement 0.005688 0.001200 NO Predicted change in Energy=-9.179096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348423 0.909896 -1.552196 2 6 0 -3.741285 -0.345519 -1.501191 3 1 0 -4.057932 1.715019 -1.528661 4 1 0 -2.316731 1.195296 -1.618717 5 1 0 -4.795112 -0.556305 -1.434629 6 6 0 -2.863522 -1.578918 -1.524914 7 1 0 -3.062707 -2.156598 -0.626205 8 1 0 -3.166103 -2.196787 -2.366195 9 6 0 -1.358159 -1.295929 -1.620821 10 1 0 -1.158497 -0.720785 -2.521051 11 1 0 -1.056237 -0.675602 -0.781116 12 6 0 -0.480147 -2.529225 -1.640345 13 6 0 -0.872655 -3.784493 -1.583342 14 1 0 0.573575 -2.318483 -1.708676 15 1 0 -0.162986 -4.589551 -1.604175 16 1 0 -1.904176 -4.069823 -1.513930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316438 0.000000 3 H 1.073397 2.084908 0.000000 4 H 1.072505 2.101732 1.819342 0.000000 5 H 2.063123 1.076760 2.389809 3.040455 0.000000 6 C 2.535758 1.514036 3.503806 2.829142 2.187448 7 H 3.215972 2.122751 4.098087 3.574458 2.493133 8 H 3.216723 2.122794 4.098664 3.575805 2.492522 9 C 2.971788 2.568439 4.045130 2.669282 3.520562 10 H 2.897167 2.802094 3.914678 2.413934 3.798991 11 H 2.891795 2.799454 3.909484 2.406383 3.797432 12 C 4.479099 3.927207 5.552173 4.152778 4.749068 13 C 5.307324 4.479099 6.355597 5.185066 5.082222 14 H 5.082222 4.749068 6.144298 4.550671 5.657134 15 H 6.355597 5.552173 7.411067 6.172785 6.144298 16 H 5.185066 4.152778 6.172785 5.282296 4.550671 6 7 8 9 10 6 C 0.000000 7 H 1.086769 0.000000 8 H 1.086770 1.743522 0.000000 9 C 1.534730 2.153019 2.153088 0.000000 10 H 2.153088 3.045983 2.496606 1.086770 0.000000 11 H 2.153019 2.498653 3.045983 1.086769 1.743522 12 C 2.568439 2.799454 2.802094 1.514036 2.122794 13 C 2.971788 2.891795 2.897167 2.535758 3.216723 14 H 3.520562 3.797432 3.798991 2.187448 2.492522 15 H 4.045130 3.909484 3.914678 3.503806 4.098664 16 H 2.669282 2.406383 2.413934 2.829142 3.575805 11 12 13 14 15 11 H 0.000000 12 C 2.122751 0.000000 13 C 3.215972 1.316438 0.000000 14 H 2.493133 1.076760 2.063123 0.000000 15 H 4.098087 2.084908 1.073397 2.389809 0.000000 16 H 3.574458 2.101732 1.072505 3.040455 1.819342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353310 2.630037 -0.002676 2 6 0 0.696607 1.835886 0.000329 3 1 0 -0.241863 3.697632 -0.004030 4 1 0 -1.361188 2.263367 -0.004125 5 1 0 1.679235 2.276173 0.001216 6 6 0 0.696607 0.321852 0.002433 7 1 0 1.249160 -0.020402 -0.868551 8 1 0 1.248173 -0.018038 0.874969 9 6 0 -0.696607 -0.321852 0.002433 10 1 0 -1.248173 0.018038 0.874969 11 1 0 -1.249160 0.020402 -0.868551 12 6 0 -0.696607 -1.835886 0.000329 13 6 0 0.353310 -2.630037 -0.002676 14 1 0 -1.679235 -2.276173 0.001216 15 1 0 0.241863 -3.697632 -0.004030 16 1 0 1.361188 -2.263367 -0.004125 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3626831 1.6763358 1.4871642 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1875496848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689070337 A.U. after 13 cycles Convg = 0.7623D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042699 0.000078027 0.000003275 2 6 -0.000002136 -0.000006631 0.000008876 3 1 -0.000012764 -0.000003395 0.000004411 4 1 0.000008047 0.000002694 -0.000024242 5 1 -0.000013490 -0.000030553 -0.000016271 6 6 -0.000040334 -0.000110147 0.000015658 7 1 -0.000007005 0.000024831 -0.000003082 8 1 0.000019657 -0.000005991 0.000012944 9 6 0.000041579 0.000110664 0.000005400 10 1 -0.000018014 0.000006673 0.000014860 11 1 0.000006666 -0.000024972 -0.000002668 12 6 0.000003147 0.000007050 0.000008229 13 6 -0.000041791 -0.000077650 0.000012088 14 1 0.000011393 0.000029682 -0.000019219 15 1 0.000013184 0.000003570 0.000002706 16 1 -0.000010837 -0.000003852 -0.000022965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110664 RMS 0.000032630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085717 RMS 0.000022649 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= -3.91D-07 DEPred=-9.18D-07 R= 4.26D-01 Trust test= 4.26D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00486 0.01262 0.01310 Eigenvalues --- 0.02681 0.02681 0.02681 0.02835 0.03704 Eigenvalues --- 0.03748 0.05016 0.05217 0.09599 0.09642 Eigenvalues --- 0.12983 0.13012 0.14981 0.15089 0.16000 Eigenvalues --- 0.16000 0.16000 0.16218 0.21988 0.22000 Eigenvalues --- 0.23281 0.25979 0.28519 0.28631 0.33636 Eigenvalues --- 0.36783 0.37011 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.39982 Eigenvalues --- 0.53930 0.69988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.00091929D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59924 0.35986 0.04089 Iteration 1 RMS(Cart)= 0.00292211 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.23D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48771 0.00009 -0.00005 0.00020 0.00015 2.48786 R2 2.02843 0.00001 0.00001 -0.00001 0.00001 2.02844 R3 2.02674 0.00001 0.00007 -0.00008 -0.00002 2.02673 R4 2.03478 0.00002 0.00015 -0.00016 -0.00002 2.03476 R5 2.86111 0.00002 0.00003 0.00005 0.00008 2.86120 R6 2.05370 -0.00001 -0.00004 0.00003 -0.00002 2.05368 R7 2.05370 -0.00001 -0.00003 0.00001 -0.00002 2.05368 R8 2.90022 0.00001 0.00005 -0.00003 0.00002 2.90024 R9 2.05370 -0.00001 -0.00003 0.00001 -0.00002 2.05368 R10 2.05370 -0.00001 -0.00004 0.00003 -0.00002 2.05368 R11 2.86111 0.00002 0.00003 0.00005 0.00008 2.86120 R12 2.48771 0.00009 -0.00005 0.00020 0.00015 2.48786 R13 2.03478 0.00002 0.00015 -0.00016 -0.00002 2.03476 R14 2.02843 0.00001 0.00001 -0.00001 0.00001 2.02844 R15 2.02674 0.00001 0.00007 -0.00008 -0.00002 2.02673 A1 2.11436 -0.00002 0.00001 -0.00012 -0.00011 2.11425 A2 2.14509 0.00001 0.00004 0.00000 0.00004 2.14513 A3 2.02373 0.00001 -0.00005 0.00012 0.00007 2.02380 A4 2.07276 0.00002 0.00015 -0.00010 0.00005 2.07282 A5 2.21838 0.00001 0.00018 -0.00010 0.00007 2.21845 A6 1.99204 -0.00003 -0.00033 0.00020 -0.00012 1.99192 A7 1.89000 0.00002 0.00002 0.00003 0.00006 1.89006 A8 1.89006 0.00002 -0.00007 0.00009 0.00002 1.89008 A9 2.00361 -0.00005 0.00018 -0.00043 -0.00025 2.00336 A10 1.86180 0.00000 -0.00017 0.00032 0.00015 1.86196 A11 1.90653 0.00002 0.00003 0.00005 0.00007 1.90661 A12 1.90663 0.00001 -0.00002 -0.00001 -0.00002 1.90660 A13 1.90663 0.00001 -0.00002 -0.00001 -0.00002 1.90660 A14 1.90653 0.00002 0.00003 0.00005 0.00007 1.90661 A15 2.00361 -0.00005 0.00018 -0.00043 -0.00025 2.00336 A16 1.86180 0.00000 -0.00017 0.00032 0.00015 1.86196 A17 1.89006 0.00002 -0.00007 0.00009 0.00002 1.89008 A18 1.89000 0.00002 0.00002 0.00003 0.00006 1.89006 A19 2.21838 0.00001 0.00018 -0.00010 0.00007 2.21845 A20 1.99204 -0.00003 -0.00033 0.00020 -0.00012 1.99192 A21 2.07276 0.00002 0.00015 -0.00010 0.00005 2.07282 A22 2.11436 -0.00002 0.00001 -0.00012 -0.00011 2.11425 A23 2.14509 0.00001 0.00004 0.00000 0.00004 2.14513 A24 2.02373 0.00001 -0.00005 0.00012 0.00007 2.02380 D1 -0.00022 0.00001 0.00014 0.00013 0.00026 0.00004 D2 -3.14151 0.00000 -0.00005 -0.00013 -0.00018 3.14149 D3 3.14115 0.00003 0.00028 0.00029 0.00057 -3.14147 D4 -0.00015 0.00001 0.00009 0.00003 0.00012 -0.00002 D5 2.13407 0.00001 0.00121 0.00005 0.00126 2.13533 D6 -2.13657 0.00002 0.00099 0.00049 0.00148 -2.13509 D7 -0.00117 0.00001 0.00103 0.00026 0.00129 0.00012 D8 -1.00724 0.00000 0.00103 -0.00020 0.00083 -1.00641 D9 1.00531 0.00001 0.00081 0.00025 0.00105 1.00636 D10 3.14071 0.00000 0.00085 0.00001 0.00086 3.14157 D11 -1.01823 0.00001 0.00220 0.00083 0.00303 -1.01520 D12 1.01225 0.00002 0.00200 0.00124 0.00324 1.01550 D13 3.13853 0.00002 0.00218 0.00102 0.00320 -3.14145 D14 3.13868 0.00001 0.00202 0.00105 0.00308 -3.14143 D15 -1.11403 0.00002 0.00183 0.00146 0.00329 -1.11074 D16 1.01225 0.00002 0.00200 0.00124 0.00324 1.01550 D17 1.10820 0.00000 0.00222 0.00064 0.00286 1.11106 D18 3.13868 0.00001 0.00202 0.00105 0.00308 -3.14143 D19 -1.01823 0.00001 0.00220 0.00083 0.00303 -1.01520 D20 -0.00117 0.00001 0.00103 0.00026 0.00129 0.00012 D21 3.14071 0.00000 0.00085 0.00001 0.00086 3.14157 D22 -2.13657 0.00002 0.00099 0.00049 0.00148 -2.13509 D23 1.00531 0.00001 0.00081 0.00025 0.00105 1.00636 D24 2.13407 0.00001 0.00121 0.00005 0.00126 2.13533 D25 -1.00724 0.00000 0.00103 -0.00020 0.00083 -1.00641 D26 -3.14151 0.00000 -0.00005 -0.00013 -0.00018 3.14149 D27 -0.00015 0.00001 0.00009 0.00003 0.00012 -0.00002 D28 -0.00022 0.00001 0.00014 0.00013 0.00026 0.00004 D29 3.14115 0.00003 0.00028 0.00029 0.00057 -3.14147 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008169 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-3.487921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348482 0.909875 -1.554963 2 6 0 -3.741178 -0.345544 -1.500745 3 1 0 -4.058171 1.714888 -1.532916 4 1 0 -2.316901 1.195279 -1.623040 5 1 0 -4.794934 -0.556364 -1.433316 6 6 0 -2.863345 -1.578989 -1.522269 7 1 0 -3.062713 -2.155279 -0.622719 8 1 0 -3.165516 -2.198105 -2.362767 9 6 0 -1.358023 -1.295729 -1.618179 10 1 0 -1.158680 -0.719299 -2.517646 11 1 0 -1.055816 -0.676748 -0.777595 12 6 0 -0.480201 -2.529178 -1.639892 13 6 0 -0.872922 -3.784607 -1.586094 14 1 0 0.573552 -2.318359 -1.707356 15 1 0 -0.163250 -4.589628 -1.608431 16 1 0 -1.904516 -4.070017 -1.518238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316520 0.000000 3 H 1.073402 2.084922 0.000000 4 H 1.072497 2.101822 1.819378 0.000000 5 H 2.063220 1.076751 2.389838 3.040542 0.000000 6 C 2.535916 1.514081 3.503905 2.829367 2.187398 7 H 3.216506 2.122825 4.098487 3.575348 2.492827 8 H 3.216452 2.122840 4.098415 3.575248 2.492829 9 C 2.971634 2.568281 4.044982 2.669192 3.520396 10 H 2.894166 2.800549 3.911778 2.409855 3.797981 11 H 2.894475 2.800680 3.912105 2.410310 3.798086 12 C 4.478988 3.927033 5.552064 4.152749 4.748851 13 C 5.307308 4.478988 6.355556 5.185142 5.082034 14 H 5.082034 4.748851 6.144133 4.550547 5.656887 15 H 6.355556 5.552064 7.411008 6.172809 6.144133 16 H 5.185142 4.152749 6.172809 5.282460 4.550547 6 7 8 9 10 6 C 0.000000 7 H 1.086760 0.000000 8 H 1.086761 1.743609 0.000000 9 C 1.534741 2.153076 2.153073 0.000000 10 H 2.153073 3.046002 2.497648 1.086761 0.000000 11 H 2.153076 2.497534 3.046002 1.086760 1.743609 12 C 2.568281 2.800680 2.800549 1.514081 2.122840 13 C 2.971634 2.894475 2.894166 2.535916 3.216452 14 H 3.520396 3.798086 3.797981 2.187398 2.492829 15 H 4.044982 3.912105 3.911778 3.503905 4.098415 16 H 2.669192 2.410310 2.409855 2.829367 3.575248 11 12 13 14 15 11 H 0.000000 12 C 2.122825 0.000000 13 C 3.216506 1.316520 0.000000 14 H 2.492827 1.076751 2.063220 0.000000 15 H 4.098487 2.084922 1.073402 2.389838 0.000000 16 H 3.575348 2.101822 1.072497 3.040542 1.819378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353236 2.630039 -0.000162 2 6 0 -0.696692 1.835761 0.000048 3 1 0 0.241595 3.697619 -0.000307 4 1 0 1.361149 2.263486 -0.000273 5 1 0 -1.679368 2.275921 0.000031 6 6 0 -0.696692 0.321680 0.000143 7 1 0 -1.248617 -0.019363 0.871990 8 1 0 -1.248672 -0.019493 -0.871619 9 6 0 0.696692 -0.321680 0.000143 10 1 0 1.248672 0.019493 -0.871619 11 1 0 1.248617 0.019363 0.871990 12 6 0 0.696692 -1.835761 0.000048 13 6 0 -0.353236 -2.630039 -0.000162 14 1 0 1.679368 -2.275921 0.000031 15 1 0 -0.241595 -3.697619 -0.000307 16 1 0 -1.361149 -2.263486 -0.000273 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616705 1.6764155 1.4872086 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1861525384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.689070658 A.U. after 13 cycles Convg = 0.7619D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009416 -0.000033579 -0.000002030 2 6 0.000017159 0.000046302 -0.000015895 3 1 -0.000004312 -0.000001102 0.000002668 4 1 0.000011942 0.000003086 0.000003190 5 1 -0.000023238 -0.000011592 0.000007695 6 6 -0.000023318 -0.000008136 0.000007006 7 1 0.000003078 0.000002504 -0.000013426 8 1 0.000001180 0.000008081 0.000012246 9 6 0.000023957 0.000008402 0.000003806 10 1 0.000000293 -0.000007470 0.000012680 11 1 -0.000004629 -0.000003148 -0.000012832 12 6 -0.000018777 -0.000046974 -0.000011483 13 6 0.000009015 0.000033412 -0.000004763 14 1 0.000023949 0.000011887 0.000004330 15 1 0.000004593 0.000001218 0.000002085 16 1 -0.000011474 -0.000002891 0.000004720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046974 RMS 0.000015687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030820 RMS 0.000009243 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= -3.21D-07 DEPred=-3.49D-07 R= 9.21D-01 Trust test= 9.21D-01 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00487 0.01262 0.01373 Eigenvalues --- 0.02681 0.02681 0.02683 0.02906 0.03706 Eigenvalues --- 0.03744 0.05073 0.05218 0.09597 0.09652 Eigenvalues --- 0.13010 0.13014 0.14685 0.15414 0.16000 Eigenvalues --- 0.16000 0.16000 0.16214 0.21988 0.22000 Eigenvalues --- 0.23295 0.25207 0.28519 0.28733 0.35646 Eigenvalues --- 0.36918 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37316 0.39134 Eigenvalues --- 0.53930 0.72413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.01620913D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81358 0.10672 0.06852 0.01118 Iteration 1 RMS(Cart)= 0.00016566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.67D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48786 -0.00003 -0.00003 -0.00001 -0.00004 2.48782 R2 2.02844 0.00000 0.00000 0.00000 0.00001 2.02844 R3 2.02673 0.00001 0.00002 0.00002 0.00003 2.02676 R4 2.03476 0.00003 0.00003 0.00003 0.00007 2.03483 R5 2.86120 0.00001 -0.00001 0.00003 0.00003 2.86122 R6 2.05368 -0.00001 -0.00001 -0.00003 -0.00003 2.05365 R7 2.05368 -0.00001 0.00000 -0.00003 -0.00004 2.05364 R8 2.90024 0.00003 0.00001 0.00007 0.00008 2.90032 R9 2.05368 -0.00001 0.00000 -0.00003 -0.00004 2.05364 R10 2.05368 -0.00001 -0.00001 -0.00003 -0.00003 2.05365 R11 2.86120 0.00001 -0.00001 0.00003 0.00003 2.86122 R12 2.48786 -0.00003 -0.00003 -0.00001 -0.00004 2.48782 R13 2.03476 0.00003 0.00003 0.00003 0.00007 2.03483 R14 2.02844 0.00000 0.00000 0.00000 0.00001 2.02844 R15 2.02673 0.00001 0.00002 0.00002 0.00003 2.02676 A1 2.11425 -0.00001 0.00002 -0.00005 -0.00003 2.11422 A2 2.14513 0.00000 0.00000 0.00001 0.00001 2.14515 A3 2.02380 0.00000 -0.00002 0.00004 0.00002 2.02382 A4 2.07282 0.00001 0.00003 0.00004 0.00006 2.07288 A5 2.21845 0.00000 0.00003 -0.00004 -0.00001 2.21844 A6 1.99192 -0.00001 -0.00006 0.00000 -0.00006 1.99186 A7 1.89006 0.00000 -0.00001 0.00002 0.00002 1.89007 A8 1.89008 0.00000 -0.00002 -0.00001 -0.00002 1.89006 A9 2.00336 0.00001 0.00008 -0.00004 0.00004 2.00339 A10 1.86196 0.00000 -0.00006 0.00003 -0.00003 1.86192 A11 1.90661 0.00000 -0.00001 0.00000 0.00000 1.90660 A12 1.90660 0.00000 0.00000 0.00000 0.00000 1.90660 A13 1.90660 0.00000 0.00000 0.00000 0.00000 1.90660 A14 1.90661 0.00000 -0.00001 0.00000 0.00000 1.90660 A15 2.00336 0.00001 0.00008 -0.00004 0.00004 2.00339 A16 1.86196 0.00000 -0.00006 0.00003 -0.00003 1.86192 A17 1.89008 0.00000 -0.00002 -0.00001 -0.00002 1.89006 A18 1.89006 0.00000 -0.00001 0.00002 0.00002 1.89007 A19 2.21845 0.00000 0.00003 -0.00004 -0.00001 2.21844 A20 1.99192 -0.00001 -0.00006 0.00000 -0.00006 1.99186 A21 2.07282 0.00001 0.00003 0.00004 0.00006 2.07288 A22 2.11425 -0.00001 0.00002 -0.00005 -0.00003 2.11422 A23 2.14513 0.00000 0.00000 0.00001 0.00001 2.14515 A24 2.02380 0.00000 -0.00002 0.00004 0.00002 2.02382 D1 0.00004 0.00000 -0.00002 -0.00004 -0.00006 -0.00002 D2 3.14149 0.00000 0.00002 0.00017 0.00019 -3.14150 D3 -3.14147 -0.00001 -0.00005 -0.00016 -0.00021 3.14151 D4 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D5 2.13533 0.00000 0.00000 -0.00010 -0.00010 2.13523 D6 -2.13509 0.00000 -0.00008 -0.00006 -0.00014 -2.13523 D7 0.00012 0.00000 -0.00004 -0.00009 -0.00013 -0.00001 D8 -1.00641 0.00000 0.00004 0.00010 0.00015 -1.00626 D9 1.00636 0.00000 -0.00004 0.00014 0.00011 1.00646 D10 3.14157 0.00000 0.00000 0.00011 0.00011 -3.14150 D11 -1.01520 0.00000 -0.00015 0.00006 -0.00009 -1.01529 D12 1.01550 0.00000 -0.00022 0.00009 -0.00013 1.01537 D13 -3.14145 0.00000 -0.00018 0.00010 -0.00009 -3.14154 D14 -3.14143 0.00000 -0.00019 0.00006 -0.00013 -3.14157 D15 -1.11074 0.00000 -0.00027 0.00009 -0.00017 -1.11091 D16 1.01550 0.00000 -0.00022 0.00009 -0.00013 1.01537 D17 1.11106 0.00000 -0.00012 0.00002 -0.00009 1.11097 D18 -3.14143 0.00000 -0.00019 0.00006 -0.00013 -3.14157 D19 -1.01520 0.00000 -0.00015 0.00006 -0.00009 -1.01529 D20 0.00012 0.00000 -0.00004 -0.00009 -0.00013 -0.00001 D21 3.14157 0.00000 0.00000 0.00011 0.00011 -3.14150 D22 -2.13509 0.00000 -0.00008 -0.00006 -0.00014 -2.13523 D23 1.00636 0.00000 -0.00004 0.00014 0.00011 1.00646 D24 2.13533 0.00000 0.00000 -0.00010 -0.00010 2.13523 D25 -1.00641 0.00000 0.00004 0.00010 0.00015 -1.00626 D26 3.14149 0.00000 0.00002 0.00017 0.00019 -3.14150 D27 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D28 0.00004 0.00000 -0.00002 -0.00004 -0.00006 -0.00002 D29 -3.14147 -0.00001 -0.00005 -0.00016 -0.00021 3.14151 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.183553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0725 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1379 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9071 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.955 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.7637 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.1078 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.1285 -DE/DX = 0.0 ! ! A7 A(2,6,7) 108.2924 -DE/DX = 0.0 ! ! A8 A(2,6,8) 108.2935 -DE/DX = 0.0 ! ! A9 A(2,6,9) 114.784 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6823 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2405 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2403 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2403 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2405 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.784 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6823 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2935 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2924 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1078 -DE/DX = 0.0 ! ! A20 A(9,12,14) 114.1285 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7637 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1379 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9071 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.955 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0026 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.006 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0072 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.0013 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 122.3454 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -122.3317 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 0.0071 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -57.6628 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 57.6601 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -180.0011 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.1665 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.1836 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -179.9921 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9908 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6407 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1836 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6591 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9908 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1665 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 0.0071 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -180.0011 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -122.3317 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 57.6601 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 122.3454 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -57.6628 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -180.006 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.0013 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0026 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348482 0.909875 -1.554963 2 6 0 -3.741178 -0.345544 -1.500745 3 1 0 -4.058171 1.714888 -1.532916 4 1 0 -2.316901 1.195279 -1.623040 5 1 0 -4.794934 -0.556364 -1.433316 6 6 0 -2.863345 -1.578989 -1.522269 7 1 0 -3.062713 -2.155279 -0.622719 8 1 0 -3.165516 -2.198105 -2.362767 9 6 0 -1.358023 -1.295729 -1.618179 10 1 0 -1.158680 -0.719299 -2.517646 11 1 0 -1.055816 -0.676748 -0.777595 12 6 0 -0.480201 -2.529178 -1.639892 13 6 0 -0.872922 -3.784607 -1.586094 14 1 0 0.573552 -2.318359 -1.707356 15 1 0 -0.163250 -4.589628 -1.608431 16 1 0 -1.904516 -4.070017 -1.518238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316520 0.000000 3 H 1.073402 2.084922 0.000000 4 H 1.072497 2.101822 1.819378 0.000000 5 H 2.063220 1.076751 2.389838 3.040542 0.000000 6 C 2.535916 1.514081 3.503905 2.829367 2.187398 7 H 3.216506 2.122825 4.098487 3.575348 2.492827 8 H 3.216452 2.122840 4.098415 3.575248 2.492829 9 C 2.971634 2.568281 4.044982 2.669192 3.520396 10 H 2.894166 2.800549 3.911778 2.409855 3.797981 11 H 2.894475 2.800680 3.912105 2.410310 3.798086 12 C 4.478988 3.927033 5.552064 4.152749 4.748851 13 C 5.307308 4.478988 6.355556 5.185142 5.082034 14 H 5.082034 4.748851 6.144133 4.550547 5.656887 15 H 6.355556 5.552064 7.411008 6.172809 6.144133 16 H 5.185142 4.152749 6.172809 5.282460 4.550547 6 7 8 9 10 6 C 0.000000 7 H 1.086760 0.000000 8 H 1.086761 1.743609 0.000000 9 C 1.534741 2.153076 2.153073 0.000000 10 H 2.153073 3.046002 2.497648 1.086761 0.000000 11 H 2.153076 2.497534 3.046002 1.086760 1.743609 12 C 2.568281 2.800680 2.800549 1.514081 2.122840 13 C 2.971634 2.894475 2.894166 2.535916 3.216452 14 H 3.520396 3.798086 3.797981 2.187398 2.492829 15 H 4.044982 3.912105 3.911778 3.503905 4.098415 16 H 2.669192 2.410310 2.409855 2.829367 3.575248 11 12 13 14 15 11 H 0.000000 12 C 2.122825 0.000000 13 C 3.216506 1.316520 0.000000 14 H 2.492827 1.076751 2.063220 0.000000 15 H 4.098487 2.084922 1.073402 2.389838 0.000000 16 H 3.575348 2.101822 1.072497 3.040542 1.819378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353236 2.630039 -0.000162 2 6 0 -0.696692 1.835761 0.000048 3 1 0 0.241595 3.697619 -0.000307 4 1 0 1.361149 2.263486 -0.000273 5 1 0 -1.679368 2.275921 0.000031 6 6 0 -0.696692 0.321680 0.000143 7 1 0 -1.248617 -0.019363 0.871990 8 1 0 -1.248672 -0.019493 -0.871619 9 6 0 0.696692 -0.321680 0.000143 10 1 0 1.248672 0.019493 -0.871619 11 1 0 1.248617 0.019363 0.871990 12 6 0 0.696692 -1.835761 0.000048 13 6 0 -0.353236 -2.630039 -0.000162 14 1 0 1.679368 -2.275921 0.000031 15 1 0 -0.241595 -3.697619 -0.000307 16 1 0 -1.361149 -2.263486 -0.000273 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616705 1.6764155 1.4872086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76702 -0.72463 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51286 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45707 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19657 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33539 0.34755 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52210 0.52841 Alpha virt. eigenvalues -- 0.58768 0.63456 0.89156 0.89315 0.92654 Alpha virt. eigenvalues -- 0.95013 0.98937 0.99537 1.06352 1.08499 Alpha virt. eigenvalues -- 1.08908 1.09257 1.11362 1.12392 1.12932 Alpha virt. eigenvalues -- 1.19936 1.26696 1.27502 1.32670 1.34246 Alpha virt. eigenvalues -- 1.35921 1.39653 1.39913 1.43162 1.46122 Alpha virt. eigenvalues -- 1.48546 1.51032 1.51822 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73449 1.75685 2.00387 2.02909 2.21543 Alpha virt. eigenvalues -- 2.71092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208952 0.547288 0.397389 0.399103 -0.044735 -0.070117 2 C 0.547288 5.232698 -0.051209 -0.051207 0.404363 0.277194 3 H 0.397389 -0.051209 0.465043 -0.022285 -0.002737 0.002532 4 H 0.399103 -0.051207 -0.022285 0.465840 0.002247 -0.002792 5 H -0.044735 0.404363 -0.002737 0.002247 0.462459 -0.042501 6 C -0.070117 0.277194 0.002532 -0.002792 -0.042501 5.433109 7 H 0.000964 -0.048087 -0.000051 0.000052 -0.000715 0.384250 8 H 0.000962 -0.048084 -0.000051 0.000052 -0.000714 0.384251 9 C -0.005779 -0.068944 0.000057 0.000772 0.002377 0.253766 10 H 0.000898 -0.000253 -0.000017 0.000415 -0.000004 -0.043997 11 H 0.000898 -0.000252 -0.000017 0.000414 -0.000004 -0.043996 12 C 0.000026 0.003225 0.000000 0.000024 -0.000038 -0.068944 13 C -0.000006 0.000026 0.000000 -0.000001 0.000003 -0.005779 14 H 0.000003 -0.000038 0.000000 0.000004 0.000000 0.002377 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H -0.000001 0.000024 0.000000 0.000000 0.000004 0.000772 7 8 9 10 11 12 1 C 0.000964 0.000962 -0.005779 0.000898 0.000898 0.000026 2 C -0.048087 -0.048084 -0.068944 -0.000253 -0.000252 0.003225 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 H 0.000052 0.000052 0.000772 0.000415 0.000414 0.000024 5 H -0.000715 -0.000714 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384250 0.384251 0.253766 -0.043997 -0.043996 -0.068944 7 H 0.508625 -0.029537 -0.043996 0.003389 -0.002967 -0.000252 8 H -0.029537 0.508624 -0.043997 -0.002965 0.003389 -0.000253 9 C -0.043996 -0.043997 5.433109 0.384251 0.384250 0.277194 10 H 0.003389 -0.002965 0.384251 0.508624 -0.029537 -0.048084 11 H -0.002967 0.003389 0.384250 -0.029537 0.508625 -0.048087 12 C -0.000252 -0.000253 0.277194 -0.048084 -0.048087 5.232698 13 C 0.000898 0.000898 -0.070117 0.000962 0.000964 0.547288 14 H -0.000004 -0.000004 -0.042501 -0.000714 -0.000715 0.404363 15 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051209 16 H 0.000414 0.000415 -0.002792 0.000052 0.000052 -0.051207 13 14 15 16 1 C -0.000006 0.000003 0.000000 -0.000001 2 C 0.000026 -0.000038 0.000000 0.000024 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000001 0.000004 0.000000 0.000000 5 H 0.000003 0.000000 0.000000 0.000004 6 C -0.005779 0.002377 0.000057 0.000772 7 H 0.000898 -0.000004 -0.000017 0.000414 8 H 0.000898 -0.000004 -0.000017 0.000415 9 C -0.070117 -0.042501 0.002532 -0.002792 10 H 0.000962 -0.000714 -0.000051 0.000052 11 H 0.000964 -0.000715 -0.000051 0.000052 12 C 0.547288 0.404363 -0.051209 -0.051207 13 C 5.208952 -0.044735 0.397389 0.399103 14 H -0.044735 0.462459 -0.002737 0.002247 15 H 0.397389 -0.002737 0.465043 -0.022285 16 H 0.399103 0.002247 -0.022285 0.465840 Mulliken atomic charges: 1 1 C -0.435845 2 C -0.196742 3 H 0.211347 4 H 0.207361 5 H 0.219995 6 C -0.460182 7 H 0.227034 8 H 0.227033 9 C -0.460182 10 H 0.227033 11 H 0.227034 12 C -0.196742 13 C -0.435845 14 H 0.219995 15 H 0.211347 16 H 0.207361 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017137 2 C 0.023253 6 C -0.006115 9 C -0.006115 12 C 0.023253 13 C -0.017137 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9085 YY= -38.3422 ZZ= -42.4108 XY= -0.2808 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9787 YY= 0.5450 ZZ= -3.5236 XY= -0.2808 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0055 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1733 YYYY= -837.0161 ZZZZ= -56.7008 XXXY= 12.0949 XXXZ= 0.0000 YYYX= 15.1077 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.5978 XXZZ= -37.9926 YYZZ= -184.3336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4568 N-N= 2.171861525384D+02 E-N=-9.725183978240D+02 KE= 2.312755591665D+02 Symmetry A KE= 1.169603133392D+02 Symmetry B KE= 1.143152458273D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|XX108|05-Nov-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-3.3484817742,0.9 098745107,-1.5549627525|C,-3.7411777796,-0.3455440974,-1.500745392|H,- 4.0581707807,1.71488817,-1.5329164707|H,-2.3169007719,1.1952785714,-1. 6230395862|H,-4.7949335907,-0.5563641996,-1.4333162513|C,-2.8633449844 ,-1.5789890681,-1.522268645|H,-3.0627132251,-2.1552793087,-0.622718635 8|H,-3.1655159498,-2.1981052483,-2.3627669886|C,-1.3580230066,-1.29572 87498,-1.6181791781|H,-1.158680328,-0.7192987727,-2.5176460093|H,-1.05 58164622,-0.6767481479,-0.7775945156|C,-0.480201391,-2.5291783614,-1.6 39891602|C,-0.8729222256,-3.7846072766,-1.586094378|H,0.573552346,-2.3 183591202,-1.7073558386|H,-0.16325036,-4.5896280514,-1.6084307029|H,-1 .9045162711,-4.0700167518,-1.5182382508||Version=IA32W-G09RevB.01|Stat e=1-A|HF=-231.6890707|RMSD=7.619e-009|RMSF=1.569e-005|Dipole=-0.000005 3,-0.0000022,-0.0000895|Quadrupole=1.7862432,0.8137632,-2.6000064,0.77 95595,-0.279508,-0.1303033|PG=C02 [X(C6H10)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 05 09:52:25 2011.