Entering Link 1 = C:\G09W\l1.exe PID= 2072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\anti1 C2h\anti3opt.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; ---------- anti 3 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66913 0.38347 -0.00391 C 0.66913 -0.38347 0.00391 C -1.51477 0.0588 -1.22443 C -0.99593 -0.64661 -2.20715 C 1.51477 -0.0588 1.22443 C 1.31334 0.96895 2.02174 H -1.2225 0.13699 0.89735 H -0.46511 1.44971 0.0234 H 1.2225 -0.13699 -0.89735 H 0.46511 -1.44971 -0.0234 H -2.47742 0.53821 -1.27344 H -1.56289 -0.89495 -3.08418 H 0.01705 -1.00601 -2.17746 H 2.55551 -0.32719 1.1632 H 1.94069 1.15452 2.87278 H 0.51335 1.66859 1.85833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 estimate D2E/DX2 ! ! R2 R(1,3) 1.5199 estimate D2E/DX2 ! ! R3 R(1,7) 1.0859 estimate D2E/DX2 ! ! R4 R(1,8) 1.0859 estimate D2E/DX2 ! ! R5 R(2,5) 1.5199 estimate D2E/DX2 ! ! R6 R(2,9) 1.0859 estimate D2E/DX2 ! ! R7 R(2,10) 1.0859 estimate D2E/DX2 ! ! R8 R(3,4) 1.3163 estimate D2E/DX2 ! ! R9 R(3,11) 1.0765 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0753 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,14) 1.0765 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0753 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.3688 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.9694 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.9701 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.5391 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.5391 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.3217 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.3688 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.9694 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.9701 estimate D2E/DX2 ! ! A10 A(5,2,9) 109.5391 estimate D2E/DX2 ! ! A11 A(5,2,10) 109.5391 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.3217 estimate D2E/DX2 ! ! A13 A(1,3,4) 119.65 estimate D2E/DX2 ! ! A14 A(1,3,11) 116.0364 estimate D2E/DX2 ! ! A15 A(4,3,11) 123.8587 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.721 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.9958 estimate D2E/DX2 ! ! A18 A(12,4,13) 116.2831 estimate D2E/DX2 ! ! A19 A(2,5,6) 124.6148 estimate D2E/DX2 ! ! A20 A(2,5,14) 116.0364 estimate D2E/DX2 ! ! A21 A(6,5,14) 112.1518 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.721 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.9958 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2831 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 58.4065 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -58.4059 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -58.4065 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 63.1876 estimate D2E/DX2 ! ! D7 D(8,1,2,5) 58.4059 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -63.1876 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -9.37 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 178.0711 estimate D2E/DX2 ! ! D12 D(7,1,3,4) -130.6379 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 56.8032 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 111.8989 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -60.66 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -15.29 estimate D2E/DX2 ! ! D17 D(1,2,5,14) -163.1879 estimate D2E/DX2 ! ! D18 D(9,2,5,6) 105.9779 estimate D2E/DX2 ! ! D19 D(9,2,5,14) -41.92 estimate D2E/DX2 ! ! D20 D(10,2,5,6) -136.5589 estimate D2E/DX2 ! ! D21 D(10,2,5,14) 75.5432 estimate D2E/DX2 ! ! D22 D(1,3,4,12) -179.9995 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.0009 estimate D2E/DX2 ! ! D24 D(11,3,4,12) -8.0548 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 171.9457 estimate D2E/DX2 ! ! D26 D(2,5,6,15) 179.9995 estimate D2E/DX2 ! ! D27 D(2,5,6,16) -0.0009 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -31.0348 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 148.9647 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669125 0.383469 -0.003905 2 6 0 0.669125 -0.383469 0.003905 3 6 0 -1.514768 0.058802 -1.224431 4 6 0 -0.995933 -0.646609 -2.207153 5 6 0 1.514768 -0.058802 1.224431 6 6 0 1.313337 0.968945 2.021738 7 1 0 -1.222498 0.136987 0.897347 8 1 0 -0.465107 1.449707 0.023398 9 1 0 1.222498 -0.136987 -0.897347 10 1 0 0.465107 -1.449707 -0.023398 11 1 0 -2.477420 0.538210 -1.273438 12 1 0 -1.562889 -0.894952 -3.084176 13 1 0 0.017050 -1.006008 -2.177462 14 1 0 2.555512 -0.327194 1.163200 15 1 0 1.940690 1.154517 2.872782 16 1 0 0.513351 1.668590 1.858335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542455 0.000000 3 C 1.519936 2.544367 0.000000 4 C 2.454010 2.780366 1.316259 0.000000 5 C 2.544367 1.519936 3.897287 4.292424 0.000000 6 C 2.894161 2.513103 4.400472 5.081955 1.316259 7 H 1.085924 2.155771 2.143240 3.209871 2.763683 8 H 1.085925 2.155782 2.143241 3.106714 2.763690 9 H 2.155771 1.085924 2.763683 2.626165 2.143240 10 H 2.155782 1.085925 2.763690 2.747433 2.143241 11 H 2.214856 3.518784 1.076537 2.114338 4.746929 12 H 3.452715 3.844444 2.090601 1.073445 5.360524 13 H 2.669426 2.360322 2.094888 1.075259 3.835784 14 H 3.502208 2.214856 4.734655 4.906533 1.076537 15 H 3.959921 3.494672 5.470643 6.137878 2.090601 16 H 2.552983 2.770221 4.025932 4.915921 2.094888 6 7 8 9 10 6 C 0.000000 7 H 2.896009 0.000000 8 H 2.717970 1.749475 0.000000 9 H 3.122883 3.045323 2.492665 0.000000 10 H 3.279017 2.492665 3.045339 1.749475 0.000000 11 H 5.041186 2.539314 2.561642 3.779779 3.764688 12 H 6.149565 4.127141 4.044696 3.621480 3.713339 13 H 4.818100 3.506760 3.332686 1.961377 2.244464 14 H 1.989991 3.815692 3.685195 2.461495 2.652894 15 H 1.073445 3.865678 3.740853 4.049402 4.164995 16 H 1.075259 2.506487 2.091000 3.369982 3.642393 11 12 13 14 15 11 H 0.000000 12 H 2.483766 0.000000 13 H 3.069894 1.825012 0.000000 14 H 5.658315 5.943381 4.250248 0.000000 15 H 6.090210 7.208380 5.820071 2.344386 0.000000 16 H 4.475541 5.942300 4.866976 2.938842 1.825012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346848 0.713328 0.090339 2 6 0 0.304539 -0.684792 0.101458 3 6 0 -1.864909 0.643978 0.060579 4 6 0 -2.460106 -0.512991 -0.138671 5 6 0 1.822600 -0.615441 0.131219 6 6 0 2.527280 0.462840 -0.139474 7 1 0 -0.025452 1.259515 0.972164 8 1 0 0.008747 1.261553 -0.776975 9 1 0 -0.016858 -1.230978 -0.780366 10 1 0 -0.051056 -1.233016 0.968773 11 1 0 -2.381623 1.588109 0.084133 12 1 0 -3.529656 -0.600165 -0.166007 13 1 0 -1.904449 -1.422176 -0.282934 14 1 0 2.342284 -1.518534 -0.139491 15 1 0 3.600140 0.459521 -0.104201 16 1 0 2.062592 1.394639 -0.407797 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7454371 1.7882069 1.5747600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6198055927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.665295803 A.U. after 12 cycles Convg = 0.4474D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17402 -11.17086 -11.16770 -11.16600 -11.15839 Alpha occ. eigenvalues -- -11.15532 -1.10541 -1.05280 -0.96502 -0.88541 Alpha occ. eigenvalues -- -0.76850 -0.72236 -0.66673 -0.63116 -0.62495 Alpha occ. eigenvalues -- -0.57865 -0.56837 -0.51263 -0.49466 -0.48549 Alpha occ. eigenvalues -- -0.45784 -0.36462 -0.35316 Alpha virt. eigenvalues -- 0.17659 0.19306 0.28335 0.28616 0.31352 Alpha virt. eigenvalues -- 0.32558 0.33173 0.35346 0.36666 0.37436 Alpha virt. eigenvalues -- 0.40124 0.40868 0.41647 0.52385 0.52958 Alpha virt. eigenvalues -- 0.58347 0.62904 0.88401 0.92236 0.93050 Alpha virt. eigenvalues -- 0.95302 0.99669 1.00817 1.05680 1.07711 Alpha virt. eigenvalues -- 1.08906 1.09359 1.11509 1.12238 1.13674 Alpha virt. eigenvalues -- 1.20458 1.24029 1.28575 1.31664 1.34011 Alpha virt. eigenvalues -- 1.36720 1.38599 1.40408 1.43124 1.44469 Alpha virt. eigenvalues -- 1.47520 1.50939 1.57141 1.61596 1.67003 Alpha virt. eigenvalues -- 1.71531 1.76576 2.03603 2.04044 2.19383 Alpha virt. eigenvalues -- 2.69114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450350 0.256091 0.281894 -0.092628 -0.071857 -0.011112 2 C 0.256091 5.451972 -0.069405 -0.017378 0.283834 -0.076525 3 C 0.281894 -0.069405 5.246688 0.542075 0.003433 0.000141 4 C -0.092628 -0.017378 0.542075 5.230281 0.000321 -0.000024 5 C -0.071857 0.283834 0.003433 0.000321 5.255327 0.533246 6 C -0.011112 -0.076525 0.000141 -0.000024 0.533246 5.245672 7 H 0.384970 -0.044810 -0.045546 0.001949 -0.000035 0.001201 8 H 0.380578 -0.043206 -0.045707 0.000475 -0.000376 -0.000707 9 H -0.042890 0.381935 0.000119 -0.002363 -0.044138 0.000186 10 H -0.046223 0.386118 0.000537 0.000324 -0.045056 0.001906 11 H -0.038227 0.002144 0.402507 -0.034948 -0.000034 0.000002 12 H 0.003162 0.000196 -0.049336 0.394359 -0.000001 0.000000 13 H -0.004641 -0.002363 -0.053343 0.404827 0.000241 -0.000009 14 H 0.002745 -0.040748 -0.000044 0.000005 0.400581 -0.063798 15 H 0.000084 0.002758 0.000000 0.000000 -0.051683 0.397884 16 H 0.000696 -0.003799 0.000054 -0.000005 -0.053531 0.393201 7 8 9 10 11 12 1 C 0.384970 0.380578 -0.042890 -0.046223 -0.038227 0.003162 2 C -0.044810 -0.043206 0.381935 0.386118 0.002144 0.000196 3 C -0.045546 -0.045707 0.000119 0.000537 0.402507 -0.049336 4 C 0.001949 0.000475 -0.002363 0.000324 -0.034948 0.394359 5 C -0.000035 -0.000376 -0.044138 -0.045056 -0.000034 -0.000001 6 C 0.001201 -0.000707 0.000186 0.001906 0.000002 0.000000 7 H 0.505125 -0.029222 0.003360 -0.002941 -0.001248 -0.000047 8 H -0.029222 0.514744 -0.003042 0.003363 0.000187 -0.000074 9 H 0.003360 -0.003042 0.511343 -0.029830 -0.000031 0.000032 10 H -0.002941 0.003363 -0.029830 0.502280 0.000004 -0.000041 11 H -0.001248 0.000187 -0.000031 0.000004 0.444024 -0.002033 12 H -0.000047 -0.000074 0.000032 -0.000041 -0.002033 0.466521 13 H 0.000075 0.000210 -0.000238 -0.000407 0.001802 -0.022153 14 H 0.000050 -0.000084 0.000960 -0.001694 0.000000 0.000000 15 H -0.000047 0.000031 -0.000077 -0.000028 0.000000 0.000000 16 H 0.000196 0.000410 0.000217 -0.000031 0.000005 0.000000 13 14 15 16 1 C -0.004641 0.002745 0.000084 0.000696 2 C -0.002363 -0.040748 0.002758 -0.003799 3 C -0.053343 -0.000044 0.000000 0.000054 4 C 0.404827 0.000005 0.000000 -0.000005 5 C 0.000241 0.400581 -0.051683 -0.053531 6 C -0.000009 -0.063798 0.397884 0.393201 7 H 0.000075 0.000050 -0.000047 0.000196 8 H 0.000210 -0.000084 0.000031 0.000410 9 H -0.000238 0.000960 -0.000077 0.000217 10 H -0.000407 -0.001694 -0.000028 -0.000031 11 H 0.001802 0.000000 0.000000 0.000005 12 H -0.022153 0.000000 0.000000 0.000000 13 H 0.462947 0.000004 0.000000 0.000000 14 H 0.000004 0.482684 -0.003935 0.003511 15 H 0.000000 -0.003935 0.465904 -0.023620 16 H 0.000000 0.003511 -0.023620 0.476376 Mulliken atomic charges: 1 1 C -0.452992 2 C -0.466815 3 C -0.214066 4 C -0.427272 5 C -0.210273 6 C -0.421265 7 H 0.226971 8 H 0.222420 9 H 0.224455 10 H 0.231718 11 H 0.225845 12 H 0.209414 13 H 0.213048 14 H 0.219763 15 H 0.212730 16 H 0.206319 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003602 2 C -0.010642 3 C 0.011779 4 C -0.004810 5 C 0.009490 6 C -0.002216 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 780.1045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0105 Y= 0.0928 Z= -0.4339 Tot= 0.4438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3694 YY= -36.3488 ZZ= -42.1357 XY= -0.2557 XZ= -0.7063 YZ= 0.3059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5819 YY= 2.6025 ZZ= -3.1844 XY= -0.2557 XZ= -0.7063 YZ= 0.3059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7314 YYY= 0.6515 ZZZ= 0.1017 XYY= -1.3252 XXY= 0.8906 XXZ= -2.7715 XZZ= 0.2042 YZZ= 0.1538 YYZ= -1.6104 XYZ= -0.8022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0281 YYYY= -170.0787 ZZZZ= -60.6192 XXXY= 1.5847 XXXZ= -2.6437 YYYX= -4.4555 YYYZ= 1.0718 ZZZX= -1.2364 ZZZY= 0.2454 XXYY= -160.6526 XXZZ= -172.6150 YYZZ= -38.4168 XXYZ= 2.1961 YYXZ= -2.4115 ZZXY= 0.7315 N-N= 2.196198055927D+02 E-N=-9.774302759483D+02 KE= 2.313201595735D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002868921 -0.003482801 0.000050084 2 6 -0.002237483 0.002607393 0.012028200 3 6 0.021119688 0.008504977 0.002609092 4 6 -0.012919346 -0.003619150 -0.010767255 5 6 0.021887493 0.034008498 -0.028932027 6 6 -0.014366459 0.003637035 0.010312927 7 1 0.000061835 0.000835396 0.000054150 8 1 -0.002495979 -0.000334806 -0.001625044 9 1 0.003389585 0.000196629 0.004390764 10 1 0.000932301 0.000660765 0.000439609 11 1 -0.001592057 -0.008559785 -0.001038727 12 1 0.000798896 0.001840213 -0.001821408 13 1 -0.008291820 -0.002655542 -0.002508814 14 1 -0.004185406 -0.031942808 0.010920661 15 1 0.006692001 0.005707194 -0.006139566 16 1 -0.005924328 -0.007403205 0.012027355 ------------------------------------------------------------------- Cartesian Forces: Max 0.034008498 RMS 0.010715745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043505039 RMS 0.009603340 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. Eigenvalues --- 0.00230 0.00502 0.00502 0.01713 0.01992 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04046 Eigenvalues --- 0.04046 0.05373 0.05373 0.09233 0.09233 Eigenvalues --- 0.12775 0.12775 0.14865 0.15896 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22019 0.22398 0.28303 0.30373 0.30373 Eigenvalues --- 0.35288 0.35288 0.35288 0.35288 0.36416 Eigenvalues --- 0.36416 0.36573 0.36573 0.36798 0.36798 Eigenvalues --- 0.62873 0.628731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.91381212D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.09678913 RMS(Int)= 0.00271771 Iteration 2 RMS(Cart)= 0.00390482 RMS(Int)= 0.00067163 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00067161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91482 0.00173 0.00000 0.00257 0.00257 2.91739 R2 2.87226 0.01231 0.00000 0.01720 0.01720 2.88947 R3 2.05210 -0.00018 0.00000 -0.00022 -0.00022 2.05188 R4 2.05210 -0.00084 0.00000 -0.00102 -0.00102 2.05108 R5 2.87226 0.00168 0.00000 0.00235 0.00235 2.87462 R6 2.05210 -0.00187 0.00000 -0.00229 -0.00229 2.04981 R7 2.05210 -0.00083 0.00000 -0.00102 -0.00102 2.05108 R8 2.48737 0.00560 0.00000 0.00402 0.00402 2.49139 R9 2.03436 -0.00234 0.00000 -0.00278 -0.00278 2.03158 R10 2.02852 0.00064 0.00000 0.00075 0.00075 2.02927 R11 2.03195 -0.00699 0.00000 -0.00827 -0.00827 2.02367 R12 2.48737 0.01341 0.00000 0.00962 0.00962 2.49699 R13 2.03436 0.00330 0.00000 0.00392 0.00392 2.03828 R14 2.02852 0.00003 0.00000 0.00004 0.00004 2.02855 R15 2.03195 -0.00224 0.00000 -0.00265 -0.00265 2.02930 A1 1.96121 0.02698 0.00000 0.05284 0.05282 2.01403 A2 1.90187 -0.00738 0.00000 -0.01210 -0.01203 1.88985 A3 1.90189 -0.00566 0.00000 -0.00564 -0.00566 1.89622 A4 1.91182 -0.00878 0.00000 -0.01677 -0.01685 1.89497 A5 1.91182 -0.00931 0.00000 -0.01657 -0.01684 1.89498 A6 1.87312 0.00317 0.00000 -0.00416 -0.00444 1.86868 A7 1.96121 0.01322 0.00000 0.02536 0.02537 1.98658 A8 1.90187 -0.00023 0.00000 0.00592 0.00598 1.90786 A9 1.90189 -0.00349 0.00000 -0.00490 -0.00482 1.89707 A10 1.91182 -0.00687 0.00000 -0.01574 -0.01591 1.89590 A11 1.91182 -0.00496 0.00000 -0.01193 -0.01198 1.89984 A12 1.87312 0.00190 0.00000 0.00036 0.00024 1.87336 A13 2.08829 0.04351 0.00000 0.08104 0.08084 2.16912 A14 2.02522 -0.01696 0.00000 -0.02783 -0.02801 1.99721 A15 2.16174 -0.02586 0.00000 -0.04901 -0.04924 2.11250 A16 2.12443 -0.00242 0.00000 -0.00583 -0.00583 2.11860 A17 2.12923 0.00568 0.00000 0.01367 0.01367 2.14290 A18 2.02952 -0.00326 0.00000 -0.00785 -0.00785 2.02167 A19 2.17494 0.00696 0.00000 0.02307 0.02062 2.19556 A20 2.02522 -0.01100 0.00000 -0.01315 -0.01623 2.00898 A21 1.95742 0.01166 0.00000 0.05088 0.04877 2.00619 A22 2.12443 -0.00335 0.00000 -0.00807 -0.00813 2.11630 A23 2.12923 0.00599 0.00000 0.01440 0.01433 2.14356 A24 2.02952 -0.00263 0.00000 -0.00633 -0.00640 2.02313 D1 3.14159 0.00108 0.00000 0.01353 0.01363 -3.12796 D2 1.01939 0.00125 0.00000 0.01268 0.01268 1.03206 D3 -1.01938 0.00106 0.00000 0.01168 0.01175 -1.00762 D4 -1.01939 0.00256 0.00000 0.01861 0.01865 -1.00074 D5 3.14159 0.00274 0.00000 0.01776 0.01770 -3.12390 D6 1.10283 0.00255 0.00000 0.01676 0.01677 1.11961 D7 1.01938 -0.00093 0.00000 0.00371 0.00371 1.02308 D8 -1.10283 -0.00076 0.00000 0.00286 0.00275 -1.10008 D9 3.14159 -0.00094 0.00000 0.00187 0.00183 -3.13976 D10 -0.16354 0.00136 0.00000 0.01513 0.01530 -0.14824 D11 3.10793 -0.00204 0.00000 -0.01491 -0.01507 3.09286 D12 -2.28006 -0.00109 0.00000 0.00704 0.00735 -2.27271 D13 0.99140 -0.00450 0.00000 -0.02300 -0.02302 0.96839 D14 1.95300 0.00563 0.00000 0.03156 0.03157 1.98457 D15 -1.05872 0.00223 0.00000 0.00152 0.00120 -1.05752 D16 -0.26686 0.00839 0.00000 0.06569 0.06510 -0.20176 D17 -2.84817 -0.01030 0.00000 -0.07349 -0.07285 -2.92101 D18 1.84966 0.01210 0.00000 0.07910 0.07836 1.92802 D19 -0.73164 -0.00659 0.00000 -0.06008 -0.05959 -0.79124 D20 -2.38340 0.00748 0.00000 0.06336 0.06284 -2.32056 D21 1.31848 -0.01120 0.00000 -0.07582 -0.07511 1.24337 D22 -3.14158 -0.00024 0.00000 -0.00253 -0.00230 3.13930 D23 0.00002 0.00072 0.00000 0.00394 0.00416 0.00418 D24 -0.14058 0.00473 0.00000 0.03275 0.03253 -0.10805 D25 3.00102 0.00569 0.00000 0.03922 0.03900 3.04001 D26 3.14158 0.00333 0.00000 0.00373 0.00236 -3.13924 D27 -0.00002 0.00662 0.00000 0.02586 0.02449 0.02447 D28 -0.54166 0.01516 0.00000 0.12089 0.12227 -0.41939 D29 2.59993 0.01845 0.00000 0.14302 0.14439 2.74432 Item Value Threshold Converged? Maximum Force 0.043505 0.000450 NO RMS Force 0.009603 0.000300 NO Maximum Displacement 0.328597 0.001800 NO RMS Displacement 0.095952 0.001200 NO Predicted change in Energy=-1.602341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625894 0.384433 -0.048152 2 6 0 0.727910 -0.353964 0.025001 3 6 0 -1.492200 0.046867 -1.262041 4 6 0 -1.087369 -0.681224 -2.283870 5 6 0 1.551919 -0.005890 1.255386 6 6 0 1.308535 0.986514 2.093157 7 1 0 -1.187860 0.155386 0.852245 8 1 0 -0.438740 1.453548 -0.043533 9 1 0 1.311253 -0.122106 -0.859621 10 1 0 0.541759 -1.423247 0.018550 11 1 0 -2.450779 0.533450 -1.273350 12 1 0 -1.736775 -0.891648 -3.112805 13 1 0 -0.104733 -1.102909 -2.342136 14 1 0 2.578368 -0.336047 1.227175 15 1 0 1.941923 1.168009 2.940626 16 1 0 0.466380 1.644327 1.987192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543816 0.000000 3 C 1.529040 2.597313 0.000000 4 C 2.519329 2.955203 1.318385 0.000000 5 C 2.567963 1.521181 3.950555 4.466347 0.000000 6 C 2.947834 2.532050 4.470393 5.261186 1.321349 7 H 1.085810 2.148009 2.138833 3.247343 2.773972 8 H 1.085382 2.152410 2.138526 3.161817 2.789243 9 H 2.160464 1.084713 2.837225 2.845081 2.131825 10 H 2.153037 1.085385 2.817470 2.916470 2.135202 11 H 2.203071 3.546447 1.075066 2.086977 4.765185 12 H 3.500648 4.026116 2.089486 1.073843 5.539059 13 H 2.783192 2.618693 2.100869 1.070881 4.109758 14 H 3.523187 2.206748 4.786684 5.087653 1.078609 15 H 4.017521 3.505866 5.541892 6.315982 2.090497 16 H 2.631164 2.812785 4.116483 5.105321 2.106455 6 7 8 9 10 6 C 0.000000 7 H 2.909059 0.000000 8 H 2.799381 1.746088 0.000000 9 H 3.154037 3.041883 2.492221 0.000000 10 H 3.270915 2.485700 3.039931 1.748219 0.000000 11 H 5.066664 2.501210 2.531271 3.841069 3.801704 12 H 6.316918 4.137536 4.074957 3.867753 3.908926 13 H 5.102435 3.600074 3.454072 2.272629 2.468483 14 H 2.027701 3.816615 3.730991 2.450728 2.605869 15 H 1.073463 3.896445 3.828092 4.062514 4.148927 16 H 1.073859 2.498312 2.231476 3.455205 3.645716 11 12 13 14 15 11 H 0.000000 12 H 2.433989 0.000000 13 H 3.053507 1.817175 0.000000 14 H 5.683395 6.145289 4.530683 0.000000 15 H 6.120138 7.376926 6.103560 2.367100 0.000000 16 H 4.513868 6.106966 5.159124 2.993327 1.820204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351764 0.673897 0.060203 2 6 0 0.353341 -0.699436 0.072563 3 6 0 -1.880047 0.626321 0.053145 4 6 0 -2.588010 -0.474697 -0.103981 5 6 0 1.871693 -0.610325 0.098268 6 6 0 2.585259 0.483093 -0.104765 7 1 0 -0.027121 1.231300 0.933639 8 1 0 -0.019048 1.226958 -0.812425 9 1 0 0.054209 -1.264172 -0.803905 10 1 0 0.019753 -1.253937 0.943945 11 1 0 -2.355101 1.589940 0.092248 12 1 0 -3.661657 -0.454703 -0.099197 13 1 0 -2.139819 -1.438070 -0.237474 14 1 0 2.387932 -1.534983 -0.106435 15 1 0 3.658009 0.462229 -0.071662 16 1 0 2.140016 1.442324 -0.291329 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0976113 1.6880720 1.4980655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0770461367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.678394552 A.U. after 11 cycles Convg = 0.8341D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001954623 -0.002746122 -0.001006978 2 6 -0.005268458 -0.000681154 0.003782893 3 6 0.017891492 0.004794362 0.001670678 4 6 -0.008079568 0.000072491 -0.000124590 5 6 0.014702175 0.032301245 -0.019417880 6 6 -0.008462967 -0.005727209 0.004290095 7 1 -0.000889465 0.000977831 0.000038116 8 1 -0.001764534 0.000805116 -0.000765028 9 1 0.001672985 -0.000363374 0.000086516 10 1 0.000798247 -0.000639657 -0.000663174 11 1 -0.002669388 -0.005164454 0.000618503 12 1 0.000603226 0.001943243 -0.001017853 13 1 -0.000411631 -0.002374361 0.001308881 14 1 -0.006631166 -0.021838064 0.009199072 15 1 0.004950631 0.004896665 -0.004644795 16 1 -0.004486955 -0.006256557 0.006645544 ------------------------------------------------------------------- Cartesian Forces: Max 0.032301245 RMS 0.007986824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013472217 RMS 0.003794488 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= -1.31D-02 DEPred=-1.60D-02 R= 8.17D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9954D-01 Trust test= 8.17D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00502 0.00502 0.01681 0.01934 Eigenvalues --- 0.03059 0.03197 0.03197 0.03219 0.03752 Eigenvalues --- 0.03905 0.05320 0.05418 0.09497 0.09693 Eigenvalues --- 0.12936 0.13089 0.14905 0.15934 0.15994 Eigenvalues --- 0.16000 0.16000 0.16125 0.21494 0.21997 Eigenvalues --- 0.22233 0.27594 0.28765 0.30370 0.35144 Eigenvalues --- 0.35288 0.35288 0.35288 0.36015 0.36416 Eigenvalues --- 0.36455 0.36568 0.36797 0.36798 0.44601 Eigenvalues --- 0.62849 0.660161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.52734702D-02 EMin= 2.31923104D-03 Quartic linear search produced a step of 1.48913. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.10072311 RMS(Int)= 0.03855470 Iteration 2 RMS(Cart)= 0.03541968 RMS(Int)= 0.00755642 Iteration 3 RMS(Cart)= 0.00188484 RMS(Int)= 0.00739750 Iteration 4 RMS(Cart)= 0.00000589 RMS(Int)= 0.00739750 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00739750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91739 -0.00323 0.00383 -0.01948 -0.01565 2.90174 R2 2.88947 -0.00594 0.02562 -0.05330 -0.02768 2.86179 R3 2.05188 0.00029 -0.00032 0.00146 0.00114 2.05303 R4 2.05108 0.00049 -0.00153 0.00351 0.00199 2.05306 R5 2.87462 -0.00237 0.00351 -0.01430 -0.01080 2.86382 R6 2.04981 0.00075 -0.00341 0.00653 0.00313 2.05294 R7 2.05108 0.00050 -0.00152 0.00355 0.00203 2.05311 R8 2.49139 -0.00235 0.00598 -0.01196 -0.00597 2.48541 R9 2.03158 0.00004 -0.00414 0.00449 0.00035 2.03193 R10 2.02927 0.00004 0.00112 -0.00103 0.00009 2.02936 R11 2.02367 0.00049 -0.01232 0.01481 0.00249 2.02616 R12 2.49699 0.00014 0.01432 -0.01532 -0.00099 2.49600 R13 2.03828 0.00013 0.00583 -0.00562 0.00022 2.03849 R14 2.02855 0.00008 0.00005 0.00026 0.00031 2.02886 R15 2.02930 -0.00097 -0.00394 0.00044 -0.00350 2.02580 A1 2.01403 -0.00221 0.07866 -0.08907 -0.01038 2.00364 A2 1.88985 0.00158 -0.01791 0.03381 0.01595 1.90580 A3 1.89622 0.00191 -0.00843 0.02845 0.01992 1.91614 A4 1.89497 0.00001 -0.02509 0.02066 -0.00451 1.89046 A5 1.89498 -0.00045 -0.02508 0.01646 -0.00897 1.88601 A6 1.86868 -0.00078 -0.00661 -0.00546 -0.01271 1.85597 A7 1.98658 0.00334 0.03778 -0.01468 0.02306 2.00964 A8 1.90786 0.00021 0.00891 0.00234 0.01139 1.91925 A9 1.89707 -0.00048 -0.00717 0.00823 0.00126 1.89834 A10 1.89590 -0.00181 -0.02370 0.00904 -0.01516 1.88074 A11 1.89984 -0.00135 -0.01784 0.00568 -0.01235 1.88748 A12 1.87336 -0.00009 0.00036 -0.01064 -0.01061 1.86275 A13 2.16912 0.01006 0.12038 -0.05738 0.06113 2.23026 A14 1.99721 -0.00289 -0.04171 0.03136 -0.01221 1.98500 A15 2.11250 -0.00692 -0.07332 0.03061 -0.04458 2.06793 A16 2.11860 -0.00012 -0.00869 0.00728 -0.00144 2.11716 A17 2.14290 -0.00005 0.02035 -0.01964 0.00069 2.14358 A18 2.02167 0.00017 -0.01169 0.01235 0.00063 2.02230 A19 2.19556 0.00212 0.03070 0.01269 0.01240 2.20796 A20 2.00898 -0.00588 -0.02417 0.01589 -0.03907 1.96991 A21 2.00619 0.00773 0.07262 0.05761 0.09895 2.10514 A22 2.11630 -0.00106 -0.01211 0.00305 -0.00943 2.10687 A23 2.14356 0.00156 0.02135 -0.00800 0.01299 2.15655 A24 2.02313 -0.00053 -0.00953 0.00473 -0.00516 2.01797 D1 -3.12796 0.00019 0.02030 0.00903 0.02950 -3.09846 D2 1.03206 0.00009 0.01888 0.00568 0.02446 1.05652 D3 -1.00762 0.00035 0.01750 0.01247 0.03011 -0.97752 D4 -1.00074 -0.00010 0.02777 0.00080 0.02862 -0.97212 D5 -3.12390 -0.00020 0.02635 -0.00254 0.02357 -3.10032 D6 1.11961 0.00006 0.02498 0.00424 0.02922 1.14882 D7 1.02308 0.00084 0.00552 0.02760 0.03322 1.05630 D8 -1.10008 0.00074 0.00410 0.02425 0.02817 -1.07191 D9 -3.13976 0.00100 0.00272 0.03104 0.03382 -3.10595 D10 -0.14824 0.00142 0.02278 0.03910 0.06257 -0.08566 D11 3.09286 -0.00100 -0.02243 -0.01563 -0.03874 3.05412 D12 -2.27271 0.00088 0.01094 0.04053 0.05240 -2.22032 D13 0.96839 -0.00155 -0.03428 -0.01419 -0.04892 0.91947 D14 1.98457 0.00203 0.04701 0.02702 0.07447 2.05904 D15 -1.05752 -0.00039 0.00179 -0.02771 -0.02685 -1.08436 D16 -0.20176 0.00614 0.09695 0.12809 0.21734 0.01558 D17 -2.92101 -0.00651 -0.10848 -0.12482 -0.22546 3.13671 D18 1.92802 0.00733 0.11669 0.12782 0.23639 2.16441 D19 -0.79124 -0.00532 -0.08874 -0.12509 -0.20640 -0.99764 D20 -2.32056 0.00549 0.09358 0.12325 0.20933 -2.11123 D21 1.24337 -0.00715 -0.11185 -0.12966 -0.23346 1.00990 D22 3.13930 0.00053 -0.00343 0.00365 0.00121 3.14051 D23 0.00418 0.00085 0.00620 0.00589 0.01308 0.01726 D24 -0.10805 0.00341 0.04844 0.06140 0.10885 0.00080 D25 3.04001 0.00373 0.05807 0.06364 0.12072 -3.12245 D26 -3.13924 0.00237 0.00352 -0.00712 -0.01423 3.12972 D27 0.02447 0.00369 0.03646 0.00512 0.03094 0.05541 D28 -0.41939 0.01215 0.18207 0.23671 0.42942 0.01003 D29 2.74432 0.01347 0.21502 0.24896 0.47460 -3.06427 Item Value Threshold Converged? Maximum Force 0.013472 0.000450 NO RMS Force 0.003794 0.000300 NO Maximum Displacement 0.423529 0.001800 NO RMS Displacement 0.124547 0.001200 NO Predicted change in Energy=-1.267065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582612 0.468571 -0.106121 2 6 0 0.769243 -0.253899 -0.014503 3 6 0 -1.441368 0.062248 -1.285453 4 6 0 -1.127836 -0.755278 -2.266861 5 6 0 1.609829 0.103741 1.194690 6 6 0 1.282548 0.946266 2.157818 7 1 0 -1.146390 0.288333 0.804902 8 1 0 -0.423123 1.541906 -0.159553 9 1 0 1.360876 -0.047793 -0.902020 10 1 0 0.592358 -1.325746 0.001437 11 1 0 -2.417026 0.514193 -1.286412 12 1 0 -1.823100 -0.972228 -3.056030 13 1 0 -0.181964 -1.256744 -2.325715 14 1 0 2.548122 -0.427608 1.224951 15 1 0 1.948244 1.123085 2.981382 16 1 0 0.335896 1.446453 2.211314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535536 0.000000 3 C 1.514393 2.569449 0.000000 4 C 2.542415 2.987207 1.315224 0.000000 5 C 2.575268 1.515467 3.932256 4.496116 0.000000 6 C 2.971941 2.534336 4.478540 5.318175 1.320824 7 H 1.086414 2.152927 2.123137 3.244256 2.789758 8 H 1.086434 2.160485 2.119873 3.196001 2.834640 9 H 2.162690 1.086368 2.830495 2.925237 2.116869 10 H 2.147486 1.086461 2.778247 2.903390 2.121918 11 H 2.181798 3.515684 1.075250 2.057875 4.747620 12 H 3.509512 4.060434 2.085858 1.073893 5.568782 13 H 2.839688 2.692989 2.099520 1.072197 4.177881 14 H 3.518009 2.175048 4.739000 5.080628 1.078723 15 H 4.045528 3.501636 5.551642 6.366676 2.084671 16 H 2.677763 2.834299 4.159576 5.200402 2.111706 6 7 8 9 10 6 C 0.000000 7 H 2.857096 0.000000 8 H 2.938419 1.739176 0.000000 9 H 3.218213 3.051712 2.502209 0.000000 10 H 3.207550 2.504806 3.046399 1.743565 0.000000 11 H 5.073091 2.457463 2.510310 3.838766 3.755039 12 H 6.364736 4.117493 4.082938 3.953737 3.912481 13 H 5.205776 3.621898 3.547232 2.422565 2.453562 14 H 2.087930 3.786613 3.824152 2.465323 2.475612 15 H 1.073627 3.874356 3.957811 4.098386 4.088431 16 H 1.072007 2.348703 2.491231 3.602250 3.554493 11 12 13 14 15 11 H 0.000000 12 H 2.386157 0.000000 13 H 3.035107 1.818691 0.000000 14 H 5.643282 6.142555 4.555004 0.000000 15 H 6.135177 7.420492 6.194081 2.418585 0.000000 16 H 4.547722 6.185159 5.306607 3.062509 1.815830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352469 -0.679634 0.034963 2 6 0 0.357703 0.681386 0.001049 3 6 0 -1.864274 -0.608776 -0.018046 4 6 0 -2.621748 0.466259 0.000605 5 6 0 1.871815 0.617646 -0.005405 6 6 0 2.612269 -0.476103 -0.001511 7 1 0 -0.009418 -1.282453 -0.801231 8 1 0 -0.071917 -1.218522 0.935646 9 1 0 0.054868 1.279207 0.856091 10 1 0 0.037967 1.220456 -0.886402 11 1 0 -2.340700 -1.570766 -0.079343 12 1 0 -3.692397 0.395284 -0.043200 13 1 0 -2.220088 1.459469 0.043131 14 1 0 2.332308 1.592713 -0.034301 15 1 0 3.683910 -0.412892 -0.017760 16 1 0 2.205693 -1.467167 -0.042566 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3465676 1.6703763 1.4824393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9547739270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688498204 A.U. after 13 cycles Convg = 0.3267D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742582 -0.000383323 -0.000701862 2 6 -0.000395529 -0.000400716 0.000807368 3 6 -0.001627927 0.000960999 0.001370185 4 6 0.001085429 -0.002399275 0.000193306 5 6 -0.005568838 0.002103598 0.000699251 6 6 0.004285612 -0.008540326 0.000714623 7 1 -0.000214280 -0.000906071 -0.000331298 8 1 0.001149169 0.000356121 0.000178648 9 1 -0.001220134 0.000313654 -0.000987504 10 1 0.000290137 -0.000515610 -0.000360976 11 1 -0.000993187 0.001246182 -0.000488249 12 1 0.000153514 0.000549895 0.000323448 13 1 0.000785938 0.000377226 -0.000475844 14 1 0.000353045 0.004568853 0.002370038 15 1 0.000269100 0.000662496 -0.000070405 16 1 0.000905369 0.002006297 -0.003240728 ------------------------------------------------------------------- Cartesian Forces: Max 0.008540326 RMS 0.002012960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006991594 RMS 0.001512758 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.01D-02 DEPred=-1.27D-02 R= 7.97D-01 SS= 1.41D+00 RLast= 8.82D-01 DXNew= 8.4853D-01 2.6457D+00 Trust test= 7.97D-01 RLast= 8.82D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00502 0.00502 0.01635 0.02141 Eigenvalues --- 0.03087 0.03197 0.03198 0.03682 0.03768 Eigenvalues --- 0.03805 0.05241 0.05323 0.09680 0.09746 Eigenvalues --- 0.13057 0.13097 0.15253 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16110 0.21348 0.21997 Eigenvalues --- 0.21999 0.26655 0.28614 0.30376 0.35022 Eigenvalues --- 0.35288 0.35288 0.35289 0.35878 0.36416 Eigenvalues --- 0.36467 0.36566 0.36798 0.36798 0.41113 Eigenvalues --- 0.63023 0.652681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.27927227D-04 EMin= 2.32093387D-03 Quartic linear search produced a step of -0.12865. Iteration 1 RMS(Cart)= 0.03722453 RMS(Int)= 0.00113446 Iteration 2 RMS(Cart)= 0.00084207 RMS(Int)= 0.00082600 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00082600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90174 -0.00105 0.00201 -0.00399 -0.00198 2.89976 R2 2.86179 -0.00058 0.00356 -0.00230 0.00126 2.86305 R3 2.05303 -0.00002 -0.00015 0.00001 -0.00013 2.05289 R4 2.05306 0.00051 -0.00026 0.00132 0.00106 2.05412 R5 2.86382 0.00070 0.00139 0.00151 0.00290 2.86671 R6 2.05294 0.00020 -0.00040 0.00055 0.00015 2.05308 R7 2.05311 0.00046 -0.00026 0.00118 0.00092 2.05403 R8 2.48541 0.00137 0.00077 0.00178 0.00255 2.48797 R9 2.03193 0.00143 -0.00004 0.00326 0.00322 2.03514 R10 2.02936 -0.00045 -0.00001 -0.00101 -0.00102 2.02834 R11 2.02616 0.00054 -0.00032 0.00097 0.00065 2.02680 R12 2.49600 -0.00699 0.00013 -0.00917 -0.00905 2.48695 R13 2.03849 -0.00188 -0.00003 -0.00424 -0.00427 2.03422 R14 2.02886 0.00022 -0.00004 0.00054 0.00050 2.02936 R15 2.02580 -0.00003 0.00045 -0.00041 0.00004 2.02584 A1 2.00364 -0.00030 0.00134 -0.00005 0.00128 2.00492 A2 1.90580 0.00031 -0.00205 0.00184 -0.00021 1.90559 A3 1.91614 -0.00094 -0.00256 -0.00675 -0.00931 1.90684 A4 1.89046 -0.00020 0.00058 -0.00231 -0.00174 1.88872 A5 1.88601 0.00078 0.00115 0.00278 0.00392 1.88993 A6 1.85597 0.00041 0.00164 0.00499 0.00665 1.86262 A7 2.00964 -0.00096 -0.00297 -0.00060 -0.00357 2.00607 A8 1.91925 -0.00110 -0.00147 -0.01078 -0.01225 1.90700 A9 1.89834 0.00069 -0.00016 0.00538 0.00521 1.90354 A10 1.88074 0.00124 0.00195 0.00365 0.00558 1.88633 A11 1.88748 0.00036 0.00159 0.00470 0.00629 1.89378 A12 1.86275 -0.00017 0.00137 -0.00234 -0.00096 1.86178 A13 2.23026 -0.00292 -0.00786 -0.00330 -0.01098 2.21928 A14 1.98500 0.00150 0.00157 0.00353 0.00529 1.99029 A15 2.06793 0.00142 0.00573 -0.00024 0.00568 2.07361 A16 2.11716 -0.00050 0.00018 -0.00305 -0.00295 2.11422 A17 2.14358 0.00028 -0.00009 0.00240 0.00223 2.14581 A18 2.02230 0.00024 -0.00008 0.00100 0.00084 2.02314 A19 2.20796 0.00231 -0.00160 0.00978 0.01158 2.21954 A20 1.96991 0.00312 0.00503 0.01315 0.02157 1.99148 A21 2.10514 -0.00542 -0.01273 -0.02367 -0.03299 2.07214 A22 2.10687 0.00141 0.00121 0.00783 0.00792 2.11479 A23 2.15655 -0.00219 -0.00167 -0.00892 -0.01172 2.14483 A24 2.01797 0.00096 0.00066 0.00578 0.00532 2.02328 D1 -3.09846 -0.00016 -0.00380 -0.03552 -0.03931 -3.13777 D2 1.05652 -0.00024 -0.00315 -0.03151 -0.03466 1.02186 D3 -0.97752 0.00018 -0.00387 -0.02574 -0.02961 -1.00713 D4 -0.97212 -0.00039 -0.00368 -0.03718 -0.04084 -1.01296 D5 -3.10032 -0.00047 -0.00303 -0.03316 -0.03620 -3.13652 D6 1.14882 -0.00005 -0.00376 -0.02740 -0.03115 1.11768 D7 1.05630 -0.00025 -0.00427 -0.03394 -0.03821 1.01808 D8 -1.07191 -0.00033 -0.00362 -0.02992 -0.03357 -1.10547 D9 -3.10595 0.00009 -0.00435 -0.02416 -0.02852 -3.13446 D10 -0.08566 0.00031 -0.00805 0.03406 0.02596 -0.05971 D11 3.05412 0.00058 0.00498 0.02748 0.03252 3.08664 D12 -2.22032 0.00027 -0.00674 0.03346 0.02667 -2.19365 D13 0.91947 0.00053 0.00629 0.02688 0.03323 0.95270 D14 2.05904 -0.00051 -0.00958 0.02737 0.01773 2.07677 D15 -1.08436 -0.00025 0.00345 0.02079 0.02429 -1.06007 D16 0.01558 0.00006 -0.02796 0.01012 -0.01709 -0.00151 D17 3.13671 0.00081 0.02900 -0.03223 -0.00396 3.13276 D18 2.16441 -0.00108 -0.03041 -0.00152 -0.03119 2.13323 D19 -0.99764 -0.00033 0.02655 -0.04386 -0.01805 -1.01569 D20 -2.11123 -0.00047 -0.02693 0.00000 -0.02619 -2.13742 D21 1.00990 0.00029 0.03003 -0.04234 -0.01306 0.99685 D22 3.14051 0.00040 -0.00016 0.01056 0.01032 -3.13235 D23 0.01726 -0.00057 -0.00168 -0.01359 -0.01535 0.00190 D24 0.00080 0.00013 -0.01400 0.01741 0.00349 0.00429 D25 -3.12245 -0.00084 -0.01553 -0.00674 -0.02219 3.13854 D26 3.12972 0.00099 0.00183 0.01815 0.02103 -3.13244 D27 0.05541 -0.00256 -0.00398 -0.06964 -0.07255 -0.01714 D28 0.01003 0.00008 -0.05524 0.06306 0.00674 0.01677 D29 -3.06427 -0.00346 -0.06105 -0.02473 -0.08683 3.13208 Item Value Threshold Converged? Maximum Force 0.006992 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.116699 0.001800 NO RMS Displacement 0.037257 0.001200 NO Predicted change in Energy=-5.901465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601713 0.440027 -0.087430 2 6 0 0.753915 -0.274206 -0.004993 3 6 0 -1.448082 0.064313 -1.286558 4 6 0 -1.117274 -0.744507 -2.271314 5 6 0 1.600393 0.097012 1.197902 6 6 0 1.295139 0.950391 2.152112 7 1 0 -1.172887 0.226579 0.811648 8 1 0 -0.439998 1.514740 -0.107412 9 1 0 1.328354 -0.057418 -0.901311 10 1 0 0.589032 -1.348503 0.007493 11 1 0 -2.417823 0.532456 -1.302985 12 1 0 -1.793483 -0.937042 -3.082338 13 1 0 -0.169108 -1.243145 -2.323087 14 1 0 2.544384 -0.418012 1.246955 15 1 0 1.974790 1.147416 2.959888 16 1 0 0.378058 1.505398 2.165256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534488 0.000000 3 C 1.515060 2.570174 0.000000 4 C 2.537376 2.976364 1.316575 0.000000 5 C 2.572744 1.516999 3.932787 4.486573 0.000000 6 C 2.978938 2.538831 4.487187 5.315931 1.316036 7 H 1.086344 2.151803 2.122388 3.232764 2.803045 8 H 1.086995 2.153195 2.123760 3.200839 2.806599 9 H 2.152908 1.086445 2.805677 2.886191 2.122393 10 H 2.150750 1.086948 2.796507 2.910199 2.128248 11 H 2.187321 3.520712 1.076952 2.063910 4.752906 12 H 3.505154 4.049523 2.084907 1.073353 5.559507 13 H 2.831674 2.676635 2.102287 1.072539 4.162274 14 H 3.523456 2.189482 4.753010 5.088473 1.076464 15 H 4.052767 3.507430 5.560707 6.364410 2.085214 16 H 2.677604 2.831650 4.162515 5.194348 2.100816 6 7 8 9 10 6 C 0.000000 7 H 2.900328 0.000000 8 H 2.904245 1.743892 0.000000 9 H 3.215614 3.044846 2.495801 0.000000 10 H 3.222250 2.496379 3.044711 1.743394 0.000000 11 H 5.089052 2.472873 2.511188 3.813546 3.781076 12 H 6.364075 4.111238 4.085748 3.908514 3.923357 13 H 5.194519 3.604751 3.548031 2.381132 2.453055 14 H 2.062147 3.797775 3.804784 2.494755 2.495091 15 H 1.073893 3.920554 3.921028 4.096140 4.106894 16 H 1.072028 2.423440 2.415434 3.570614 3.584021 11 12 13 14 15 11 H 0.000000 12 H 2.390673 0.000000 13 H 3.041395 1.818998 0.000000 14 H 5.659424 6.150549 4.559505 0.000000 15 H 6.151854 7.419794 6.182306 2.389382 0.000000 16 H 4.559853 6.182098 5.291418 3.039038 1.819106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354895 0.681181 0.000657 2 6 0 0.353436 -0.679932 0.017743 3 6 0 -1.868310 0.612211 0.015698 4 6 0 -2.615348 -0.471270 -0.021332 5 6 0 1.868905 -0.612523 0.007971 6 6 0 2.616529 0.470294 -0.014754 7 1 0 -0.032865 1.261973 0.860378 8 1 0 -0.047470 1.234165 -0.883230 9 1 0 0.036189 -1.259931 -0.844416 10 1 0 0.038384 -1.233094 0.898770 11 1 0 -2.350849 1.574103 0.057491 12 1 0 -3.686763 -0.407181 -0.014400 13 1 0 -2.205233 -1.461276 -0.066422 14 1 0 2.351874 -1.574335 0.028828 15 1 0 3.688380 0.405476 -0.028155 16 1 0 2.206438 1.460330 -0.044738 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3783981 1.6705713 1.4831371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0297971575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689015732 A.U. after 12 cycles Convg = 0.7288D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242935 0.000093230 0.000236360 2 6 0.000840201 0.000204052 0.000344803 3 6 0.000388970 0.000223507 0.000230502 4 6 0.000174206 0.000397521 -0.000092774 5 6 -0.001442246 -0.001706201 -0.000675428 6 6 0.001022458 0.002018257 -0.000753192 7 1 -0.000010554 0.000048386 0.000217414 8 1 -0.000191276 -0.000018202 0.000041936 9 1 0.000111318 -0.000020726 -0.000224416 10 1 0.000379162 0.000143209 0.000291015 11 1 0.000152660 -0.000011819 -0.000173021 12 1 -0.000176089 -0.000213331 0.000128104 13 1 -0.000034279 -0.000114394 0.000214566 14 1 0.000241285 -0.000049655 -0.000266565 15 1 -0.000482521 -0.000648115 0.000085255 16 1 -0.000730359 -0.000345718 0.000395441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018257 RMS 0.000554963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001918394 RMS 0.000386717 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.18D-04 DEPred=-5.90D-04 R= 8.77D-01 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.4270D+00 5.5870D-01 Trust test= 8.77D-01 RLast= 1.86D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00487 0.00505 0.01636 0.02130 Eigenvalues --- 0.03096 0.03196 0.03197 0.03734 0.03776 Eigenvalues --- 0.04240 0.05279 0.05354 0.09663 0.09761 Eigenvalues --- 0.12903 0.13070 0.15038 0.15930 0.16000 Eigenvalues --- 0.16000 0.16038 0.16110 0.21244 0.21839 Eigenvalues --- 0.22349 0.26670 0.28645 0.30863 0.35069 Eigenvalues --- 0.35287 0.35288 0.35318 0.35976 0.36416 Eigenvalues --- 0.36464 0.36636 0.36795 0.36867 0.40931 Eigenvalues --- 0.63228 0.650321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.66424044D-05 EMin= 2.36549851D-03 Quartic linear search produced a step of -0.11120. Iteration 1 RMS(Cart)= 0.01778240 RMS(Int)= 0.00012658 Iteration 2 RMS(Cart)= 0.00017392 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89976 0.00009 0.00022 0.00016 0.00038 2.90014 R2 2.86305 -0.00060 -0.00014 -0.00097 -0.00111 2.86194 R3 2.05289 0.00018 0.00001 0.00040 0.00042 2.05331 R4 2.05412 -0.00005 -0.00012 0.00004 -0.00008 2.05404 R5 2.86671 -0.00192 -0.00032 -0.00493 -0.00525 2.86146 R6 2.05308 0.00024 -0.00002 0.00057 0.00055 2.05363 R7 2.05403 -0.00020 -0.00010 -0.00036 -0.00047 2.05357 R8 2.48797 -0.00024 -0.00028 0.00023 -0.00005 2.48791 R9 2.03514 -0.00014 -0.00036 0.00020 -0.00016 2.03499 R10 2.02834 0.00005 0.00011 -0.00005 0.00006 2.02841 R11 2.02680 0.00001 -0.00007 0.00002 -0.00005 2.02676 R12 2.48695 0.00051 0.00101 -0.00079 0.00021 2.48716 R13 2.03422 0.00022 0.00047 -0.00018 0.00029 2.03452 R14 2.02936 -0.00036 -0.00006 -0.00078 -0.00084 2.02853 R15 2.02584 0.00045 0.00000 0.00112 0.00111 2.02695 A1 2.00492 -0.00064 -0.00014 -0.00148 -0.00162 2.00330 A2 1.90559 0.00021 0.00002 0.00108 0.00110 1.90669 A3 1.90684 0.00021 0.00103 -0.00153 -0.00049 1.90634 A4 1.88872 0.00026 0.00019 0.00129 0.00148 1.89020 A5 1.88993 0.00013 -0.00044 0.00027 -0.00017 1.88976 A6 1.86262 -0.00015 -0.00074 0.00052 -0.00021 1.86240 A7 2.00607 -0.00097 0.00040 -0.00492 -0.00452 2.00154 A8 1.90700 0.00022 0.00136 -0.00044 0.00092 1.90792 A9 1.90354 0.00062 -0.00058 0.00377 0.00318 1.90673 A10 1.88633 0.00043 -0.00062 0.00327 0.00266 1.88899 A11 1.89378 -0.00011 -0.00070 -0.00206 -0.00275 1.89102 A12 1.86178 -0.00015 0.00011 0.00073 0.00083 1.86262 A13 2.21928 -0.00030 0.00122 -0.00289 -0.00167 2.21761 A14 1.99029 0.00027 -0.00059 0.00205 0.00146 1.99176 A15 2.07361 0.00003 -0.00063 0.00085 0.00022 2.07382 A16 2.11422 0.00003 0.00033 -0.00044 -0.00011 2.11410 A17 2.14581 -0.00014 -0.00025 -0.00018 -0.00043 2.14538 A18 2.02314 0.00011 -0.00009 0.00066 0.00056 2.02370 A19 2.21954 -0.00059 -0.00129 -0.00028 -0.00158 2.21796 A20 1.99148 0.00009 -0.00240 0.00439 0.00199 1.99346 A21 2.07214 0.00050 0.00367 -0.00404 -0.00038 2.07176 A22 2.11479 -0.00008 -0.00088 0.00099 0.00012 2.11492 A23 2.14483 0.00004 0.00130 -0.00188 -0.00056 2.14427 A24 2.02328 0.00007 -0.00059 0.00128 0.00071 2.02399 D1 -3.13777 0.00010 0.00437 0.00275 0.00712 -3.13065 D2 1.02186 0.00004 0.00385 0.00225 0.00611 1.02797 D3 -1.00713 -0.00025 0.00329 -0.00049 0.00280 -1.00433 D4 -1.01296 0.00016 0.00454 0.00423 0.00877 -1.00420 D5 -3.13652 0.00010 0.00403 0.00373 0.00776 -3.12876 D6 1.11768 -0.00019 0.00346 0.00099 0.00445 1.12213 D7 1.01808 0.00021 0.00425 0.00460 0.00885 1.02694 D8 -1.10547 0.00016 0.00373 0.00410 0.00784 -1.09763 D9 -3.13446 -0.00013 0.00317 0.00137 0.00453 -3.12993 D10 -0.05971 0.00020 -0.00289 0.03079 0.02790 -0.03181 D11 3.08664 0.00012 -0.00362 0.02760 0.02398 3.11062 D12 -2.19365 0.00016 -0.00297 0.02942 0.02645 -2.16720 D13 0.95270 0.00008 -0.00370 0.02623 0.02253 0.97523 D14 2.07677 0.00014 -0.00197 0.02799 0.02602 2.10279 D15 -1.06007 0.00006 -0.00270 0.02480 0.02210 -1.03797 D16 -0.00151 -0.00002 0.00190 -0.00606 -0.00415 -0.00566 D17 3.13276 0.00012 0.00044 0.00449 0.00493 3.13769 D18 2.13323 -0.00007 0.00347 -0.00751 -0.00403 2.12919 D19 -1.01569 0.00007 0.00201 0.00305 0.00505 -1.01064 D20 -2.13742 -0.00008 0.00291 -0.00600 -0.00309 -2.14051 D21 0.99685 0.00007 0.00145 0.00455 0.00599 1.00284 D22 -3.13235 -0.00030 -0.00115 -0.00788 -0.00903 -3.14138 D23 0.00190 0.00014 0.00171 -0.00043 0.00128 0.00318 D24 0.00429 -0.00022 -0.00039 -0.00455 -0.00494 -0.00065 D25 3.13854 0.00022 0.00247 0.00290 0.00536 -3.13928 D26 -3.13244 -0.00055 -0.00234 -0.01040 -0.01273 3.13801 D27 -0.01714 0.00074 0.00807 0.00829 0.01636 -0.00077 D28 0.01677 -0.00070 -0.00075 -0.02142 -0.02218 -0.00541 D29 3.13208 0.00059 0.00966 -0.00273 0.00692 3.13899 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.053404 0.001800 NO RMS Displacement 0.017800 0.001200 NO Predicted change in Energy=-4.678811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596249 0.446281 -0.089201 2 6 0 0.761158 -0.265840 -0.014370 3 6 0 -1.443746 0.072930 -1.287527 4 6 0 -1.122086 -0.754097 -2.260080 5 6 0 1.600299 0.097915 1.192438 6 6 0 1.287871 0.945088 2.150007 7 1 0 -1.164425 0.229726 0.811300 8 1 0 -0.436017 1.521215 -0.106658 9 1 0 1.335630 -0.039459 -0.908645 10 1 0 0.601927 -1.340797 -0.008850 11 1 0 -2.405943 0.555780 -1.313608 12 1 0 -1.800281 -0.950489 -3.068560 13 1 0 -0.183375 -1.271405 -2.298771 14 1 0 2.549135 -0.408648 1.239483 15 1 0 1.957291 1.130113 2.968503 16 1 0 0.362508 1.487187 2.168366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534688 0.000000 3 C 1.514473 2.568520 0.000000 4 C 2.535769 2.971231 1.316547 0.000000 5 C 2.566862 1.514220 3.926457 4.478525 0.000000 6 C 2.968631 2.535409 4.476498 5.305090 1.316150 7 H 1.086565 2.152948 2.123130 3.225380 2.793983 8 H 1.086952 2.152977 2.123088 3.207017 2.803572 9 H 2.153970 1.086736 2.807333 2.894383 2.122139 10 H 2.153074 1.086701 2.796144 2.895596 2.123613 11 H 2.187728 3.520455 1.076869 2.063946 4.747618 12 H 3.503889 4.044477 2.084846 1.073387 5.551505 13 H 2.828977 2.668669 2.101996 1.072513 4.152719 14 H 3.519907 2.188471 4.749821 5.083713 1.076620 15 H 4.041998 3.503848 5.549639 6.353809 2.085014 16 H 2.664453 2.827784 4.147997 5.180589 2.101103 6 7 8 9 10 6 C 0.000000 7 H 2.884031 0.000000 8 H 2.897628 1.743895 0.000000 9 H 3.213560 3.046465 2.493516 0.000000 10 H 3.218144 2.501838 3.045983 1.743970 0.000000 11 H 5.078627 2.482521 2.503878 3.810206 3.787702 12 H 6.353215 4.104940 4.091870 3.915246 3.909574 13 H 5.183535 3.590042 3.559202 2.399483 2.421829 14 H 2.062145 3.792281 3.801000 2.494664 2.493764 15 H 1.073449 3.899914 3.916312 4.097151 4.099639 16 H 1.072616 2.398825 2.411334 3.570099 3.577022 11 12 13 14 15 11 H 0.000000 12 H 2.390717 0.000000 13 H 3.041211 1.819326 0.000000 14 H 5.656960 6.145751 4.553043 0.000000 15 H 6.140370 7.409075 6.172027 2.389054 0.000000 16 H 4.544885 6.168088 5.278554 3.039466 1.819630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351703 -0.680661 0.004609 2 6 0 0.352483 0.682907 -0.003922 3 6 0 -1.864644 -0.613867 -0.008623 4 6 0 -2.611124 0.470483 0.007187 5 6 0 1.865103 0.613342 -0.005726 6 6 0 2.609583 -0.471961 0.005124 7 1 0 -0.028040 -1.256305 -0.858234 8 1 0 -0.042799 -1.237509 0.885497 9 1 0 0.039468 1.254571 0.865684 10 1 0 0.034839 1.244662 -0.878252 11 1 0 -2.347408 -1.576153 -0.032924 12 1 0 -3.682558 0.406796 -0.004345 13 1 0 -2.200064 1.460848 0.029344 14 1 0 2.351356 1.573848 -0.015557 15 1 0 3.681271 -0.410764 -0.000675 16 1 0 2.195749 -1.461451 0.017574 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3566984 1.6775902 1.4881040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2131500596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689060005 A.U. after 12 cycles Convg = 0.4962D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152991 -0.000002220 -0.000403527 2 6 0.000226161 0.000242991 0.000202359 3 6 0.000198751 -0.000004433 0.000167046 4 6 -0.000272362 -0.000148873 0.000147198 5 6 0.000274029 -0.000129830 -0.000238815 6 6 -0.000426629 0.000206389 0.000445651 7 1 0.000004119 -0.000075001 -0.000023607 8 1 -0.000088907 -0.000059775 0.000112564 9 1 -0.000112873 -0.000066308 -0.000090358 10 1 0.000003751 0.000026380 0.000026467 11 1 0.000117948 0.000038331 -0.000149737 12 1 0.000021326 0.000049861 -0.000065367 13 1 0.000033340 0.000089207 -0.000014969 14 1 0.000003474 -0.000285526 -0.000083082 15 1 0.000087296 0.000143779 -0.000168374 16 1 0.000083567 -0.000024972 0.000136552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445651 RMS 0.000169418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000571116 RMS 0.000130147 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 3 4 5 DE= -4.43D-05 DEPred=-4.68D-05 R= 9.46D-01 SS= 1.41D+00 RLast= 7.40D-02 DXNew= 1.4270D+00 2.2192D-01 Trust test= 9.46D-01 RLast= 7.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00239 0.00384 0.00504 0.01649 0.02099 Eigenvalues --- 0.03177 0.03196 0.03533 0.03768 0.03797 Eigenvalues --- 0.04340 0.05341 0.05455 0.09653 0.09775 Eigenvalues --- 0.12749 0.13058 0.15385 0.15914 0.16000 Eigenvalues --- 0.16001 0.16108 0.16175 0.21375 0.21862 Eigenvalues --- 0.23523 0.26719 0.28607 0.31306 0.35025 Eigenvalues --- 0.35281 0.35288 0.35305 0.35914 0.36415 Eigenvalues --- 0.36501 0.36697 0.36789 0.36803 0.41097 Eigenvalues --- 0.63260 0.656701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.88252213D-06. DIIS coeffs: 0.95112 0.04888 Iteration 1 RMS(Cart)= 0.00882397 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00007058 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90014 0.00008 -0.00002 0.00027 0.00025 2.90039 R2 2.86194 -0.00013 0.00005 -0.00070 -0.00064 2.86130 R3 2.05331 -0.00001 -0.00002 0.00008 0.00006 2.05337 R4 2.05404 -0.00007 0.00000 -0.00020 -0.00019 2.05385 R5 2.86146 0.00006 0.00026 -0.00107 -0.00081 2.86065 R6 2.05363 0.00000 -0.00003 0.00014 0.00011 2.05375 R7 2.05357 -0.00003 0.00002 -0.00017 -0.00014 2.05342 R8 2.48791 -0.00010 0.00000 -0.00013 -0.00013 2.48778 R9 2.03499 -0.00008 0.00001 -0.00023 -0.00022 2.03477 R10 2.02841 0.00003 0.00000 0.00008 0.00007 2.02848 R11 2.02676 -0.00001 0.00000 -0.00007 -0.00007 2.02669 R12 2.48716 0.00057 -0.00001 0.00084 0.00083 2.48799 R13 2.03452 0.00013 -0.00001 0.00038 0.00037 2.03489 R14 2.02853 -0.00005 0.00004 -0.00032 -0.00028 2.02825 R15 2.02695 -0.00008 -0.00005 0.00002 -0.00003 2.02692 A1 2.00330 0.00003 0.00008 0.00005 0.00013 2.00343 A2 1.90669 0.00000 -0.00005 0.00024 0.00019 1.90688 A3 1.90634 0.00000 0.00002 -0.00004 -0.00001 1.90633 A4 1.89020 -0.00002 -0.00007 0.00008 0.00001 1.89021 A5 1.88976 0.00000 0.00001 -0.00003 -0.00002 1.88973 A6 1.86240 -0.00001 0.00001 -0.00034 -0.00033 1.86208 A7 2.00154 0.00048 0.00022 0.00144 0.00166 2.00320 A8 1.90792 -0.00021 -0.00004 -0.00089 -0.00094 1.90698 A9 1.90673 -0.00012 -0.00016 0.00013 -0.00003 1.90670 A10 1.88899 -0.00005 -0.00013 0.00105 0.00092 1.88990 A11 1.89102 -0.00016 0.00013 -0.00128 -0.00114 1.88988 A12 1.86262 0.00005 -0.00004 -0.00058 -0.00062 1.86200 A13 2.21761 0.00015 0.00008 0.00085 0.00093 2.21854 A14 1.99176 0.00001 -0.00007 0.00037 0.00030 1.99205 A15 2.07382 -0.00016 -0.00001 -0.00122 -0.00123 2.07259 A16 2.11410 0.00004 0.00001 0.00011 0.00012 2.11422 A17 2.14538 -0.00005 0.00002 -0.00032 -0.00030 2.14508 A18 2.02370 0.00002 -0.00003 0.00021 0.00018 2.02388 A19 2.21796 0.00019 0.00008 0.00057 0.00065 2.21861 A20 1.99346 -0.00031 -0.00010 -0.00149 -0.00158 1.99188 A21 2.07176 0.00011 0.00002 0.00091 0.00093 2.07269 A22 2.11492 -0.00013 -0.00001 -0.00073 -0.00073 2.11419 A23 2.14427 0.00019 0.00003 0.00097 0.00100 2.14528 A24 2.02399 -0.00007 -0.00003 -0.00024 -0.00027 2.02372 D1 -3.13065 0.00000 -0.00035 -0.01164 -0.01199 3.14055 D2 1.02797 -0.00010 -0.00030 -0.01333 -0.01363 1.01435 D3 -1.00433 0.00003 -0.00014 -0.01220 -0.01234 -1.01667 D4 -1.00420 0.00000 -0.00043 -0.01131 -0.01174 -1.01594 D5 -3.12876 -0.00010 -0.00038 -0.01300 -0.01338 3.14104 D6 1.12213 0.00003 -0.00022 -0.01188 -0.01210 1.11003 D7 1.02694 -0.00002 -0.00043 -0.01160 -0.01204 1.01490 D8 -1.09763 -0.00012 -0.00038 -0.01329 -0.01368 -1.11131 D9 -3.12993 0.00001 -0.00022 -0.01217 -0.01239 3.14087 D10 -0.03181 0.00004 -0.00136 0.01781 0.01645 -0.01536 D11 3.11062 0.00008 -0.00117 0.01893 0.01776 3.12838 D12 -2.16720 0.00004 -0.00129 0.01740 0.01611 -2.15109 D13 0.97523 0.00007 -0.00110 0.01852 0.01742 0.99265 D14 2.10279 0.00006 -0.00127 0.01777 0.01650 2.11929 D15 -1.03797 0.00010 -0.00108 0.01889 0.01781 -1.02016 D16 -0.00566 0.00002 0.00020 -0.00094 -0.00074 -0.00640 D17 3.13769 0.00000 -0.00024 0.00065 0.00041 3.13810 D18 2.12919 0.00003 0.00020 -0.00033 -0.00013 2.12906 D19 -1.01064 0.00001 -0.00025 0.00126 0.00102 -1.00962 D20 -2.14051 -0.00002 0.00015 -0.00113 -0.00098 -2.14149 D21 1.00284 -0.00004 -0.00029 0.00047 0.00017 1.00301 D22 -3.14138 0.00009 0.00044 0.00125 0.00169 -3.13969 D23 0.00318 -0.00006 -0.00006 -0.00085 -0.00091 0.00227 D24 -0.00065 0.00005 0.00024 0.00008 0.00032 -0.00033 D25 -3.13928 -0.00009 -0.00026 -0.00202 -0.00228 -3.14156 D26 3.13801 0.00019 0.00062 0.00351 0.00413 -3.14104 D27 -0.00077 0.00003 -0.00080 0.00485 0.00405 0.00328 D28 -0.00541 0.00021 0.00108 0.00185 0.00293 -0.00247 D29 3.13899 0.00006 -0.00034 0.00319 0.00285 -3.14134 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.027184 0.001800 NO RMS Displacement 0.008819 0.001200 NO Predicted change in Energy=-7.768435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600252 0.441263 -0.085987 2 6 0 0.759374 -0.266988 -0.012016 3 6 0 -1.441803 0.075650 -1.290444 4 6 0 -1.121759 -0.754721 -2.260584 5 6 0 1.601079 0.099827 1.191540 6 6 0 1.290773 0.948331 2.149222 7 1 0 -1.171238 0.215341 0.810468 8 1 0 -0.443593 1.516735 -0.093492 9 1 0 1.330324 -0.041541 -0.908851 10 1 0 0.603114 -1.342288 -0.003748 11 1 0 -2.398450 0.568615 -1.325169 12 1 0 -1.795493 -0.943196 -3.074709 13 1 0 -0.187747 -1.280834 -2.292735 14 1 0 2.551001 -0.405453 1.234817 15 1 0 1.964657 1.137468 2.962910 16 1 0 0.363712 1.487290 2.172605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534820 0.000000 3 C 1.514133 2.568455 0.000000 4 C 2.535985 2.971969 1.316478 0.000000 5 C 2.567977 1.513792 3.926825 4.478979 0.000000 6 C 2.971406 2.535811 4.478822 5.307267 1.316589 7 H 1.086599 2.153226 2.122864 3.220998 2.800768 8 H 1.086848 2.153007 2.122697 3.211808 2.799932 9 H 2.153445 1.086795 2.800720 2.889380 2.122483 10 H 2.153115 1.086625 2.801396 2.900643 2.122343 11 H 2.187535 3.520576 1.076752 2.063047 4.748665 12 H 3.503968 4.045330 2.084885 1.073425 5.552069 13 H 2.829402 2.669570 2.101735 1.072476 4.152866 14 H 3.520205 2.187165 4.748777 5.082221 1.076816 15 H 4.044654 3.503624 5.551796 6.355409 2.084860 16 H 2.669201 2.829595 4.152748 5.185210 2.102051 6 7 8 9 10 6 C 0.000000 7 H 2.896729 0.000000 8 H 2.891518 1.743628 0.000000 9 H 3.214533 3.046286 2.497963 0.000000 10 H 3.217933 2.497494 3.045926 1.743557 0.000000 11 H 5.081924 2.488332 2.497484 3.801233 3.795667 12 H 6.355499 4.102012 4.094698 3.908280 3.917064 13 H 5.185189 3.582689 3.567705 2.399068 2.422541 14 H 2.063260 3.797436 3.798264 2.493550 2.491177 15 H 1.073303 3.913714 3.909617 4.096702 4.099273 16 H 1.072598 2.414403 2.405786 3.573098 3.577755 11 12 13 14 15 11 H 0.000000 12 H 2.389565 0.000000 13 H 3.040371 1.819430 0.000000 14 H 5.656801 6.144362 4.550896 0.000000 15 H 6.143933 7.410852 6.172749 2.389709 0.000000 16 H 4.550596 6.172822 5.282602 3.040749 1.819335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352597 -0.681389 0.003132 2 6 0 -0.352865 0.681691 0.006216 3 6 0 1.865200 -0.613354 0.004425 4 6 0 2.611592 0.471014 -0.008286 5 6 0 -1.865110 0.613324 0.003494 6 6 0 -2.611352 -0.471296 -0.007853 7 1 0 0.035915 -1.250758 0.872746 8 1 0 0.037578 -1.245408 -0.870873 9 1 0 -0.035764 1.251466 -0.863224 10 1 0 -0.038712 1.245609 0.880320 11 1 0 2.349187 -1.575141 0.015223 12 1 0 3.683124 0.407309 -0.007699 13 1 0 2.200179 1.461378 -0.019410 14 1 0 -2.349205 1.575173 0.009129 15 1 0 -3.682771 -0.407748 -0.009223 16 1 0 -2.199906 -1.461823 -0.013763 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613597 1.6764448 1.4872579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1880626630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689068115 A.U. after 12 cycles Convg = 0.5365D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019731 0.000023405 -0.000129064 2 6 -0.000088218 -0.000025586 -0.000014347 3 6 0.000046263 0.000086274 -0.000068334 4 6 -0.000034608 -0.000082230 0.000043302 5 6 0.000229403 0.000356472 0.000054100 6 6 -0.000190575 -0.000268443 0.000031342 7 1 0.000021717 -0.000032053 0.000072791 8 1 -0.000055260 -0.000033742 0.000013825 9 1 -0.000010636 0.000013145 0.000048763 10 1 -0.000077886 -0.000080324 -0.000086807 11 1 -0.000011673 0.000040978 0.000024904 12 1 0.000008224 -0.000008889 0.000016407 13 1 0.000026573 -0.000016089 -0.000012493 14 1 -0.000042304 -0.000043055 0.000036565 15 1 0.000077431 0.000057370 0.000024163 16 1 0.000081818 0.000012767 -0.000055117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356472 RMS 0.000091848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000186900 RMS 0.000046404 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 3 4 5 6 DE= -8.11D-06 DEPred=-7.77D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 5.70D-02 DXNew= 1.4270D+00 1.7095D-01 Trust test= 1.04D+00 RLast= 5.70D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00212 0.00324 0.00511 0.01666 0.02338 Eigenvalues --- 0.03183 0.03231 0.03502 0.03787 0.03793 Eigenvalues --- 0.04392 0.05331 0.05417 0.09660 0.09785 Eigenvalues --- 0.13016 0.13079 0.15418 0.15969 0.16000 Eigenvalues --- 0.16002 0.16108 0.16355 0.21377 0.21881 Eigenvalues --- 0.23411 0.26764 0.28702 0.31727 0.35018 Eigenvalues --- 0.35257 0.35301 0.35434 0.36000 0.36414 Eigenvalues --- 0.36505 0.36695 0.36797 0.37165 0.41139 Eigenvalues --- 0.63638 0.664581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.64448123D-07. DIIS coeffs: 1.05819 -0.02275 -0.03544 Iteration 1 RMS(Cart)= 0.01001936 RMS(Int)= 0.00003690 Iteration 2 RMS(Cart)= 0.00005386 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90039 -0.00003 0.00003 -0.00004 -0.00001 2.90038 R2 2.86130 -0.00003 -0.00008 -0.00041 -0.00049 2.86081 R3 2.05337 0.00006 0.00002 0.00020 0.00022 2.05359 R4 2.05385 -0.00004 -0.00001 -0.00017 -0.00019 2.05366 R5 2.86065 0.00019 -0.00023 0.00021 -0.00002 2.86063 R6 2.05375 -0.00004 0.00003 -0.00006 -0.00003 2.05371 R7 2.05342 0.00009 -0.00002 0.00022 0.00019 2.05362 R8 2.48778 0.00003 -0.00001 0.00001 0.00000 2.48778 R9 2.03477 0.00003 -0.00002 0.00005 0.00003 2.03479 R10 2.02848 -0.00002 0.00001 -0.00003 -0.00003 2.02845 R11 2.02669 0.00003 -0.00001 0.00011 0.00011 2.02679 R12 2.48799 -0.00012 0.00006 -0.00005 0.00000 2.48799 R13 2.03489 -0.00002 0.00003 0.00003 0.00006 2.03495 R14 2.02825 0.00008 -0.00005 0.00011 0.00006 2.02831 R15 2.02692 -0.00007 0.00004 -0.00015 -0.00011 2.02681 A1 2.00343 -0.00002 -0.00005 -0.00031 -0.00036 2.00307 A2 1.90688 -0.00003 0.00005 -0.00027 -0.00022 1.90666 A3 1.90633 0.00003 -0.00002 0.00028 0.00026 1.90659 A4 1.89021 0.00002 0.00005 0.00012 0.00018 1.89039 A5 1.88973 0.00001 -0.00001 0.00037 0.00036 1.89010 A6 1.86208 -0.00001 -0.00003 -0.00019 -0.00021 1.86186 A7 2.00320 0.00005 -0.00006 0.00053 0.00046 2.00367 A8 1.90698 -0.00001 -0.00002 -0.00068 -0.00071 1.90627 A9 1.90670 -0.00007 0.00011 -0.00025 -0.00014 1.90656 A10 1.88990 -0.00003 0.00015 0.00026 0.00041 1.89031 A11 1.88988 0.00005 -0.00016 0.00043 0.00027 1.89015 A12 1.86200 0.00001 -0.00001 -0.00033 -0.00033 1.86167 A13 2.21854 -0.00003 0.00000 -0.00034 -0.00034 2.21820 A14 1.99205 -0.00002 0.00007 0.00014 0.00021 1.99226 A15 2.07259 0.00005 -0.00006 0.00020 0.00014 2.07273 A16 2.11422 0.00000 0.00000 0.00002 0.00003 2.11425 A17 2.14508 0.00001 -0.00003 -0.00007 -0.00011 2.14497 A18 2.02388 -0.00001 0.00003 0.00005 0.00008 2.02396 A19 2.21861 -0.00001 -0.00002 0.00016 0.00014 2.21875 A20 1.99188 0.00000 -0.00002 -0.00010 -0.00013 1.99176 A21 2.07269 0.00000 0.00004 -0.00005 -0.00001 2.07268 A22 2.11419 0.00001 -0.00004 -0.00009 -0.00013 2.11405 A23 2.14528 -0.00002 0.00004 0.00000 0.00003 2.14531 A24 2.02372 0.00002 0.00001 0.00010 0.00011 2.02382 D1 3.14055 0.00001 -0.00045 0.00481 0.00437 -3.13826 D2 1.01435 0.00002 -0.00058 0.00463 0.00405 1.01840 D3 -1.01667 0.00006 -0.00062 0.00555 0.00493 -1.01174 D4 -1.01594 0.00000 -0.00037 0.00456 0.00418 -1.01175 D5 3.14104 0.00001 -0.00050 0.00437 0.00387 -3.13828 D6 1.11003 0.00005 -0.00055 0.00529 0.00474 1.11477 D7 1.01490 -0.00001 -0.00039 0.00434 0.00395 1.01885 D8 -1.11131 0.00000 -0.00052 0.00415 0.00363 -1.10767 D9 3.14087 0.00004 -0.00056 0.00507 0.00451 -3.13781 D10 -0.01536 0.00004 0.00195 0.01458 0.01653 0.00117 D11 3.12838 0.00000 0.00188 0.01274 0.01462 -3.14018 D12 -2.15109 0.00007 0.00188 0.01505 0.01692 -2.13416 D13 0.99265 0.00003 0.00181 0.01320 0.01501 1.00767 D14 2.11929 0.00006 0.00188 0.01501 0.01689 2.13618 D15 -1.02016 0.00002 0.00182 0.01316 0.01498 -1.00517 D16 -0.00640 0.00004 -0.00019 0.00337 0.00318 -0.00323 D17 3.13810 -0.00002 0.00020 0.00138 0.00158 3.13967 D18 2.12906 0.00003 -0.00015 0.00304 0.00289 2.13195 D19 -1.00962 -0.00003 0.00024 0.00105 0.00129 -1.00834 D20 -2.14149 0.00006 -0.00017 0.00301 0.00285 -2.13864 D21 1.00301 -0.00001 0.00022 0.00102 0.00125 1.00426 D22 -3.13969 -0.00003 -0.00022 -0.00126 -0.00148 -3.14117 D23 0.00227 -0.00002 -0.00001 -0.00178 -0.00178 0.00048 D24 -0.00033 0.00001 -0.00016 0.00066 0.00050 0.00017 D25 -3.14156 0.00002 0.00006 0.00014 0.00020 -3.14136 D26 -3.14104 0.00002 -0.00021 0.00098 0.00077 -3.14027 D27 0.00328 -0.00010 0.00082 -0.00268 -0.00186 0.00142 D28 -0.00247 0.00009 -0.00062 0.00305 0.00243 -0.00004 D29 -3.14134 -0.00003 0.00041 -0.00061 -0.00020 -3.14153 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.032480 0.001800 NO RMS Displacement 0.010019 0.001200 NO Predicted change in Energy=-2.762854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598815 0.445339 -0.088604 2 6 0 0.762190 -0.260416 -0.016319 3 6 0 -1.439946 0.079177 -1.292862 4 6 0 -1.125293 -0.762749 -2.254771 5 6 0 1.602013 0.101744 1.189944 6 6 0 1.287946 0.942194 2.153487 7 1 0 -1.168726 0.217050 0.808074 8 1 0 -0.444506 1.521061 -0.094621 9 1 0 1.333146 -0.029153 -0.911647 10 1 0 0.608040 -1.336153 -0.014181 11 1 0 -2.391783 0.580887 -1.334336 12 1 0 -1.798483 -0.951752 -3.069206 13 1 0 -0.196213 -1.298022 -2.279619 14 1 0 2.553479 -0.400906 1.230648 15 1 0 1.961327 1.128989 2.968172 16 1 0 0.359321 1.478209 2.179666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534813 0.000000 3 C 1.513873 2.567935 0.000000 4 C 2.535535 2.970791 1.316478 0.000000 5 C 2.568343 1.513781 3.926620 4.477902 0.000000 6 C 2.972155 2.535893 4.479231 5.306910 1.316590 7 H 1.086713 2.153146 2.122852 3.216040 2.799306 8 H 1.086750 2.153116 2.122666 3.216443 2.802286 9 H 2.152909 1.086778 2.801268 2.895872 2.122760 10 H 2.153080 1.086727 2.798649 2.890239 2.122604 11 H 2.187454 3.520299 1.076766 2.063142 4.748892 12 H 3.503578 4.044145 2.084889 1.073411 5.550999 13 H 2.828771 2.667899 2.101723 1.072532 4.151003 14 H 3.520442 2.187094 4.748265 5.080595 1.076848 15 H 4.045440 3.503650 5.552222 6.354922 2.084810 16 H 2.670186 2.829748 4.153686 5.185577 2.102020 6 7 8 9 10 6 C 0.000000 7 H 2.893304 0.000000 8 H 2.896630 1.743502 0.000000 9 H 3.215681 3.045887 2.496145 0.000000 10 H 3.217440 2.499088 3.045980 1.743409 0.000000 11 H 5.082899 2.493625 2.492530 3.798146 3.796945 12 H 6.355281 4.098292 4.098318 3.913228 3.907979 13 H 5.183987 3.574224 3.575345 2.412533 2.404265 14 H 2.063280 3.796742 3.799764 2.493360 2.491790 15 H 1.073334 3.910868 3.914391 4.097426 4.099114 16 H 1.072539 2.409713 2.412542 3.574450 3.577074 11 12 13 14 15 11 H 0.000000 12 H 2.389720 0.000000 13 H 3.040458 1.819511 0.000000 14 H 5.656737 6.142618 4.548362 0.000000 15 H 6.145043 7.410505 6.171278 2.389605 0.000000 16 H 4.552140 6.173451 5.282168 3.040729 1.819373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352932 0.681993 0.001090 2 6 0 -0.352529 -0.681082 0.002403 3 6 0 1.865251 0.613418 -0.000217 4 6 0 2.610861 -0.471561 -0.001558 5 6 0 -1.864794 -0.613412 -0.000864 6 6 0 -2.611709 0.470805 -0.001229 7 1 0 0.036090 1.248429 -0.870522 8 1 0 0.037914 1.249089 0.872979 9 1 0 -0.037988 -1.245901 0.875976 10 1 0 -0.034573 -1.249658 -0.867425 11 1 0 2.349804 1.574997 0.000251 12 1 0 3.682427 -0.408654 -0.002021 13 1 0 2.198609 -1.461698 -0.002307 14 1 0 -2.348327 -1.575595 -0.001792 15 1 0 -3.683112 0.406465 -0.002466 16 1 0 -2.200922 1.461559 -0.000422 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614883 1.6766988 1.4874252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1964430222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070104 A.U. after 12 cycles Convg = 0.5595D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071392 0.000032103 0.000090495 2 6 -0.000121196 -0.000074968 -0.000091651 3 6 -0.000056654 -0.000002378 -0.000098133 4 6 0.000011658 -0.000028939 -0.000024758 5 6 0.000152992 0.000179753 0.000120638 6 6 -0.000031807 -0.000105461 -0.000108281 7 1 -0.000021979 -0.000024322 0.000005059 8 1 0.000005744 0.000000546 0.000015028 9 1 0.000020582 -0.000004536 0.000022780 10 1 -0.000010026 -0.000003921 0.000036840 11 1 -0.000004526 0.000023068 0.000023740 12 1 0.000004901 -0.000016044 0.000009925 13 1 -0.000020293 0.000013515 -0.000038505 14 1 -0.000035342 0.000015604 0.000008529 15 1 0.000014366 -0.000005826 0.000059725 16 1 0.000020188 0.000001806 -0.000031430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179753 RMS 0.000058759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000140283 RMS 0.000042014 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 3 4 5 6 7 DE= -1.99D-06 DEPred=-2.76D-06 R= 7.20D-01 SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.4270D+00 1.2451D-01 Trust test= 7.20D-01 RLast= 4.15D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00167 0.00457 0.00517 0.01681 0.02280 Eigenvalues --- 0.03174 0.03247 0.03524 0.03790 0.03803 Eigenvalues --- 0.04316 0.05333 0.05467 0.09659 0.09822 Eigenvalues --- 0.13012 0.13078 0.15397 0.15976 0.16000 Eigenvalues --- 0.16003 0.16108 0.16418 0.21369 0.21886 Eigenvalues --- 0.24284 0.26786 0.28739 0.31362 0.35133 Eigenvalues --- 0.35236 0.35309 0.35408 0.36048 0.36420 Eigenvalues --- 0.36539 0.36678 0.36797 0.37069 0.42069 Eigenvalues --- 0.63863 0.665521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.53626914D-07. DIIS coeffs: 0.79077 0.25481 -0.05905 0.01348 Iteration 1 RMS(Cart)= 0.00262318 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90038 0.00001 0.00001 -0.00001 0.00000 2.90038 R2 2.86081 0.00014 0.00009 0.00020 0.00029 2.86110 R3 2.05359 0.00002 -0.00005 0.00012 0.00007 2.05366 R4 2.05366 0.00000 0.00003 -0.00004 -0.00001 2.05365 R5 2.86063 0.00013 0.00004 0.00027 0.00031 2.86094 R6 2.05371 -0.00001 0.00000 -0.00003 -0.00002 2.05369 R7 2.05362 0.00001 -0.00004 0.00008 0.00004 2.05366 R8 2.48778 0.00006 -0.00001 0.00007 0.00006 2.48785 R9 2.03479 0.00001 -0.00001 0.00005 0.00004 2.03483 R10 2.02845 -0.00001 0.00001 -0.00003 -0.00002 2.02843 R11 2.02679 -0.00002 -0.00002 -0.00001 -0.00003 2.02676 R12 2.48799 -0.00013 0.00003 -0.00021 -0.00018 2.48782 R13 2.03495 -0.00004 0.00000 -0.00008 -0.00008 2.03487 R14 2.02831 0.00005 -0.00001 0.00014 0.00013 2.02843 R15 2.02681 -0.00002 0.00001 -0.00005 -0.00004 2.02676 A1 2.00307 0.00011 0.00010 0.00021 0.00031 2.00339 A2 1.90666 -0.00003 0.00004 -0.00017 -0.00013 1.90653 A3 1.90659 -0.00003 -0.00005 0.00003 -0.00001 1.90657 A4 1.89039 -0.00003 -0.00006 -0.00001 -0.00007 1.89032 A5 1.89010 -0.00004 -0.00007 -0.00001 -0.00009 1.89001 A6 1.86186 0.00002 0.00003 -0.00007 -0.00004 1.86183 A7 2.00367 -0.00005 0.00004 -0.00032 -0.00028 2.00338 A8 1.90627 0.00004 0.00009 0.00010 0.00019 1.90647 A9 1.90656 0.00001 -0.00001 0.00008 0.00007 1.90662 A10 1.89031 -0.00002 -0.00008 -0.00019 -0.00027 1.89004 A11 1.89015 0.00002 -0.00007 0.00020 0.00013 1.89028 A12 1.86167 0.00000 0.00003 0.00016 0.00019 1.86186 A13 2.21820 0.00009 0.00014 0.00012 0.00026 2.21846 A14 1.99226 -0.00007 -0.00005 -0.00025 -0.00030 1.99196 A15 2.07273 -0.00001 -0.00009 0.00013 0.00004 2.07277 A16 2.11425 -0.00001 0.00000 -0.00004 -0.00004 2.11421 A17 2.14497 0.00004 0.00001 0.00015 0.00017 2.14514 A18 2.02396 -0.00003 -0.00002 -0.00011 -0.00013 2.02383 A19 2.21875 -0.00007 0.00002 -0.00031 -0.00029 2.21846 A20 1.99176 0.00004 -0.00007 0.00019 0.00012 1.99188 A21 2.07268 0.00003 0.00005 0.00012 0.00017 2.07285 A22 2.11405 0.00003 -0.00001 0.00014 0.00013 2.11419 A23 2.14531 -0.00003 0.00005 -0.00023 -0.00018 2.14513 A24 2.02382 0.00001 -0.00004 0.00009 0.00005 2.02387 D1 -3.13826 -0.00002 -0.00156 -0.00270 -0.00425 3.14067 D2 1.01840 0.00000 -0.00155 -0.00230 -0.00386 1.01454 D3 -1.01174 -0.00003 -0.00163 -0.00259 -0.00422 -1.01596 D4 -1.01175 -0.00002 -0.00153 -0.00270 -0.00423 -1.01598 D5 -3.13828 0.00001 -0.00152 -0.00230 -0.00383 3.14108 D6 1.11477 -0.00002 -0.00160 -0.00259 -0.00420 1.11058 D7 1.01885 -0.00003 -0.00149 -0.00286 -0.00435 1.01450 D8 -1.10767 0.00000 -0.00149 -0.00246 -0.00395 -1.11163 D9 -3.13781 -0.00003 -0.00157 -0.00275 -0.00432 3.14105 D10 0.00117 -0.00001 -0.00308 0.00310 0.00001 0.00118 D11 -3.14018 -0.00001 -0.00257 0.00216 -0.00041 -3.14060 D12 -2.13416 -0.00001 -0.00316 0.00318 0.00002 -2.13414 D13 1.00767 -0.00002 -0.00265 0.00225 -0.00040 1.00726 D14 2.13618 0.00000 -0.00313 0.00328 0.00015 2.13633 D15 -1.00517 0.00000 -0.00262 0.00234 -0.00028 -1.00545 D16 -0.00323 0.00001 -0.00064 0.00199 0.00135 -0.00188 D17 3.13967 -0.00002 -0.00038 0.00022 -0.00015 3.13952 D18 2.13195 0.00001 -0.00056 0.00176 0.00120 2.13315 D19 -1.00834 -0.00001 -0.00029 -0.00001 -0.00030 -1.00864 D20 -2.13864 0.00002 -0.00060 0.00195 0.00135 -2.13729 D21 1.00426 -0.00001 -0.00033 0.00018 -0.00015 1.00411 D22 -3.14117 -0.00001 0.00051 -0.00118 -0.00067 3.14135 D23 0.00048 -0.00002 0.00031 -0.00087 -0.00056 -0.00008 D24 0.00017 -0.00001 -0.00002 -0.00020 -0.00023 -0.00005 D25 -3.14136 -0.00002 -0.00022 0.00010 -0.00012 -3.14147 D26 -3.14027 -0.00004 0.00020 -0.00162 -0.00142 3.14149 D27 0.00142 -0.00004 0.00035 -0.00158 -0.00123 0.00020 D28 -0.00004 -0.00001 -0.00008 0.00022 0.00014 0.00010 D29 -3.14153 -0.00001 0.00008 0.00026 0.00034 -3.14120 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007455 0.001800 NO RMS Displacement 0.002623 0.001200 NO Predicted change in Energy=-5.582576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599263 0.443397 -0.087439 2 6 0 0.761666 -0.262494 -0.015047 3 6 0 -1.439733 0.079424 -1.293013 4 6 0 -1.124878 -0.760870 -2.256329 5 6 0 1.602618 0.102412 1.189807 6 6 0 1.288514 0.944047 2.152176 7 1 0 -1.169892 0.213624 0.808448 8 1 0 -0.444924 1.519118 -0.091503 9 1 0 1.332042 -0.033098 -0.911209 10 1 0 0.607357 -1.338221 -0.010429 11 1 0 -2.391571 0.581231 -1.333779 12 1 0 -1.798010 -0.948604 -3.071092 13 1 0 -0.195810 -1.296087 -2.282118 14 1 0 2.554009 -0.400244 1.231055 15 1 0 1.961851 1.132103 2.966696 16 1 0 0.359722 1.479763 2.177600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534812 0.000000 3 C 1.514026 2.568319 0.000000 4 C 2.535866 2.971662 1.316513 0.000000 5 C 2.568250 1.513945 3.926936 4.478878 0.000000 6 C 2.971570 2.535777 4.478865 5.307177 1.316497 7 H 1.086750 2.153078 2.122961 3.216290 2.800823 8 H 1.086745 2.153102 2.122733 3.216700 2.800221 9 H 2.153041 1.086765 2.800210 2.894039 2.122697 10 H 2.153143 1.086748 2.800949 2.894485 2.122860 11 H 2.187402 3.520486 1.076785 2.063212 4.748820 12 H 3.503833 4.045009 2.084890 1.073400 5.551952 13 H 2.829345 2.669211 2.101833 1.072516 4.152639 14 H 3.520409 2.187290 4.748787 5.081940 1.076805 15 H 4.044917 3.503731 5.551939 6.355410 2.084861 16 H 2.669102 2.829261 4.152607 5.184998 2.101813 6 7 8 9 10 6 C 0.000000 7 H 2.895321 0.000000 8 H 2.893028 1.743504 0.000000 9 H 3.215748 3.045942 2.497780 0.000000 10 H 3.217077 2.497477 3.046023 1.743537 0.000000 11 H 5.081982 2.493345 2.492452 3.797533 3.798568 12 H 6.355414 4.098309 4.098591 3.911582 3.912192 13 H 5.185015 3.574865 3.575784 2.410159 2.409860 14 H 2.063264 3.797745 3.798251 2.493450 2.492095 15 H 1.073401 3.912729 3.910872 4.097865 4.098832 16 H 1.072516 2.411930 2.407868 3.574198 3.576287 11 12 13 14 15 11 H 0.000000 12 H 2.389763 0.000000 13 H 3.040565 1.819415 0.000000 14 H 5.656891 6.144041 4.550431 0.000000 15 H 6.144088 7.410855 6.172653 2.389809 0.000000 16 H 4.550467 6.172644 5.282333 3.040603 1.819438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352711 -0.681535 0.001217 2 6 0 -0.352771 0.681528 0.000220 3 6 0 1.865203 -0.613405 -0.000084 4 6 0 2.611437 0.471188 -0.000693 5 6 0 -1.865183 0.613398 0.000250 6 6 0 -2.611403 -0.471184 -0.000946 7 1 0 0.037241 -1.247337 0.873784 8 1 0 0.036142 -1.249223 -0.869718 9 1 0 -0.036858 1.247488 -0.872103 10 1 0 -0.036652 1.249046 0.871433 11 1 0 2.349190 -1.575290 -0.000347 12 1 0 3.682954 0.407646 -0.001393 13 1 0 2.199906 1.461608 -0.000377 14 1 0 -2.349103 1.575338 0.001583 15 1 0 -3.682921 -0.407618 -0.000699 16 1 0 -2.199856 -1.461598 -0.001941 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615717 1.6764944 1.4872666 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1890814471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070579 A.U. after 13 cycles Convg = 0.2046D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038744 0.000030379 0.000022129 2 6 -0.000037550 0.000008505 -0.000092260 3 6 -0.000032354 -0.000041828 -0.000028174 4 6 0.000001261 0.000003854 0.000024370 5 6 0.000034679 -0.000030223 0.000073881 6 6 -0.000008419 -0.000020975 0.000010157 7 1 -0.000011861 -0.000006347 -0.000011613 8 1 0.000003477 -0.000003448 -0.000009841 9 1 -0.000000940 -0.000006829 0.000004420 10 1 0.000001815 0.000010271 0.000017759 11 1 0.000001218 0.000006472 0.000009813 12 1 0.000003169 0.000004825 -0.000007396 13 1 -0.000001655 0.000003261 -0.000003851 14 1 -0.000001488 0.000023207 -0.000009518 15 1 0.000000182 0.000011502 0.000000295 16 1 0.000009722 0.000007375 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092260 RMS 0.000023889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076469 RMS 0.000012620 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.75D-07 DEPred=-5.58D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 1.29D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00202 0.00436 0.00595 0.01679 0.02320 Eigenvalues --- 0.03182 0.03237 0.03520 0.03788 0.03952 Eigenvalues --- 0.04345 0.05349 0.05501 0.09663 0.09820 Eigenvalues --- 0.13017 0.13190 0.15384 0.15872 0.16002 Eigenvalues --- 0.16008 0.16108 0.16379 0.21388 0.21796 Eigenvalues --- 0.24348 0.26785 0.28660 0.31075 0.35058 Eigenvalues --- 0.35239 0.35305 0.35423 0.35804 0.36412 Eigenvalues --- 0.36505 0.36666 0.36791 0.36888 0.40839 Eigenvalues --- 0.64009 0.666091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.89681184D-08. DIIS coeffs: 0.83737 0.13651 -0.00282 0.01448 0.01447 Iteration 1 RMS(Cart)= 0.00071387 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90038 0.00000 -0.00001 0.00000 -0.00001 2.90036 R2 2.86110 0.00003 0.00000 0.00010 0.00010 2.86120 R3 2.05366 0.00000 -0.00002 0.00002 -0.00001 2.05365 R4 2.05365 0.00000 0.00001 -0.00001 0.00000 2.05365 R5 2.86094 0.00008 0.00005 0.00020 0.00025 2.86119 R6 2.05369 -0.00001 -0.00001 -0.00001 -0.00001 2.05368 R7 2.05366 -0.00001 0.00000 -0.00003 -0.00003 2.05363 R8 2.48785 -0.00002 -0.00001 -0.00002 -0.00002 2.48783 R9 2.03483 0.00000 0.00000 0.00000 0.00001 2.03483 R10 2.02843 0.00000 0.00000 0.00000 0.00001 2.02844 R11 2.02676 0.00000 0.00000 -0.00001 -0.00001 2.02675 R12 2.48782 0.00001 0.00000 -0.00001 -0.00001 2.48781 R13 2.03487 -0.00001 0.00000 -0.00004 -0.00004 2.03483 R14 2.02843 0.00000 0.00000 0.00002 0.00002 2.02845 R15 2.02676 0.00000 -0.00001 -0.00001 -0.00001 2.02675 A1 2.00339 0.00001 -0.00002 0.00004 0.00002 2.00341 A2 1.90653 0.00001 0.00001 0.00001 0.00001 1.90655 A3 1.90657 0.00000 0.00000 0.00005 0.00005 1.90662 A4 1.89032 -0.00002 -0.00001 -0.00019 -0.00020 1.89011 A5 1.89001 0.00000 0.00001 0.00003 0.00003 1.89005 A6 1.86183 0.00001 0.00002 0.00006 0.00009 1.86191 A7 2.00338 0.00002 0.00005 -0.00004 0.00001 2.00340 A8 1.90647 0.00000 0.00000 0.00012 0.00012 1.90659 A9 1.90662 0.00000 -0.00005 0.00001 -0.00004 1.90658 A10 1.89004 0.00000 -0.00003 0.00010 0.00007 1.89011 A11 1.89028 -0.00002 0.00004 -0.00026 -0.00021 1.89007 A12 1.86186 0.00000 -0.00002 0.00007 0.00006 1.86191 A13 2.21846 0.00000 -0.00004 0.00003 -0.00001 2.21845 A14 1.99196 -0.00001 0.00001 -0.00010 -0.00008 1.99187 A15 2.07277 0.00001 0.00002 0.00007 0.00009 2.07286 A16 2.11421 0.00000 0.00000 0.00001 0.00001 2.11422 A17 2.14514 0.00000 -0.00001 0.00003 0.00002 2.14515 A18 2.02383 0.00000 0.00001 -0.00003 -0.00003 2.02381 A19 2.21846 0.00001 0.00005 -0.00007 -0.00002 2.21844 A20 1.99188 0.00000 0.00000 0.00001 0.00001 1.99188 A21 2.07285 -0.00001 -0.00005 0.00006 0.00001 2.07286 A22 2.11419 0.00001 0.00000 0.00004 0.00005 2.11423 A23 2.14513 0.00000 0.00001 -0.00001 0.00000 2.14513 A24 2.02387 -0.00001 -0.00001 -0.00004 -0.00005 2.02383 D1 3.14067 0.00002 0.00082 0.00020 0.00102 -3.14150 D2 1.01454 0.00001 0.00083 0.00000 0.00083 1.01537 D3 -1.01596 0.00000 0.00087 -0.00016 0.00072 -1.01524 D4 -1.01598 0.00001 0.00079 -0.00001 0.00078 -1.01520 D5 3.14108 -0.00001 0.00080 -0.00021 0.00059 -3.14151 D6 1.11058 -0.00001 0.00084 -0.00037 0.00048 1.11105 D7 1.01450 0.00001 0.00082 0.00010 0.00092 1.01542 D8 -1.11163 0.00000 0.00083 -0.00010 0.00073 -1.11089 D9 3.14105 0.00000 0.00088 -0.00026 0.00062 -3.14151 D10 0.00118 -0.00001 -0.00131 0.00015 -0.00116 0.00002 D11 -3.14060 0.00000 -0.00118 0.00027 -0.00090 -3.14150 D12 -2.13414 0.00000 -0.00129 0.00026 -0.00104 -2.13518 D13 1.00726 0.00000 -0.00116 0.00037 -0.00078 1.00648 D14 2.13633 0.00000 -0.00132 0.00027 -0.00105 2.13528 D15 -1.00545 0.00000 -0.00118 0.00038 -0.00080 -1.00625 D16 -0.00188 0.00000 -0.00022 0.00096 0.00073 -0.00114 D17 3.13952 0.00001 -0.00010 0.00106 0.00096 3.14048 D18 2.13315 0.00001 -0.00021 0.00116 0.00095 2.13410 D19 -1.00864 0.00001 -0.00009 0.00126 0.00118 -1.00746 D20 -2.13729 0.00000 -0.00022 0.00117 0.00095 -2.13635 D21 1.00411 0.00001 -0.00010 0.00127 0.00117 1.00528 D22 3.14135 0.00001 0.00023 0.00010 0.00032 -3.14151 D23 -0.00008 0.00000 0.00015 -0.00011 0.00003 -0.00004 D24 -0.00005 0.00001 0.00009 -0.00003 0.00006 0.00001 D25 -3.14147 -0.00001 0.00000 -0.00023 -0.00023 3.14148 D26 3.14149 0.00001 0.00028 -0.00004 0.00024 -3.14146 D27 0.00020 0.00000 -0.00011 0.00003 -0.00008 0.00012 D28 0.00010 0.00000 0.00015 -0.00015 0.00000 0.00010 D29 -3.14120 -0.00001 -0.00023 -0.00008 -0.00031 -3.14150 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002504 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-6.892051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598941 0.443958 -0.087868 2 6 0 0.761790 -0.262276 -0.015228 3 6 0 -1.439899 0.079197 -1.292930 4 6 0 -1.125071 -0.761108 -2.256230 5 6 0 1.602679 0.102397 1.189909 6 6 0 1.288265 0.943499 2.152636 7 1 0 -1.169503 0.214949 0.808254 8 1 0 -0.444340 1.519638 -0.092809 9 1 0 1.332422 -0.033223 -0.911307 10 1 0 0.607149 -1.337940 -0.010370 11 1 0 -2.391945 0.580646 -1.333319 12 1 0 -1.798414 -0.949217 -3.070735 13 1 0 -0.195709 -1.295787 -2.282422 14 1 0 2.554309 -0.399788 1.230837 15 1 0 1.961578 1.131619 2.967173 16 1 0 0.359327 1.478938 2.178234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534806 0.000000 3 C 1.514080 2.568377 0.000000 4 C 2.535900 2.971728 1.316501 0.000000 5 C 2.568366 1.514079 3.927125 4.479077 0.000000 6 C 2.971690 2.535883 4.479043 5.307350 1.316492 7 H 1.086747 2.153081 2.122855 3.216476 2.800593 8 H 1.086744 2.153134 2.122804 3.216455 2.800754 9 H 2.153117 1.086759 2.800721 2.894460 2.122861 10 H 2.153095 1.086734 2.800651 2.894340 2.122809 11 H 2.187395 3.520501 1.076788 2.063259 4.748939 12 H 3.503879 4.045078 2.084888 1.073403 5.552153 13 H 2.829377 2.669291 2.101829 1.072512 4.152854 14 H 3.520494 2.187399 4.748951 5.082128 1.076785 15 H 4.045047 3.503876 5.552127 6.355608 2.084892 16 H 2.669209 2.829324 4.152766 5.185143 2.101803 6 7 8 9 10 6 C 0.000000 7 H 2.894611 0.000000 8 H 2.894111 1.743557 0.000000 9 H 3.216160 3.045998 2.497638 0.000000 10 H 3.216750 2.497619 3.046010 1.743558 0.000000 11 H 5.082075 2.492876 2.492737 3.798136 3.798122 12 H 6.355593 4.098458 4.098390 3.912072 3.911990 13 H 5.185202 3.575314 3.575309 2.410229 2.410099 14 H 2.063250 3.797796 3.798438 2.493223 2.492420 15 H 1.073411 3.912146 3.911840 4.098207 4.098654 16 H 1.072509 2.410775 2.409393 3.574745 3.575780 11 12 13 14 15 11 H 0.000000 12 H 2.389848 0.000000 13 H 3.040600 1.819399 0.000000 14 H 5.656994 6.144233 4.550649 0.000000 15 H 6.144181 7.411056 6.172879 2.389854 0.000000 16 H 4.550542 6.172799 5.282481 3.040578 1.819413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352742 -0.681516 0.000335 2 6 0 -0.352755 0.681534 -0.000046 3 6 0 1.865288 -0.613397 0.000150 4 6 0 2.611518 0.471184 -0.000269 5 6 0 -1.865300 0.613396 0.000271 6 6 0 -2.611497 -0.471197 -0.000375 7 1 0 0.036861 -1.247947 0.872341 8 1 0 0.036747 -1.248579 -0.871216 9 1 0 -0.036958 1.247971 -0.872093 10 1 0 -0.036675 1.248589 0.871465 11 1 0 2.349187 -1.575330 0.000330 12 1 0 3.683040 0.407650 -0.000438 13 1 0 2.200008 1.461608 -0.000572 14 1 0 -2.349220 1.575314 0.001094 15 1 0 -3.683028 -0.407702 -0.000185 16 1 0 -2.199933 -1.461597 -0.001124 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615915 1.6763664 1.4871671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1845411723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070658 A.U. after 7 cycles Convg = 0.9747D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009682 0.000000900 0.000011652 2 6 -0.000010328 0.000000448 -0.000014744 3 6 -0.000000418 -0.000003692 -0.000012203 4 6 0.000002425 0.000011112 0.000000988 5 6 0.000005515 0.000000199 0.000002381 6 6 0.000001100 0.000001132 0.000005388 7 1 -0.000000500 0.000000829 -0.000003637 8 1 0.000001637 -0.000002535 -0.000001839 9 1 -0.000001068 -0.000001528 0.000010037 10 1 -0.000002982 -0.000003042 0.000000432 11 1 0.000000067 -0.000002924 0.000003625 12 1 -0.000002044 -0.000002752 0.000000233 13 1 -0.000001003 -0.000003020 0.000003726 14 1 0.000003267 0.000004022 -0.000006193 15 1 -0.000004838 -0.000003042 -0.000000863 16 1 -0.000000511 0.000003891 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014744 RMS 0.000005077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009806 RMS 0.000003024 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -7.89D-08 DEPred=-6.89D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.17D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00206 0.00355 0.00538 0.01691 0.02345 Eigenvalues --- 0.03183 0.03279 0.03463 0.03778 0.04214 Eigenvalues --- 0.04498 0.05308 0.05509 0.09658 0.09784 Eigenvalues --- 0.12988 0.13375 0.15356 0.15791 0.16003 Eigenvalues --- 0.16008 0.16109 0.16445 0.21394 0.21843 Eigenvalues --- 0.24275 0.26720 0.28188 0.31353 0.35190 Eigenvalues --- 0.35248 0.35317 0.35503 0.35880 0.36419 Eigenvalues --- 0.36535 0.36710 0.36795 0.37102 0.41293 Eigenvalues --- 0.64062 0.666451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.15103 -0.12010 -0.02168 -0.01782 0.00857 Iteration 1 RMS(Cart)= 0.00032396 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90036 -0.00001 0.00000 -0.00003 -0.00004 2.90033 R2 2.86120 0.00000 0.00003 0.00001 0.00004 2.86123 R3 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05365 R4 2.05365 0.00000 0.00000 -0.00001 -0.00001 2.05364 R5 2.86119 0.00001 0.00005 0.00001 0.00007 2.86126 R6 2.05368 -0.00001 0.00000 -0.00003 -0.00003 2.05364 R7 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R8 2.48783 -0.00001 0.00000 -0.00001 -0.00001 2.48781 R9 2.03483 0.00000 0.00000 -0.00001 0.00000 2.03483 R10 2.02844 0.00000 0.00000 0.00001 0.00001 2.02844 R11 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 R12 2.48781 0.00001 -0.00001 0.00002 0.00001 2.48782 R13 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R14 2.02845 0.00000 0.00001 -0.00002 -0.00001 2.02844 R15 2.02675 0.00000 0.00000 0.00001 0.00000 2.02675 A1 2.00341 0.00000 0.00001 -0.00002 -0.00001 2.00340 A2 1.90655 0.00000 -0.00001 0.00003 0.00003 1.90658 A3 1.90662 0.00000 0.00001 -0.00002 -0.00001 1.90661 A4 1.89011 0.00000 -0.00003 -0.00001 -0.00004 1.89007 A5 1.89005 0.00000 0.00001 0.00000 0.00001 1.89005 A6 1.86191 0.00000 0.00001 0.00002 0.00003 1.86194 A7 2.00340 0.00000 -0.00002 0.00002 0.00000 2.00340 A8 1.90659 0.00000 0.00003 -0.00001 0.00001 1.90660 A9 1.90658 0.00000 -0.00001 0.00001 0.00001 1.90659 A10 1.89011 0.00000 0.00000 -0.00005 -0.00005 1.89006 A11 1.89007 0.00000 -0.00002 0.00001 0.00000 1.89006 A12 1.86191 0.00000 0.00002 0.00001 0.00003 1.86194 A13 2.21845 0.00000 0.00000 0.00000 0.00000 2.21845 A14 1.99187 0.00000 -0.00002 0.00000 -0.00002 1.99185 A15 2.07286 0.00000 0.00003 0.00000 0.00003 2.07289 A16 2.11422 0.00000 0.00000 0.00001 0.00001 2.11424 A17 2.14515 0.00000 0.00001 -0.00002 -0.00001 2.14514 A18 2.02381 0.00000 -0.00001 0.00001 0.00000 2.02381 A19 2.21844 0.00000 -0.00002 0.00002 0.00000 2.21844 A20 1.99188 0.00000 0.00002 -0.00004 -0.00002 1.99186 A21 2.07286 0.00000 0.00000 0.00002 0.00002 2.07288 A22 2.11423 0.00000 0.00002 -0.00001 0.00000 2.11424 A23 2.14513 0.00000 -0.00001 0.00003 0.00002 2.14515 A24 2.02383 0.00000 0.00000 -0.00002 -0.00002 2.02380 D1 -3.14150 0.00000 0.00017 -0.00016 0.00000 -3.14149 D2 1.01537 0.00000 0.00016 -0.00011 0.00005 1.01543 D3 -1.01524 0.00000 0.00013 -0.00012 0.00001 -1.01523 D4 -1.01520 0.00000 0.00013 -0.00016 -0.00004 -1.01523 D5 -3.14151 0.00000 0.00012 -0.00011 0.00001 -3.14150 D6 1.11105 0.00000 0.00009 -0.00012 -0.00003 1.11103 D7 1.01542 0.00000 0.00014 -0.00013 0.00001 1.01543 D8 -1.11089 0.00000 0.00014 -0.00008 0.00006 -1.11083 D9 -3.14151 0.00000 0.00011 -0.00009 0.00002 -3.14149 D10 0.00002 0.00000 -0.00016 0.00007 -0.00009 -0.00007 D11 -3.14150 0.00000 -0.00017 -0.00002 -0.00019 3.14149 D12 -2.13518 0.00000 -0.00014 0.00005 -0.00009 -2.13527 D13 1.00648 0.00000 -0.00014 -0.00005 -0.00019 1.00629 D14 2.13528 0.00000 -0.00014 0.00004 -0.00010 2.13517 D15 -1.00625 0.00000 -0.00014 -0.00006 -0.00020 -1.00645 D16 -0.00114 0.00000 0.00019 0.00054 0.00073 -0.00042 D17 3.14048 0.00000 0.00015 0.00058 0.00073 3.14121 D18 2.13410 0.00000 0.00021 0.00050 0.00071 2.13481 D19 -1.00746 0.00000 0.00017 0.00054 0.00071 -1.00675 D20 -2.13635 0.00000 0.00022 0.00049 0.00071 -2.13563 D21 1.00528 0.00000 0.00018 0.00054 0.00072 1.00599 D22 -3.14151 0.00000 0.00000 -0.00012 -0.00012 3.14155 D23 -0.00004 0.00000 -0.00002 0.00006 0.00004 0.00000 D24 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D25 3.14148 0.00000 -0.00002 0.00017 0.00015 -3.14156 D26 -3.14146 0.00000 -0.00004 -0.00005 -0.00009 -3.14155 D27 0.00012 0.00000 -0.00010 -0.00001 -0.00011 0.00001 D28 0.00010 0.00000 0.00000 -0.00010 -0.00009 0.00000 D29 -3.14150 0.00000 -0.00006 -0.00005 -0.00012 3.14156 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-8.397749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5141 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0725 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7869 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2371 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.2415 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.2956 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.2918 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.6798 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.7861 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.2394 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.2391 -DE/DX = 0.0 ! ! A10 A(5,2,9) 108.2954 -DE/DX = 0.0 ! ! A11 A(5,2,10) 108.2928 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.6799 -DE/DX = 0.0 ! ! A13 A(1,3,4) 127.108 -DE/DX = 0.0 ! ! A14 A(1,3,11) 114.126 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.766 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1361 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.9083 -DE/DX = 0.0 ! ! A18 A(12,4,13) 115.9556 -DE/DX = 0.0 ! ! A19 A(2,5,6) 127.1072 -DE/DX = 0.0 ! ! A20 A(2,5,14) 114.1266 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.7662 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.1367 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.9067 -DE/DX = 0.0 ! ! A24 A(15,6,16) 115.9567 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9945 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 58.1766 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -58.1692 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -58.1666 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -179.9954 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 63.6587 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 58.1793 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -63.6496 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -179.9954 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 0.0013 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 180.0053 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) -122.3369 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 57.667 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 122.3423 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -57.6538 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -0.0655 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) 179.9362 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) 122.275 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) -57.7233 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) -122.4037 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) 57.5981 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) 180.0046 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) -0.0025 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.0004 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -180.0066 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) -179.9925 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) 0.0069 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.0057 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 180.005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598941 0.443958 -0.087868 2 6 0 0.761790 -0.262276 -0.015228 3 6 0 -1.439899 0.079197 -1.292930 4 6 0 -1.125071 -0.761108 -2.256230 5 6 0 1.602679 0.102397 1.189909 6 6 0 1.288265 0.943499 2.152636 7 1 0 -1.169503 0.214949 0.808254 8 1 0 -0.444340 1.519638 -0.092809 9 1 0 1.332422 -0.033223 -0.911307 10 1 0 0.607149 -1.337940 -0.010370 11 1 0 -2.391945 0.580646 -1.333319 12 1 0 -1.798414 -0.949217 -3.070735 13 1 0 -0.195709 -1.295787 -2.282422 14 1 0 2.554309 -0.399788 1.230837 15 1 0 1.961578 1.131619 2.967173 16 1 0 0.359327 1.478938 2.178234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534806 0.000000 3 C 1.514080 2.568377 0.000000 4 C 2.535900 2.971728 1.316501 0.000000 5 C 2.568366 1.514079 3.927125 4.479077 0.000000 6 C 2.971690 2.535883 4.479043 5.307350 1.316492 7 H 1.086747 2.153081 2.122855 3.216476 2.800593 8 H 1.086744 2.153134 2.122804 3.216455 2.800754 9 H 2.153117 1.086759 2.800721 2.894460 2.122861 10 H 2.153095 1.086734 2.800651 2.894340 2.122809 11 H 2.187395 3.520501 1.076788 2.063259 4.748939 12 H 3.503879 4.045078 2.084888 1.073403 5.552153 13 H 2.829377 2.669291 2.101829 1.072512 4.152854 14 H 3.520494 2.187399 4.748951 5.082128 1.076785 15 H 4.045047 3.503876 5.552127 6.355608 2.084892 16 H 2.669209 2.829324 4.152766 5.185143 2.101803 6 7 8 9 10 6 C 0.000000 7 H 2.894611 0.000000 8 H 2.894111 1.743557 0.000000 9 H 3.216160 3.045998 2.497638 0.000000 10 H 3.216750 2.497619 3.046010 1.743558 0.000000 11 H 5.082075 2.492876 2.492737 3.798136 3.798122 12 H 6.355593 4.098458 4.098390 3.912072 3.911990 13 H 5.185202 3.575314 3.575309 2.410229 2.410099 14 H 2.063250 3.797796 3.798438 2.493223 2.492420 15 H 1.073411 3.912146 3.911840 4.098207 4.098654 16 H 1.072509 2.410775 2.409393 3.574745 3.575780 11 12 13 14 15 11 H 0.000000 12 H 2.389848 0.000000 13 H 3.040600 1.819399 0.000000 14 H 5.656994 6.144233 4.550649 0.000000 15 H 6.144181 7.411056 6.172879 2.389854 0.000000 16 H 4.550542 6.172799 5.282481 3.040578 1.819413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352742 -0.681516 0.000335 2 6 0 -0.352755 0.681534 -0.000046 3 6 0 1.865288 -0.613397 0.000150 4 6 0 2.611518 0.471184 -0.000269 5 6 0 -1.865300 0.613396 0.000271 6 6 0 -2.611497 -0.471197 -0.000375 7 1 0 0.036861 -1.247947 0.872341 8 1 0 0.036747 -1.248579 -0.871216 9 1 0 -0.036958 1.247971 -0.872093 10 1 0 -0.036675 1.248589 0.871465 11 1 0 2.349187 -1.575330 0.000330 12 1 0 3.683040 0.407650 -0.000438 13 1 0 2.200008 1.461608 -0.000572 14 1 0 -2.349220 1.575314 0.001094 15 1 0 -3.683028 -0.407702 -0.000185 16 1 0 -2.199933 -1.461597 -0.001124 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615915 1.6763664 1.4871671 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51286 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40717 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89315 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08905 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46118 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51820 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02910 2.21540 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433070 0.253796 0.277194 -0.070120 -0.068929 -0.005777 2 C 0.253796 5.433063 -0.068927 -0.005776 0.277196 -0.070123 3 C 0.277194 -0.068927 5.232689 0.547287 0.003223 0.000026 4 C -0.070120 -0.005776 0.547287 5.208947 0.000026 -0.000006 5 C -0.068929 0.277196 0.003223 0.000026 5.232697 0.547282 6 C -0.005777 -0.070123 0.000026 -0.000006 0.547282 5.208953 7 H 0.384244 -0.043999 -0.048078 0.000963 -0.000249 0.000901 8 H 0.384248 -0.043986 -0.048094 0.000963 -0.000254 0.000895 9 H -0.043992 0.384240 -0.000249 0.000898 -0.048081 0.000958 10 H -0.043993 0.384253 -0.000254 0.000898 -0.048089 0.000968 11 H -0.042503 0.002377 0.404360 -0.044731 -0.000038 0.000003 12 H 0.002532 0.000057 -0.051214 0.397390 0.000000 0.000000 13 H -0.002792 0.000772 -0.051205 0.399104 0.000024 -0.000001 14 H 0.002377 -0.042502 -0.000038 0.000003 0.404360 -0.044731 15 H 0.000057 0.002532 0.000000 0.000000 -0.051214 0.397390 16 H 0.000772 -0.002792 0.000024 -0.000001 -0.051210 0.399106 7 8 9 10 11 12 1 C 0.384244 0.384248 -0.043992 -0.043993 -0.042503 0.002532 2 C -0.043999 -0.043986 0.384240 0.384253 0.002377 0.000057 3 C -0.048078 -0.048094 -0.000249 -0.000254 0.404360 -0.051214 4 C 0.000963 0.000963 0.000898 0.000898 -0.044731 0.397390 5 C -0.000249 -0.000254 -0.048081 -0.048089 -0.000038 0.000000 6 C 0.000901 0.000895 0.000958 0.000968 0.000003 0.000000 7 H 0.508615 -0.029543 0.003389 -0.002966 -0.000714 -0.000051 8 H -0.029543 0.508645 -0.002966 0.003388 -0.000714 -0.000051 9 H 0.003389 -0.002966 0.508616 -0.029543 -0.000004 -0.000017 10 H -0.002966 0.003388 -0.029543 0.508642 -0.000004 -0.000017 11 H -0.000714 -0.000714 -0.000004 -0.000004 0.462465 -0.002738 12 H -0.000051 -0.000051 -0.000017 -0.000017 -0.002738 0.465046 13 H 0.000052 0.000052 0.000415 0.000414 0.002247 -0.022283 14 H -0.000004 -0.000004 -0.000710 -0.000718 0.000000 0.000000 15 H -0.000017 -0.000017 -0.000051 -0.000051 0.000000 0.000000 16 H 0.000413 0.000416 0.000052 0.000052 0.000004 0.000000 13 14 15 16 1 C -0.002792 0.002377 0.000057 0.000772 2 C 0.000772 -0.042502 0.002532 -0.002792 3 C -0.051205 -0.000038 0.000000 0.000024 4 C 0.399104 0.000003 0.000000 -0.000001 5 C 0.000024 0.404360 -0.051214 -0.051210 6 C -0.000001 -0.044731 0.397390 0.399106 7 H 0.000052 -0.000004 -0.000017 0.000413 8 H 0.000052 -0.000004 -0.000017 0.000416 9 H 0.000415 -0.000710 -0.000051 0.000052 10 H 0.000414 -0.000718 -0.000051 0.000052 11 H 0.002247 0.000000 0.000000 0.000004 12 H -0.022283 0.000000 0.000000 0.000000 13 H 0.465836 0.000004 0.000000 0.000000 14 H 0.000004 0.462463 -0.002738 0.002247 15 H 0.000000 -0.002738 0.465043 -0.022282 16 H 0.000000 0.002247 -0.022282 0.465836 Mulliken atomic charges: 1 1 C -0.460182 2 C -0.460179 3 C -0.196742 4 C -0.435843 5 C -0.196743 6 C -0.435842 7 H 0.227045 8 H 0.227022 9 H 0.227046 10 H 0.227021 11 H 0.219991 12 H 0.211346 13 H 0.207362 14 H 0.219991 15 H 0.211346 16 H 0.207362 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006115 2 C -0.006113 3 C 0.023249 4 C -0.017135 5 C 0.023248 6 C -0.017134 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3120 YY= -35.9384 ZZ= -42.4110 XY= -0.3892 XZ= -0.0013 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5752 YY= 2.9487 ZZ= -3.5239 XY= -0.3892 XZ= -0.0013 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0001 ZZZ= 0.0012 XYY= 0.0002 XXY= 0.0002 XXZ= -0.0005 XZZ= -0.0001 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4172 YYYY= -164.3777 ZZZZ= -56.7002 XXXY= 0.1430 XXXZ= -0.0204 YYYX= -3.2400 YYYZ= 0.0070 ZZZX= -0.0011 ZZZY= -0.0016 XXYY= -168.3134 XXZZ= -184.6224 YYZZ= -37.7090 XXYZ= 0.0080 YYXZ= -0.0017 ZZXY= -0.1448 N-N= 2.171845411723D+02 E-N=-9.725151361854D+02 KE= 2.312754991062D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||anti 3 opt||0,1|C,-0.598940811,0.443957779 4,-0.087867621|C,0.761789777,-0.2622763477,-0.015227769|C,-1.439899335 3,0.0791972081,-1.2929300585|C,-1.1250706487,-0.7611076195,-2.25622970 32|C,1.6026787342,0.1023966933,1.1899088323|C,1.2882650716,0.943498788 5,2.1526359718|H,-1.1695029457,0.2149486237,0.8082535782|H,-0.44433955 22,1.5196376118,-0.0928091774|H,1.3324216089,-0.0332231055,-0.91130702 04|H,0.6071488832,-1.3379401549,-0.0103701777|H,-2.3919447531,0.580645 7915,-1.3333191163|H,-1.7984140724,-0.9492170042,-3.0707346114|H,-0.19 57088186,-1.295786884,-2.2824216871|H,2.5543093624,-0.3997881714,1.230 8372502|H,1.9615781564,1.1316191576,2.9671728455|H,0.3593272436,1.4789 377233,2.178233744||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6890707 |RMSD=9.747e-009|RMSF=5.077e-006|Dipole=0.0000052,0.0000091,-0.0000047 |Quadrupole=0.9852495,-0.6573801,-0.3278694,-1.7834158,0.3236655,1.403 4288|PG=C01 [X(C6H10)]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 20:44:39 2009.