Entering Link 1 = C:\G03W\l1.exe PID= 4080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Feb-2011 ****************************************** %chk=jyx_anti1_opt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- jyx anti3 optimasation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 C 6 B8 2 A7 1 D6 0 C 9 B9 6 A8 2 D7 0 H 9 B10 6 A9 2 D8 0 H 10 B11 9 A10 6 D9 0 H 10 B12 9 A11 6 D10 0 C 9 B13 6 A12 2 D11 0 H 14 B14 9 A13 6 D12 0 H 14 B15 9 A14 6 D13 0 Variables: B1 1.36111 B2 1.07842 B3 1.08608 B4 1.07386 B5 1.55407 B6 1.07304 B7 1.07155 B8 2.50818 B9 1.35705 B10 1.07285 B11 1.06825 B12 1.06481 B13 1.55061 B14 1.07935 B15 1.06237 A1 118.67351 A2 119.54936 A3 119.33213 A4 121.74105 A5 109.69452 A6 109.00842 A7 147.27136 A8 87.35977 A9 147.64664 A10 118.57203 A11 120.82101 A12 35.9903 A13 110.00167 A14 109.38444 D1 -179.94845 D2 4.85017 D3 -176.07663 D4 -85.01032 D5 155.87763 D6 40.77584 D7 -159.69562 D8 50.08301 D9 -162.1827 D10 17.36522 D11 -5.66915 D12 119.73894 D13 -121.22418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3611 estimate D2E/DX2 ! ! R2 R(1,3) 1.0784 estimate D2E/DX2 ! ! R3 R(1,4) 1.0861 estimate D2E/DX2 ! ! R4 R(2,5) 1.0739 estimate D2E/DX2 ! ! R5 R(2,6) 1.5541 estimate D2E/DX2 ! ! R6 R(6,7) 1.073 estimate D2E/DX2 ! ! R7 R(6,8) 1.0716 estimate D2E/DX2 ! ! R8 R(6,14) 1.5497 estimate D2E/DX2 ! ! R9 R(9,10) 1.3571 estimate D2E/DX2 ! ! R10 R(9,11) 1.0728 estimate D2E/DX2 ! ! R11 R(9,14) 1.5506 estimate D2E/DX2 ! ! R12 R(10,12) 1.0683 estimate D2E/DX2 ! ! R13 R(10,13) 1.0648 estimate D2E/DX2 ! ! R14 R(14,15) 1.0793 estimate D2E/DX2 ! ! R15 R(14,16) 1.0624 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.6735 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.5494 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7771 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.3321 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.7411 estimate D2E/DX2 ! ! A6 A(5,2,6) 118.9205 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.6945 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.0084 estimate D2E/DX2 ! ! A9 A(2,6,14) 111.3535 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.8636 estimate D2E/DX2 ! ! A11 A(7,6,14) 110.1629 estimate D2E/DX2 ! ! A12 A(8,6,14) 107.6959 estimate D2E/DX2 ! ! A13 A(10,9,11) 120.1917 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.3709 estimate D2E/DX2 ! ! A15 A(11,9,14) 120.4333 estimate D2E/DX2 ! ! A16 A(9,10,12) 118.572 estimate D2E/DX2 ! ! A17 A(9,10,13) 120.821 estimate D2E/DX2 ! ! A18 A(12,10,13) 120.6054 estimate D2E/DX2 ! ! A19 A(6,14,9) 107.9963 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.7336 estimate D2E/DX2 ! ! A21 A(6,14,16) 111.256 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.0017 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.3844 estimate D2E/DX2 ! ! A24 A(15,14,16) 108.4643 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 4.8502 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -176.0766 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -175.0983 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 3.9749 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -85.0103 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 155.8776 estimate D2E/DX2 ! ! D7 D(1,2,6,14) 37.2003 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 94.0666 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -25.0455 estimate D2E/DX2 ! ! D10 D(5,2,6,14) -143.7227 estimate D2E/DX2 ! ! D11 D(2,6,14,9) 176.7126 estimate D2E/DX2 ! ! D12 D(2,6,14,15) 56.8046 estimate D2E/DX2 ! ! D13 D(2,6,14,16) -63.2334 estimate D2E/DX2 ! ! D14 D(7,6,14,9) -61.3478 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 178.7443 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 58.7063 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 57.252 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -62.6559 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 177.3061 estimate D2E/DX2 ! ! D20 D(11,9,10,12) -0.0907 estimate D2E/DX2 ! ! D21 D(11,9,10,13) 179.4573 estimate D2E/DX2 ! ! D22 D(14,9,10,12) -179.3597 estimate D2E/DX2 ! ! D23 D(14,9,10,13) 0.1882 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 30.1337 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 149.8726 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -91.0905 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -149.1335 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -29.3946 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 89.6423 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361113 3 1 0 0.946171 0.000000 -0.517445 4 1 0 -0.944815 0.000850 -0.535626 5 1 0 0.932834 0.079155 1.887166 6 6 0 -1.318535 -0.090429 2.178678 7 1 0 -1.740328 0.889446 2.294192 8 1 0 -1.101020 -0.490533 3.148639 9 6 0 -3.587110 -1.133750 2.415376 10 6 0 -3.922099 -0.077382 3.198612 11 1 0 -4.173412 -2.031851 2.441104 12 1 0 -4.776978 -0.162855 3.833466 13 1 0 -3.342282 0.815656 3.187400 14 6 0 -2.341002 -1.035264 1.497822 15 1 0 -1.902091 -2.012369 1.365113 16 1 0 -2.632615 -0.665255 0.545625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361113 0.000000 3 H 1.078420 2.103382 0.000000 4 H 1.086080 2.119031 1.891073 0.000000 5 H 2.106618 1.073861 2.405951 3.066205 0.000000 6 C 2.548205 1.554067 3.522236 2.741431 2.276488 7 H 3.013830 2.165755 3.989197 3.070881 2.822771 8 H 3.371468 2.155950 4.227504 3.720170 2.460167 9 C 4.470658 3.906945 5.517016 4.120370 4.709568 10 C 5.061618 4.331888 6.124959 4.776492 5.031378 11 H 5.244499 4.765728 6.252324 4.839074 5.553102 12 H 6.127112 5.381317 7.191063 5.813883 6.037268 13 H 4.689953 3.895057 5.725557 4.502519 4.528759 14 C 2.965726 2.563347 3.992315 2.675402 3.480161 15 H 3.087250 2.769042 3.963111 2.929545 3.561434 16 H 2.769645 2.835180 3.792148 2.112219 3.881534 6 7 8 9 10 6 C 0.000000 7 H 1.073037 0.000000 8 H 1.071551 1.744459 0.000000 9 C 2.508182 2.742008 2.670589 0.000000 10 C 2.796245 2.552030 2.851610 1.357052 0.000000 11 H 3.462414 3.804662 3.509396 1.072846 2.111143 12 H 3.834632 3.563418 3.753535 2.090312 1.068252 13 H 2.435993 1.835626 2.594395 2.110958 1.064815 14 C 1.549747 2.167838 2.135295 1.550610 2.511990 15 H 2.167090 3.051211 2.477634 2.171247 3.344597 16 H 2.173498 2.504148 3.025227 2.150934 3.007775 11 12 13 14 15 11 H 0.000000 12 H 2.407511 0.000000 13 H 3.058762 1.852899 0.000000 14 C 2.289256 3.485730 2.698729 0.000000 15 H 2.513371 4.216450 3.659591 1.079347 0.000000 16 H 2.799014 3.957348 3.110579 1.062367 1.737798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538017 0.404053 -0.399927 2 6 0 -1.845119 -0.565807 0.257257 3 1 0 -3.606980 0.456362 -0.267370 4 1 0 -2.006401 1.101131 -1.041048 5 1 0 -2.381529 -1.301406 0.826760 6 6 0 -0.294911 -0.651671 0.189369 7 1 0 -0.000975 -1.197329 -0.686569 8 1 0 0.064299 -1.168766 1.056434 9 6 0 1.888997 0.581802 0.197346 10 6 0 2.439269 -0.515849 -0.380541 11 1 0 2.514886 1.313483 0.670530 12 1 0 3.501090 -0.629625 -0.353112 13 1 0 1.826931 -1.252581 -0.845404 14 6 0 0.348532 0.758164 0.181425 15 1 0 0.030918 1.308641 1.053828 16 1 0 0.065258 1.305941 -0.683629 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0582901 1.7309921 1.5890705 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 217.2128904058 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.671353598 A.U. after 12 cycles Convg = 0.5787D-08 -V/T = 2.0028 S**2 = 0.0000 ********************************************************************** 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 -- -11.17944 -11.17910 -11.16789 -11.16771 -11.16287 Alpha occ. eigenvalues -- -11.15847 -1.09478 -1.03577 -0.95803 -0.87874 Alpha occ. eigenvalues -- -0.76657 -0.72967 -0.65999 -0.64301 -0.60031 Alpha occ. eigenvalues -- -0.57735 -0.56707 -0.50938 -0.49498 -0.48838 Alpha occ. eigenvalues -- -0.46290 -0.35601 -0.34778 Alpha virt. eigenvalues -- 0.17196 0.18693 0.28314 0.29105 0.29677 Alpha virt. eigenvalues -- 0.29743 0.34064 0.36568 0.38231 0.38608 Alpha virt. eigenvalues -- 0.40139 0.42295 0.43936 0.50069 0.52644 Alpha virt. eigenvalues -- 0.55206 0.59927 0.87999 0.92607 0.93935 Alpha virt. eigenvalues -- 0.94422 0.98181 1.00232 1.01468 1.06944 Alpha virt. eigenvalues -- 1.08544 1.09321 1.10248 1.10648 1.13394 Alpha virt. eigenvalues -- 1.17106 1.19831 1.31486 1.32714 1.34100 Alpha virt. eigenvalues -- 1.39112 1.39387 1.39796 1.41167 1.44449 Alpha virt. eigenvalues -- 1.45810 1.50757 1.58073 1.63062 1.69272 Alpha virt. eigenvalues -- 1.74543 1.82272 2.02632 2.05411 2.16573 Alpha virt. eigenvalues -- 2.57898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241705 0.526902 0.394032 0.396929 -0.041775 -0.078976 2 C 0.526902 5.272586 -0.051424 -0.053169 0.401384 0.274948 3 H 0.394032 -0.051424 0.460827 -0.016759 -0.001480 0.002322 4 H 0.396929 -0.053169 -0.016759 0.461732 0.001918 -0.001795 5 H -0.041775 0.401384 -0.001480 0.001918 0.448477 -0.032193 6 C -0.078976 0.274948 0.002322 -0.001795 -0.032193 5.442688 7 H -0.000145 -0.043316 -0.000054 0.000219 0.001004 0.383381 8 H 0.002515 -0.040650 -0.000041 0.000036 -0.001795 0.385947 9 C 0.000113 0.004649 0.000000 0.000009 -0.000032 -0.079843 10 C -0.000007 0.000303 0.000000 -0.000007 -0.000001 -0.019124 11 H -0.000001 -0.000030 0.000000 0.000001 0.000000 0.001993 12 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000241 13 H -0.000013 0.000104 0.000000 0.000000 0.000002 -0.001568 14 C -0.008395 -0.069644 0.000098 0.000293 0.001845 0.260442 15 H 0.001925 -0.000829 -0.000037 -0.000071 0.000024 -0.040731 16 H -0.000649 -0.000464 -0.000008 0.002282 -0.000005 -0.041200 7 8 9 10 11 12 1 C -0.000145 0.002515 0.000113 -0.000007 -0.000001 0.000000 2 C -0.043316 -0.040650 0.004649 0.000303 -0.000030 -0.000001 3 H -0.000054 -0.000041 0.000000 0.000000 0.000000 0.000000 4 H 0.000219 0.000036 0.000009 -0.000007 0.000001 0.000000 5 H 0.001004 -0.001795 -0.000032 -0.000001 0.000000 0.000000 6 C 0.383381 0.385947 -0.079843 -0.019124 0.001993 0.000241 7 H 0.494468 -0.025604 -0.000998 -0.004082 -0.000010 0.000051 8 H -0.025604 0.491827 -0.000963 0.002064 0.000033 -0.000063 9 C -0.000998 -0.000963 5.290691 0.529745 0.402251 -0.051383 10 C -0.004082 0.002064 0.529745 5.251493 -0.040055 0.395110 11 H -0.000010 0.000033 0.402251 -0.040055 0.440779 -0.001553 12 H 0.000051 -0.000063 -0.051383 0.395110 -0.001553 0.461180 13 H 0.002433 -0.000320 -0.051773 0.399591 0.001760 -0.018074 14 C -0.042591 -0.046018 0.272517 -0.084535 -0.029309 0.002562 15 H 0.002935 -0.001920 -0.041288 0.002564 -0.001505 -0.000039 16 H -0.001923 0.003076 -0.044304 -0.000290 0.000706 -0.000066 13 14 15 16 1 C -0.000013 -0.008395 0.001925 -0.000649 2 C 0.000104 -0.069644 -0.000829 -0.000464 3 H 0.000000 0.000098 -0.000037 -0.000008 4 H 0.000000 0.000293 -0.000071 0.002282 5 H 0.000002 0.001845 0.000024 -0.000005 6 C -0.001568 0.260442 -0.040731 -0.041200 7 H 0.002433 -0.042591 0.002935 -0.001923 8 H -0.000320 -0.046018 -0.001920 0.003076 9 C -0.051773 0.272517 -0.041288 -0.044304 10 C 0.399591 -0.084535 0.002564 -0.000290 11 H 0.001760 -0.029309 -0.001505 0.000706 12 H -0.018074 0.002562 -0.000039 -0.000066 13 H 0.456586 -0.002125 0.000047 0.000159 14 C -0.002125 5.422674 0.385277 0.383573 15 H 0.000047 0.385277 0.493163 -0.025750 16 H 0.000159 0.383573 -0.025750 0.490029 Mulliken atomic charges: 1 1 C -0.434161 2 C -0.221348 3 H 0.212524 4 H 0.208380 5 H 0.222625 6 C -0.456532 7 H 0.234233 8 H 0.231875 9 C -0.229391 10 C -0.432769 11 H 0.224940 12 H 0.212032 13 H 0.213190 14 C -0.446665 15 H 0.226234 16 H 0.234836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013258 2 C 0.001276 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.009575 7 H 0.000000 8 H 0.000000 9 C -0.004451 10 C -0.007547 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.014404 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 789.7011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0542 Y= 0.0023 Z= 0.2024 Tot= 0.2095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4825 YY= -38.0343 ZZ= -40.4536 XY= 0.3800 XZ= -0.0407 YZ= -0.1456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5077 YY= 0.9558 ZZ= -1.4635 XY= 0.3800 XZ= -0.0407 YZ= -0.1456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0102 YYY= -0.0940 ZZZ= 1.2349 XYY= 1.0517 XXY= 0.4818 XXZ= 3.7772 XZZ= -0.6050 YZZ= 0.1853 YYZ= 0.3227 XYZ= 6.7698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.8176 YYYY= -160.7208 ZZZZ= -84.2205 XXXY= -1.1000 XXXZ= -2.2344 YYYX= 3.9254 YYYZ= 0.1100 ZZZX= 0.4741 ZZZY= -0.7374 XXYY= -167.8512 XXZZ= -170.1564 YYZZ= -36.7064 XXYZ= -0.6287 YYXZ= -0.3956 ZZXY= -0.4102 N-N= 2.172128904058D+02 E-N=-9.724175485782D+02 KE= 2.310214249303D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001281380 0.000684259 0.054567340 2 6 -0.020311090 0.001798073 -0.047982456 3 1 -0.008057043 0.003413902 -0.004954591 4 1 0.014825905 -0.002818791 -0.001774977 5 1 -0.001136651 -0.003097141 0.002453966 6 6 0.027195143 -0.008751203 -0.025164608 7 1 0.002854551 0.005197484 -0.000891700 8 1 0.001462346 -0.000223569 0.007885639 9 6 0.004639264 0.047892213 0.017274192 10 6 0.000400543 -0.052104035 -0.027050192 11 1 0.001003364 -0.000808490 -0.002784475 12 1 -0.002387427 0.006558539 0.003928967 13 1 -0.006531856 0.003805629 0.005763673 14 6 -0.012853341 -0.004869674 0.032411565 15 1 0.001928275 -0.001329208 -0.000492064 16 1 -0.004313364 0.004652012 -0.013190280 ------------------------------------------------------------------- Cartesian Forces: Max 0.054567340 RMS 0.017841944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047837772 RMS 0.012634376 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.01184 0.01198 Eigenvalues --- 0.02603 0.02603 0.02657 0.02657 0.04118 Eigenvalues --- 0.04447 0.05356 0.05390 0.08527 0.08946 Eigenvalues --- 0.12239 0.12599 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21900 0.22000 Eigenvalues --- 0.22000 0.22003 0.27308 0.27599 0.27673 Eigenvalues --- 0.35270 0.36073 0.36186 0.36746 0.36849 Eigenvalues --- 0.36873 0.37035 0.37452 0.37893 0.38212 Eigenvalues --- 0.52723 0.535481000.000001000.000001000.00000 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=-3.57063954D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.16147587 RMS(Int)= 0.00717467 Iteration 2 RMS(Cart)= 0.00997810 RMS(Int)= 0.00041625 Iteration 3 RMS(Cart)= 0.00003996 RMS(Int)= 0.00041590 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57213 -0.04784 0.00000 -0.06486 -0.06486 2.50727 R2 2.03792 -0.00469 0.00000 -0.00901 -0.00901 2.02891 R3 2.05239 -0.01202 0.00000 -0.02363 -0.02363 2.02876 R4 2.02930 -0.00001 0.00000 -0.00003 -0.00003 2.02928 R5 2.93676 -0.01258 0.00000 -0.03110 -0.03110 2.90566 R6 2.02775 0.00353 0.00000 0.00666 0.00666 2.03441 R7 2.02494 0.00752 0.00000 0.01413 0.01413 2.03907 R8 2.92860 0.00267 0.00000 0.00652 0.00652 2.93512 R9 2.56446 -0.04041 0.00000 -0.05399 -0.05399 2.51046 R10 2.02738 0.00006 0.00000 0.00012 0.00012 2.02750 R11 2.93023 0.00027 0.00000 0.00067 0.00067 2.93090 R12 2.01870 0.00372 0.00000 0.00692 0.00692 2.02563 R13 2.01221 -0.00043 0.00000 -0.00078 -0.00078 2.01142 R14 2.03967 0.00205 0.00000 0.00394 0.00394 2.04361 R15 2.00758 0.01463 0.00000 0.02672 0.02672 2.03430 A1 2.07124 0.00510 0.00000 0.01988 0.01988 2.09112 A2 2.08653 0.00654 0.00000 0.02550 0.02550 2.11203 A3 2.12541 -0.01164 0.00000 -0.04539 -0.04540 2.08001 A4 2.08274 -0.00553 0.00000 -0.01391 -0.01391 2.06883 A5 2.12478 0.01678 0.00000 0.05006 0.05006 2.17484 A6 2.07555 -0.01125 0.00000 -0.03623 -0.03623 2.03932 A7 1.91453 -0.00580 0.00000 -0.02441 -0.02466 1.88987 A8 1.90256 -0.00302 0.00000 -0.01024 -0.01048 1.89208 A9 1.94349 0.00935 0.00000 0.03015 0.03013 1.97361 A10 1.90003 0.00045 0.00000 -0.00662 -0.00686 1.89317 A11 1.92271 0.00044 0.00000 0.00928 0.00945 1.93216 A12 1.87965 -0.00151 0.00000 0.00144 0.00148 1.88113 A13 2.09774 -0.01836 0.00000 -0.05205 -0.05218 2.04556 A14 2.08342 0.04249 0.00000 0.12690 0.12677 2.21019 A15 2.10196 -0.02411 0.00000 -0.07451 -0.07464 2.02732 A16 2.06947 0.00314 0.00000 0.01227 0.01221 2.08168 A17 2.10872 0.00795 0.00000 0.03104 0.03098 2.13970 A18 2.10496 -0.01108 0.00000 -0.04316 -0.04322 2.06174 A19 1.88489 0.04173 0.00000 0.13361 0.13342 2.01831 A20 1.91521 -0.01310 0.00000 -0.04449 -0.04405 1.87116 A21 1.94178 -0.00961 0.00000 -0.01783 -0.01938 1.92240 A22 1.91989 -0.01285 0.00000 -0.03900 -0.03817 1.88172 A23 1.90912 -0.01223 0.00000 -0.02303 -0.02468 1.88444 A24 1.89306 0.00565 0.00000 -0.01016 -0.01187 1.88119 D1 0.08465 -0.00286 0.00000 -0.03484 -0.03482 0.04983 D2 -3.07312 -0.00323 0.00000 -0.04051 -0.04052 -3.11364 D3 -3.05604 -0.00233 0.00000 -0.02818 -0.02817 -3.08421 D4 0.06938 -0.00269 0.00000 -0.03386 -0.03387 0.03550 D5 -1.48371 -0.00212 0.00000 -0.00702 -0.00678 -1.49049 D6 2.72058 0.00260 0.00000 0.02169 0.02152 2.74209 D7 0.64927 0.00071 0.00000 0.00812 0.00803 0.65729 D8 1.64177 -0.00243 0.00000 -0.01247 -0.01221 1.62956 D9 -0.43713 0.00229 0.00000 0.01624 0.01609 -0.42104 D10 -2.50844 0.00040 0.00000 0.00267 0.00260 -2.50584 D11 3.08422 -0.00175 0.00000 -0.02912 -0.02965 3.05456 D12 0.99143 -0.00364 0.00000 -0.03629 -0.03581 0.95562 D13 -1.10363 0.00405 0.00000 0.01702 0.01697 -1.08666 D14 -1.07072 -0.00249 0.00000 -0.03331 -0.03372 -1.10444 D15 3.11968 -0.00438 0.00000 -0.04048 -0.03987 3.07980 D16 1.02462 0.00331 0.00000 0.01283 0.01290 1.03752 D17 0.99924 -0.00259 0.00000 -0.03520 -0.03576 0.96347 D18 -1.09355 -0.00448 0.00000 -0.04238 -0.04191 -1.13547 D19 3.09457 0.00321 0.00000 0.01094 0.01086 3.10544 D20 -0.00158 0.00013 0.00000 0.00516 0.00527 0.00369 D21 3.13212 0.00174 0.00000 0.02489 0.02500 -3.12606 D22 -3.13042 -0.00174 0.00000 -0.02482 -0.02493 3.12784 D23 0.00329 -0.00013 0.00000 -0.00508 -0.00520 -0.00191 D24 0.52593 0.00331 0.00000 0.04549 0.04575 0.57168 D25 2.61577 0.00518 0.00000 0.04963 0.04910 2.66487 D26 -1.58983 -0.00315 0.00000 -0.00047 -0.00042 -1.59025 D27 -2.60287 0.00139 0.00000 0.01527 0.01568 -2.58719 D28 -0.51303 0.00326 0.00000 0.01941 0.01903 -0.49400 D29 1.56455 -0.00507 0.00000 -0.03069 -0.03049 1.53406 Item Value Threshold Converged? Maximum Force 0.047838 0.000450 NO RMS Force 0.012634 0.000300 NO Maximum Displacement 0.621405 0.001800 NO RMS Displacement 0.161831 0.001200 NO Predicted change in Energy=-1.845402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062739 -0.060830 -0.049027 2 6 0 0.057057 -0.038526 1.277563 3 1 0 0.996449 -0.085305 -0.578476 4 1 0 -0.854749 -0.047870 -0.606355 5 1 0 0.997735 0.001394 1.793972 6 6 0 -1.212114 -0.038154 2.145576 7 1 0 -1.548590 0.978989 2.251370 8 1 0 -0.956543 -0.417104 3.123013 9 6 0 -3.606629 -1.072817 2.459454 10 6 0 -4.111235 -0.149039 3.269927 11 1 0 -4.128707 -2.008013 2.396418 12 1 0 -5.002522 -0.368019 3.823694 13 1 0 -3.671116 0.812966 3.387345 14 6 0 -2.343320 -0.933755 1.570519 15 1 0 -1.928047 -1.922170 1.428806 16 1 0 -2.653690 -0.566328 0.607433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326790 0.000000 3 H 1.073653 2.080752 0.000000 4 H 1.073576 2.092994 1.851787 0.000000 5 H 2.067544 1.073847 2.374032 3.032440 0.000000 6 C 2.538118 1.537609 3.507197 2.775054 2.237995 7 H 2.994901 2.135822 3.951958 3.114875 2.765624 8 H 3.350777 2.139250 4.198249 3.748984 2.400145 9 C 4.558602 3.986128 5.602904 4.245297 4.774617 10 C 5.333413 4.621297 6.395523 5.063644 5.320024 11 H 5.228761 4.759342 6.230091 4.855677 5.539050 12 H 6.383510 5.673684 7.446253 6.077158 6.345024 13 H 5.149159 4.367549 6.190379 4.962116 4.999565 14 C 3.028868 2.578578 4.061047 2.781980 3.476649 15 H 3.100291 2.740734 3.994488 2.967633 3.520461 16 H 2.839974 2.841794 3.867981 2.231203 3.881119 6 7 8 9 10 6 C 0.000000 7 H 1.076563 0.000000 8 H 1.079029 1.749101 0.000000 9 C 2.627309 2.913543 2.809489 0.000000 10 C 3.111489 2.979439 3.169468 1.328480 0.000000 11 H 3.528425 3.949712 3.622369 1.072907 2.054046 12 H 4.158375 4.026945 4.106496 2.075188 1.071915 13 H 2.883242 2.413114 2.991964 2.102693 1.064400 14 C 1.553196 2.180308 2.144835 1.550966 2.574741 15 H 2.139120 3.039296 2.465640 2.145058 3.361551 16 H 2.173244 2.512326 3.038210 2.143503 3.063893 11 12 13 14 15 11 H 0.000000 12 H 2.343128 0.000000 13 H 3.024773 1.832422 0.000000 14 C 2.241372 3.531035 2.848672 0.000000 15 H 2.405524 4.195625 3.788817 1.081433 0.000000 16 H 2.730311 3.987565 3.265810 1.076506 1.743421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607140 -0.454637 -0.362725 2 6 0 1.929323 0.526387 0.219107 3 1 0 3.671061 -0.518236 -0.233267 4 1 0 2.109123 -1.186625 -0.969963 5 1 0 2.473784 1.267413 0.773715 6 6 0 0.404017 0.702306 0.137050 7 1 0 0.174743 1.246057 -0.763370 8 1 0 0.082871 1.290489 0.982751 9 6 0 -1.913576 -0.532549 0.218575 10 6 0 -2.655415 0.411757 -0.349598 11 1 0 -2.429955 -1.308218 0.750384 12 1 0 -3.722266 0.367727 -0.255296 13 1 0 -2.233739 1.213051 -0.909119 14 6 0 -0.367292 -0.645272 0.176212 15 1 0 -0.049309 -1.170176 1.066639 16 1 0 -0.101498 -1.249443 -0.674197 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9798544 1.5860811 1.4751214 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 214.7897725323 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.683564833 A.U. after 13 cycles Convg = 0.5494D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001033559 0.000693659 0.018300549 2 6 -0.010471682 -0.000487681 -0.012201070 3 1 -0.002992526 0.001992809 -0.004054976 4 1 0.003703772 -0.002380818 -0.003896427 5 1 -0.000442348 -0.001702273 0.003086360 6 6 0.005193761 -0.006441688 -0.006365079 7 1 -0.003179522 0.005128940 0.002780183 8 1 -0.000069358 0.001358500 0.003897461 9 6 0.008027821 0.017227130 0.004243898 10 6 0.006057557 -0.018074056 -0.013487095 11 1 0.002006500 -0.003350388 -0.003426660 12 1 -0.000867318 0.003654359 0.002190071 13 1 0.001828098 0.005857809 0.002596139 14 6 -0.008255060 -0.003088557 0.014061953 15 1 -0.000228312 -0.001497275 -0.002336551 16 1 -0.001344942 0.001109530 -0.005388756 ------------------------------------------------------------------- Cartesian Forces: Max 0.018300549 RMS 0.006726799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018884963 RMS 0.004405614 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.62D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.00235 0.01198 0.01222 Eigenvalues --- 0.02592 0.02604 0.02657 0.02665 0.03717 Eigenvalues --- 0.03927 0.05279 0.05361 0.09310 0.09677 Eigenvalues --- 0.12806 0.13074 0.14927 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16080 0.21338 0.22013 Eigenvalues --- 0.22023 0.25183 0.27219 0.27661 0.34679 Eigenvalues --- 0.35988 0.36092 0.36258 0.36749 0.36851 Eigenvalues --- 0.36908 0.37348 0.37460 0.37874 0.41025 Eigenvalues --- 0.51563 0.536431000.000001000.000001000.00000 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=-5.94905527D-03. Quartic linear search produced a step of 0.04092. Iteration 1 RMS(Cart)= 0.06896070 RMS(Int)= 0.00258878 Iteration 2 RMS(Cart)= 0.00279922 RMS(Int)= 0.00006515 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00006506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50727 -0.01035 -0.00265 -0.03139 -0.03404 2.47323 R2 2.02891 -0.00065 -0.00037 -0.00341 -0.00377 2.02514 R3 2.02876 -0.00117 -0.00097 -0.00753 -0.00850 2.02027 R4 2.02928 0.00103 0.00000 0.00287 0.00286 2.03214 R5 2.90566 -0.00826 -0.00127 -0.03622 -0.03749 2.86817 R6 2.03441 0.00611 0.00027 0.01810 0.01837 2.05278 R7 2.03907 0.00304 0.00058 0.01084 0.01142 2.05049 R8 2.93512 -0.00575 0.00027 -0.01994 -0.01967 2.91544 R9 2.51046 -0.01393 -0.00221 -0.03605 -0.03826 2.47220 R10 2.02750 0.00215 0.00000 0.00596 0.00596 2.03346 R11 2.93090 -0.01888 0.00003 -0.06934 -0.06932 2.86158 R12 2.02563 0.00111 0.00028 0.00423 0.00451 2.03014 R13 2.01142 0.00634 -0.00003 0.01694 0.01690 2.02833 R14 2.04361 0.00159 0.00016 0.00518 0.00534 2.04895 R15 2.03430 0.00559 0.00109 0.01961 0.02070 2.05500 A1 2.09112 0.00316 0.00081 0.02335 0.02415 2.11528 A2 2.11203 0.00381 0.00104 0.02847 0.02951 2.14153 A3 2.08001 -0.00697 -0.00186 -0.05178 -0.05364 2.02637 A4 2.06883 0.00029 -0.00057 0.00380 0.00323 2.07206 A5 2.17484 0.00536 0.00205 0.03354 0.03559 2.21043 A6 2.03932 -0.00565 -0.00148 -0.03736 -0.03884 2.00048 A7 1.88987 0.00156 -0.00101 0.00674 0.00576 1.89563 A8 1.89208 0.00043 -0.00043 0.00873 0.00812 1.90020 A9 1.97361 -0.00070 0.00123 0.00698 0.00811 1.98172 A10 1.89317 -0.00147 -0.00028 -0.02450 -0.02475 1.86842 A11 1.93216 -0.00111 0.00039 -0.01135 -0.01095 1.92120 A12 1.88113 0.00125 0.00006 0.01222 0.01214 1.89327 A13 2.04556 0.00650 -0.00214 0.02853 0.02638 2.07194 A14 2.21019 -0.00340 0.00519 0.00699 0.01217 2.22235 A15 2.02732 -0.00310 -0.00305 -0.03557 -0.03863 1.98869 A16 2.08168 0.00444 0.00050 0.03004 0.03049 2.11217 A17 2.13970 -0.00037 0.00127 0.00336 0.00458 2.14429 A18 2.06174 -0.00407 -0.00177 -0.03322 -0.03503 2.02671 A19 2.01831 -0.01049 0.00546 -0.02504 -0.01965 1.99866 A20 1.87116 0.00436 -0.00180 0.02491 0.02321 1.89436 A21 1.92240 0.00234 -0.00079 -0.00320 -0.00421 1.91819 A22 1.88172 0.00307 -0.00156 0.01512 0.01370 1.89542 A23 1.88444 0.00335 -0.00101 -0.00022 -0.00149 1.88295 A24 1.88119 -0.00229 -0.00049 -0.01062 -0.01115 1.87004 D1 0.04983 -0.00173 -0.00142 -0.06442 -0.06584 -0.01601 D2 -3.11364 -0.00176 -0.00166 -0.06608 -0.06775 3.10180 D3 -3.08421 -0.00194 -0.00115 -0.06971 -0.07085 3.12812 D4 0.03550 -0.00197 -0.00139 -0.07137 -0.07276 -0.03725 D5 -1.49049 -0.00015 -0.00028 -0.02469 -0.02498 -1.51548 D6 2.74209 0.00050 0.00088 -0.00407 -0.00316 2.73893 D7 0.65729 -0.00092 0.00033 -0.02964 -0.02934 0.62796 D8 1.62956 -0.00012 -0.00050 -0.02588 -0.02638 1.60317 D9 -0.42104 0.00053 0.00066 -0.00525 -0.00456 -0.42560 D10 -2.50584 -0.00089 0.00011 -0.03082 -0.03074 -2.53658 D11 3.05456 0.00069 -0.00121 0.00967 0.00843 3.06299 D12 0.95562 0.00025 -0.00147 -0.01203 -0.01341 0.94221 D13 -1.08666 -0.00076 0.00069 -0.01185 -0.01106 -1.09772 D14 -1.10444 0.00139 -0.00138 0.01501 0.01354 -1.09090 D15 3.07980 0.00095 -0.00163 -0.00670 -0.00830 3.07150 D16 1.03752 -0.00006 0.00053 -0.00652 -0.00595 1.03157 D17 0.96347 -0.00026 -0.00146 -0.01376 -0.01534 0.94813 D18 -1.13547 -0.00070 -0.00171 -0.03546 -0.03719 -1.17265 D19 3.10544 -0.00171 0.00044 -0.03528 -0.03484 3.07060 D20 0.00369 -0.00011 0.00022 -0.00351 -0.00325 0.00044 D21 -3.12606 -0.00082 0.00102 -0.02151 -0.02044 3.13668 D22 3.12784 -0.00009 -0.00102 -0.00744 -0.00851 3.11933 D23 -0.00191 -0.00080 -0.00021 -0.02544 -0.02570 -0.02761 D24 0.57168 -0.00151 0.00187 -0.07314 -0.07125 0.50043 D25 2.66487 -0.00043 0.00201 -0.04618 -0.04423 2.62064 D26 -1.59025 0.00022 -0.00002 -0.05089 -0.05097 -1.64122 D27 -2.58719 -0.00140 0.00064 -0.07648 -0.07575 -2.66294 D28 -0.49400 -0.00032 0.00078 -0.04952 -0.04873 -0.54274 D29 1.53406 0.00033 -0.00125 -0.05423 -0.05547 1.47859 Item Value Threshold Converged? Maximum Force 0.018885 0.000450 NO RMS Force 0.004406 0.000300 NO Maximum Displacement 0.245121 0.001800 NO RMS Displacement 0.068725 0.001200 NO Predicted change in Energy=-3.116526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073154 -0.082542 -0.026591 2 6 0 0.010244 -0.027290 1.279505 3 1 0 1.012598 -0.031659 -0.539721 4 1 0 -0.795038 -0.177582 -0.643146 5 1 0 0.925503 0.055932 1.837878 6 6 0 -1.248684 -0.039444 2.127193 7 1 0 -1.608412 0.980547 2.228321 8 1 0 -0.997665 -0.388561 3.123432 9 6 0 -3.590345 -1.053991 2.442331 10 6 0 -4.045297 -0.163769 3.286130 11 1 0 -4.132569 -1.975451 2.320612 12 1 0 -4.941962 -0.342968 3.850049 13 1 0 -3.555642 0.774915 3.462709 14 6 0 -2.364876 -0.940891 1.560008 15 1 0 -1.959283 -1.934021 1.402513 16 1 0 -2.685010 -0.567806 0.590012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.308777 0.000000 3 H 1.071656 2.077093 0.000000 4 H 1.069079 2.089893 1.816463 0.000000 5 H 2.054730 1.075363 2.380805 3.028245 0.000000 6 C 2.527430 1.517769 3.496554 2.810633 2.195425 7 H 3.007067 2.129797 3.944148 3.201275 2.725451 8 H 3.341099 2.132244 4.193712 3.777920 2.355589 9 C 4.523330 3.920525 5.578967 4.254644 4.689368 10 C 5.286053 4.526873 6.343255 5.099371 5.182138 11 H 5.174995 4.694905 6.199401 4.811997 5.472078 12 H 6.344095 5.588532 7.404308 6.116628 6.215713 13 H 5.106722 4.257400 6.126893 5.038475 4.820547 14 C 3.032829 2.560184 4.079570 2.810857 3.449270 15 H 3.098566 2.744046 4.027819 2.936880 3.531494 16 H 2.867604 2.834070 3.903339 2.290186 3.870662 6 7 8 9 10 6 C 0.000000 7 H 1.086284 0.000000 8 H 1.085074 1.746051 0.000000 9 C 2.571379 2.848369 2.762007 0.000000 10 C 3.029791 2.892547 3.060239 1.308233 0.000000 11 H 3.478840 3.888163 3.604214 1.076063 2.054758 12 H 4.086644 3.936274 4.010926 2.077039 1.074302 13 H 2.787263 2.314671 2.830553 2.094582 1.073345 14 C 1.542786 2.170439 2.149099 1.514285 2.531250 15 H 2.149311 3.049554 2.504939 2.125097 3.321635 16 H 2.169130 2.498103 3.049176 2.118275 3.046748 11 12 13 14 15 11 H 0.000000 12 H 2.378926 0.000000 13 H 3.033437 1.822520 0.000000 14 C 2.184851 3.499024 2.825276 0.000000 15 H 2.359618 4.173518 3.759136 1.084260 0.000000 16 H 2.659298 3.971426 3.288356 1.087460 1.747392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607255 -0.425570 -0.325749 2 6 0 1.886643 0.527955 0.207548 3 1 0 3.675716 -0.426235 -0.243068 4 1 0 2.176783 -1.241404 -0.866156 5 1 0 2.385804 1.311830 0.748642 6 6 0 0.378483 0.677496 0.125608 7 1 0 0.132796 1.220963 -0.782298 8 1 0 0.039915 1.282668 0.960188 9 6 0 -1.885537 -0.540090 0.186323 10 6 0 -2.609226 0.429125 -0.312046 11 1 0 -2.384917 -1.366990 0.660419 12 1 0 -3.681619 0.406417 -0.252204 13 1 0 -2.180906 1.286775 -0.794797 14 6 0 -0.376861 -0.667328 0.158665 15 1 0 -0.060188 -1.219101 1.036665 16 1 0 -0.107921 -1.264449 -0.709486 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2179938 1.6304982 1.5042912 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 216.8260932780 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686106192 A.U. after 12 cycles Convg = 0.2294D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001162094 -0.000831150 -0.007781227 2 6 0.000659340 0.001518829 0.011249882 3 1 0.001120329 -0.000857410 -0.001009146 4 1 -0.002446122 0.000384080 -0.002305867 5 1 0.000828552 0.001427409 0.000124370 6 6 -0.000155616 -0.001858032 -0.000461633 7 1 -0.000060503 -0.000348728 0.000284776 8 1 -0.000756736 0.000372843 -0.000654848 9 6 0.002267754 -0.009032125 -0.007030352 10 6 -0.002833727 0.007176260 0.007942828 11 1 -0.001384566 0.000071373 -0.000238377 12 1 0.000530027 0.000759356 -0.000004486 13 1 -0.000325276 0.000093288 0.000091662 14 6 -0.000477560 0.001598877 0.000313603 15 1 0.000584888 0.000565700 -0.000628941 16 1 0.001287122 -0.001040569 0.000107754 ------------------------------------------------------------------- Cartesian Forces: Max 0.011249882 RMS 0.003170630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011557021 RMS 0.002136546 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.15D-01 RLast= 2.69D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00224 0.00231 0.00235 0.01222 0.01258 Eigenvalues --- 0.02603 0.02656 0.02662 0.02752 0.03781 Eigenvalues --- 0.03821 0.05133 0.05347 0.09416 0.09553 Eigenvalues --- 0.12867 0.12942 0.14310 0.15998 0.16000 Eigenvalues --- 0.16000 0.16034 0.16162 0.21507 0.21999 Eigenvalues --- 0.22280 0.25784 0.27209 0.27681 0.35078 Eigenvalues --- 0.35935 0.36102 0.36324 0.36750 0.36873 Eigenvalues --- 0.37005 0.37302 0.37471 0.37928 0.40769 Eigenvalues --- 0.53461 0.637951000.000001000.000001000.00000 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=-1.18732418D-03. Quartic linear search produced a step of -0.13070. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.09652695 RMS(Int)= 0.00405883 Iteration 2 RMS(Cart)= 0.00557937 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00001354 RMS(Int)= 0.00001216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47323 0.01112 0.00445 0.00623 0.01068 2.48391 R2 2.02514 0.00142 0.00049 0.00169 0.00219 2.02732 R3 2.02027 0.00328 0.00111 0.00391 0.00502 2.02529 R4 2.03214 0.00088 -0.00037 0.00211 0.00174 2.03388 R5 2.86817 0.00096 0.00490 -0.00494 -0.00004 2.86813 R6 2.05278 -0.00028 -0.00240 0.00252 0.00012 2.05290 R7 2.05049 -0.00090 -0.00149 0.00080 -0.00069 2.04980 R8 2.91544 -0.00006 0.00257 -0.00260 -0.00003 2.91542 R9 2.47220 0.01156 0.00500 0.00662 0.01162 2.48383 R10 2.03346 0.00066 -0.00078 0.00214 0.00136 2.03483 R11 2.86158 0.00193 0.00906 -0.00507 0.00399 2.86557 R12 2.03014 -0.00057 -0.00059 -0.00001 -0.00060 2.02954 R13 2.02833 -0.00005 -0.00221 0.00229 0.00008 2.02841 R14 2.04895 -0.00021 -0.00070 0.00060 -0.00009 2.04886 R15 2.05500 -0.00083 -0.00271 0.00308 0.00037 2.05537 A1 2.11528 0.00025 -0.00316 0.00607 0.00291 2.11818 A2 2.14153 0.00035 -0.00386 0.00767 0.00381 2.14534 A3 2.02637 -0.00060 0.00701 -0.01373 -0.00672 2.01966 A4 2.07206 0.00036 -0.00042 0.00044 0.00002 2.07207 A5 2.21043 -0.00133 -0.00465 0.00422 -0.00043 2.21000 A6 2.00048 0.00097 0.00508 -0.00461 0.00046 2.00095 A7 1.89563 -0.00033 -0.00075 -0.00319 -0.00393 1.89171 A8 1.90020 -0.00011 -0.00106 0.00489 0.00381 1.90400 A9 1.98172 0.00155 -0.00106 0.00928 0.00821 1.98993 A10 1.86842 0.00005 0.00324 -0.00793 -0.00470 1.86372 A11 1.92120 -0.00092 0.00143 -0.00753 -0.00609 1.91511 A12 1.89327 -0.00030 -0.00159 0.00362 0.00200 1.89527 A13 2.07194 0.00059 -0.00345 0.00144 -0.00201 2.06993 A14 2.22235 -0.00275 -0.00159 0.00125 -0.00034 2.22201 A15 1.98869 0.00216 0.00505 -0.00277 0.00228 1.99097 A16 2.11217 0.00077 -0.00399 0.00877 0.00479 2.11696 A17 2.14429 -0.00007 -0.00060 0.00254 0.00194 2.14623 A18 2.02671 -0.00070 0.00458 -0.01129 -0.00671 2.02000 A19 1.99866 -0.00126 0.00257 0.00339 0.00596 2.00462 A20 1.89436 0.00034 -0.00303 0.00157 -0.00151 1.89286 A21 1.91819 -0.00040 0.00055 -0.00632 -0.00577 1.91242 A22 1.89542 0.00085 -0.00179 0.00607 0.00426 1.89968 A23 1.88295 0.00112 0.00019 0.00438 0.00461 1.88757 A24 1.87004 -0.00062 0.00146 -0.00995 -0.00853 1.86151 D1 -0.01601 0.00073 0.00861 0.00182 0.01043 -0.00558 D2 3.10180 0.00082 0.00885 0.00446 0.01331 3.11511 D3 3.12812 0.00053 0.00926 -0.00344 0.00582 3.13394 D4 -0.03725 0.00062 0.00951 -0.00080 0.00871 -0.02855 D5 -1.51548 -0.00042 0.00327 -0.09831 -0.09504 -1.61052 D6 2.73893 -0.00024 0.00041 -0.08979 -0.08937 2.64956 D7 0.62796 -0.00080 0.00383 -0.10401 -0.10019 0.52777 D8 1.60317 -0.00034 0.00345 -0.09571 -0.09226 1.51091 D9 -0.42560 -0.00016 0.00060 -0.08720 -0.08659 -0.51219 D10 -2.53658 -0.00072 0.00402 -0.10142 -0.09741 -2.63399 D11 3.06299 0.00029 -0.00110 -0.01333 -0.01442 3.04858 D12 0.94221 -0.00021 0.00175 -0.02460 -0.02283 0.91938 D13 -1.09772 0.00056 0.00145 -0.01001 -0.00858 -1.10630 D14 -1.09090 0.00026 -0.00177 -0.01653 -0.01829 -1.10919 D15 3.07150 -0.00024 0.00108 -0.02780 -0.02671 3.04479 D16 1.03157 0.00053 0.00078 -0.01321 -0.01245 1.01912 D17 0.94813 -0.00037 0.00201 -0.02819 -0.02617 0.92196 D18 -1.17265 -0.00086 0.00486 -0.03946 -0.03459 -1.20724 D19 3.07060 -0.00009 0.00455 -0.02487 -0.02033 3.05027 D20 0.00044 -0.00007 0.00042 -0.00085 -0.00044 0.00000 D21 3.13668 0.00009 0.00267 0.00284 0.00551 -3.14100 D22 3.11933 0.00001 0.00111 -0.00543 -0.00431 3.11502 D23 -0.02761 0.00017 0.00336 -0.00173 0.00164 -0.02598 D24 0.50043 -0.00091 0.00931 -0.14183 -0.13252 0.36792 D25 2.62064 -0.00069 0.00578 -0.13302 -0.12722 2.49342 D26 -1.64122 -0.00038 0.00666 -0.13925 -0.13259 -1.77381 D27 -2.66294 -0.00085 0.00990 -0.14617 -0.13629 -2.79923 D28 -0.54274 -0.00063 0.00637 -0.13737 -0.13099 -0.67373 D29 1.47859 -0.00032 0.00725 -0.14360 -0.13636 1.34223 Item Value Threshold Converged? Maximum Force 0.011557 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.328975 0.001800 NO RMS Displacement 0.097162 0.001200 NO Predicted change in Energy=-7.192688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097745 -0.153924 -0.017254 2 6 0 0.002660 0.015717 1.282708 3 1 0 1.044518 -0.103036 -0.519208 4 1 0 -0.750036 -0.351668 -0.642383 5 1 0 0.899785 0.203967 1.846721 6 6 0 -1.271700 0.000830 2.106929 7 1 0 -1.639962 1.019716 2.186945 8 1 0 -1.039030 -0.328114 3.114029 9 6 0 -3.611759 -1.038225 2.408309 10 6 0 -4.009874 -0.213883 3.351481 11 1 0 -4.217257 -1.901112 2.188618 12 1 0 -4.918164 -0.387861 3.897546 13 1 0 -3.461620 0.666763 3.627243 14 6 0 -2.378423 -0.909549 1.535511 15 1 0 -1.960536 -1.896553 1.372096 16 1 0 -2.689630 -0.537650 0.561942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314427 0.000000 3 H 1.072813 2.084820 0.000000 4 H 1.071738 2.099405 1.815879 0.000000 5 H 2.060523 1.076282 2.390151 3.037480 0.000000 6 C 2.532090 1.517747 3.503177 2.820480 2.196433 7 H 3.042293 2.126937 3.973697 3.267684 2.689147 8 H 3.335795 2.134730 4.194311 3.767586 2.376590 9 C 4.519487 3.929605 5.579055 4.238814 4.713008 10 C 5.312673 4.520283 6.367212 5.157177 5.152052 11 H 5.151483 4.722563 6.184793 4.736767 5.543678 12 H 6.367082 5.587017 7.425794 6.163242 6.197150 13 H 5.159938 4.233431 6.171785 5.159418 4.733528 14 C 3.018850 2.567018 4.072942 2.775986 3.476121 15 H 3.033739 2.742062 3.977949 2.812491 3.580348 16 H 2.872660 2.841504 3.911731 2.290636 3.883884 6 7 8 9 10 6 C 0.000000 7 H 1.086346 0.000000 8 H 1.084707 1.742771 0.000000 9 C 2.578050 2.858690 2.760658 0.000000 10 C 3.015395 2.914515 2.982507 1.314385 0.000000 11 H 3.507187 3.895342 3.664947 1.076785 2.059611 12 H 4.080942 3.956519 3.957923 2.085065 1.073986 13 H 2.747830 2.348931 2.668728 2.101267 1.073389 14 C 1.542771 2.166046 2.150293 1.516394 2.538371 15 H 2.148147 3.044893 2.518632 2.130024 3.308946 16 H 2.165057 2.483511 3.046561 2.123669 3.103127 11 12 13 14 15 11 H 0.000000 12 H 2.387810 0.000000 13 H 3.038850 1.818465 0.000000 14 C 2.188848 3.507371 2.834328 0.000000 15 H 2.399899 4.171524 3.729548 1.084210 0.000000 16 H 2.615100 4.014356 3.382699 1.087656 1.741995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.618247 -0.441190 -0.248467 2 6 0 1.880821 0.562051 0.172757 3 1 0 3.686999 -0.425768 -0.156497 4 1 0 2.202907 -1.320218 -0.699494 5 1 0 2.368703 1.409523 0.622364 6 6 0 0.370905 0.680010 0.073789 7 1 0 0.127507 1.199341 -0.848816 8 1 0 0.009429 1.300148 0.887025 9 6 0 -1.881675 -0.571500 0.150893 10 6 0 -2.619761 0.446232 -0.232586 11 1 0 -2.374243 -1.458340 0.511945 12 1 0 -3.692132 0.404699 -0.190828 13 1 0 -2.202916 1.362922 -0.604182 14 6 0 -0.368982 -0.672957 0.120592 15 1 0 -0.036749 -1.215593 0.998476 16 1 0 -0.086842 -1.272590 -0.741865 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3012508 1.6389596 1.4897350 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 216.6011820675 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687093673 A.U. after 12 cycles Convg = 0.2496D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321839 -0.001219620 -0.002438705 2 6 0.000179261 0.000689792 0.003512417 3 1 0.000681732 -0.000150013 0.000130916 4 1 -0.001069475 0.000104873 -0.000405844 5 1 0.000042205 0.001124096 -0.000252705 6 6 -0.001500332 -0.000912989 -0.000218096 7 1 -0.000168306 0.000201949 0.000403869 8 1 0.000223955 -0.000301391 -0.000495130 9 6 0.000129010 -0.002093763 -0.003344096 10 6 0.000269295 0.002384140 0.002900719 11 1 -0.000456136 0.000332638 -0.000324911 12 1 0.000393096 -0.000325446 -0.000219252 13 1 0.000226541 -0.000252280 -0.000321435 14 6 0.000622312 0.001546454 0.000288670 15 1 0.000128641 -0.000457453 0.000223959 16 1 -0.000023639 -0.000670988 0.000559623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512417 RMS 0.001135546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002842232 RMS 0.000777626 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.37D+00 RLast= 4.05D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00047 0.00233 0.00248 0.01223 0.01272 Eigenvalues --- 0.02608 0.02660 0.02666 0.02748 0.03716 Eigenvalues --- 0.03811 0.05256 0.05548 0.09497 0.09893 Eigenvalues --- 0.12892 0.13027 0.14853 0.15997 0.15998 Eigenvalues --- 0.16000 0.16047 0.16340 0.21509 0.21937 Eigenvalues --- 0.22054 0.26001 0.27204 0.27640 0.35533 Eigenvalues --- 0.35726 0.36102 0.36281 0.36760 0.36896 Eigenvalues --- 0.37072 0.37293 0.37436 0.37916 0.40351 Eigenvalues --- 0.53394 0.819401000.000001000.000001000.00000 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=-1.04095255D-03. Quartic linear search produced a step of 1.40013. Iteration 1 RMS(Cart)= 0.16325015 RMS(Int)= 0.05549570 Iteration 2 RMS(Cart)= 0.10849797 RMS(Int)= 0.00512138 Iteration 3 RMS(Cart)= 0.00698669 RMS(Int)= 0.00006389 Iteration 4 RMS(Cart)= 0.00002192 RMS(Int)= 0.00006145 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48391 0.00284 0.01495 -0.00391 0.01104 2.49495 R2 2.02732 0.00053 0.00306 0.00059 0.00365 2.03098 R3 2.02529 0.00106 0.00704 0.00026 0.00730 2.03259 R4 2.03388 0.00010 0.00243 0.00014 0.00257 2.03645 R5 2.86813 -0.00016 -0.00006 -0.00756 -0.00762 2.86051 R6 2.05290 0.00028 0.00017 0.00323 0.00339 2.05629 R7 2.04980 -0.00032 -0.00097 0.00121 0.00024 2.05004 R8 2.91542 -0.00111 -0.00004 -0.00741 -0.00745 2.90797 R9 2.48383 0.00256 0.01628 -0.00400 0.01227 2.49610 R10 2.03483 0.00006 0.00191 0.00020 0.00212 2.03694 R11 2.86557 -0.00121 0.00558 -0.01269 -0.00711 2.85846 R12 2.02954 -0.00039 -0.00084 -0.00053 -0.00136 2.02818 R13 2.02841 -0.00017 0.00012 -0.00012 0.00000 2.02841 R14 2.04886 0.00043 -0.00013 0.00306 0.00293 2.05179 R15 2.05537 -0.00072 0.00052 0.00127 0.00179 2.05716 A1 2.11818 -0.00032 0.00407 -0.00013 0.00393 2.12212 A2 2.14534 -0.00016 0.00534 0.00257 0.00791 2.15325 A3 2.01966 0.00048 -0.00941 -0.00243 -0.01184 2.00781 A4 2.07207 0.00014 0.00002 -0.00123 -0.00121 2.07086 A5 2.21000 -0.00060 -0.00060 0.00450 0.00389 2.21389 A6 2.00095 0.00046 0.00065 -0.00334 -0.00269 1.99826 A7 1.89171 0.00011 -0.00550 -0.00131 -0.00671 1.88500 A8 1.90400 -0.00047 0.00533 -0.00649 -0.00146 1.90254 A9 1.98993 0.00054 0.01150 0.00723 0.01863 2.00856 A10 1.86372 0.00011 -0.00658 -0.00106 -0.00762 1.85610 A11 1.91511 -0.00057 -0.00853 -0.00532 -0.01376 1.90136 A12 1.89527 0.00026 0.00280 0.00639 0.00900 1.90427 A13 2.06993 0.00109 -0.00281 0.00302 0.00015 2.07008 A14 2.22201 -0.00246 -0.00048 -0.00057 -0.00111 2.22090 A15 1.99097 0.00138 0.00319 -0.00192 0.00122 1.99219 A16 2.11696 -0.00015 0.00670 0.00042 0.00711 2.12407 A17 2.14623 -0.00037 0.00272 0.00037 0.00308 2.14931 A18 2.02000 0.00051 -0.00940 -0.00078 -0.01019 2.00980 A19 2.00462 -0.00185 0.00834 0.00095 0.00922 2.01384 A20 1.89286 0.00094 -0.00211 0.00871 0.00646 1.89931 A21 1.91242 0.00043 -0.00808 -0.00103 -0.00913 1.90330 A22 1.89968 0.00044 0.00597 -0.00129 0.00457 1.90425 A23 1.88757 0.00041 0.00646 -0.00771 -0.00120 1.88637 A24 1.86151 -0.00027 -0.01194 0.00029 -0.01167 1.84984 D1 -0.00558 0.00022 0.01460 -0.00294 0.01166 0.00608 D2 3.11511 0.00022 0.01864 -0.00735 0.01129 3.12640 D3 3.13394 0.00025 0.00815 0.00270 0.01085 -3.13839 D4 -0.02855 0.00025 0.01219 -0.00171 0.01048 -0.01807 D5 -1.61052 -0.00046 -0.13307 -0.18324 -0.31629 -1.92681 D6 2.64956 -0.00040 -0.12513 -0.17777 -0.30288 2.34668 D7 0.52777 -0.00075 -0.14028 -0.18615 -0.32646 0.20131 D8 1.51091 -0.00046 -0.12918 -0.18747 -0.31663 1.19428 D9 -0.51219 -0.00040 -0.12124 -0.18200 -0.30323 -0.81542 D10 -2.63399 -0.00076 -0.13639 -0.19038 -0.32680 -2.96079 D11 3.04858 0.00014 -0.02019 0.01951 -0.00055 3.04802 D12 0.91938 0.00013 -0.03197 0.01395 -0.01794 0.90143 D13 -1.10630 -0.00030 -0.01201 0.00929 -0.00266 -1.10896 D14 -1.10919 0.00023 -0.02561 0.01889 -0.00671 -1.11590 D15 3.04479 0.00022 -0.03740 0.01333 -0.02410 3.02070 D16 1.01912 -0.00021 -0.01744 0.00867 -0.00881 1.01031 D17 0.92196 0.00019 -0.03665 0.01830 -0.01839 0.90357 D18 -1.20724 0.00018 -0.04843 0.01274 -0.03577 -1.24302 D19 3.05027 -0.00025 -0.02847 0.00808 -0.02049 3.02978 D20 0.00000 0.00005 -0.00061 -0.00214 -0.00276 -0.00275 D21 -3.14100 -0.00017 0.00771 -0.01464 -0.00693 3.13526 D22 3.11502 0.00033 -0.00603 0.02348 0.01745 3.13247 D23 -0.02598 0.00011 0.00229 0.01099 0.01328 -0.01270 D24 0.36792 -0.00093 -0.18554 -0.16545 -0.35101 0.01691 D25 2.49342 -0.00066 -0.17813 -0.15445 -0.33254 2.16088 D26 -1.77381 -0.00053 -0.18564 -0.15890 -0.34456 -2.11837 D27 -2.79923 -0.00066 -0.19082 -0.14075 -0.33158 -3.13081 D28 -0.67373 -0.00039 -0.18341 -0.12974 -0.31311 -0.98684 D29 1.34223 -0.00026 -0.19092 -0.13419 -0.32513 1.01710 Item Value Threshold Converged? Maximum Force 0.002842 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.954867 0.001800 NO RMS Displacement 0.265294 0.001200 NO Predicted change in Energy=-1.910761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164744 -0.350675 0.051732 2 6 0 -0.035959 0.135193 1.262832 3 1 0 1.117672 -0.266055 -0.438010 4 1 0 -0.595582 -0.856962 -0.516153 5 1 0 0.779799 0.631774 1.762087 6 6 0 -1.326625 0.099276 2.052913 7 1 0 -1.710629 1.115445 2.116118 8 1 0 -1.109722 -0.208977 3.070163 9 6 0 -3.665764 -0.953427 2.321320 10 6 0 -3.913080 -0.369806 3.480175 11 1 0 -4.414791 -1.604910 1.901312 12 1 0 -4.835710 -0.527265 4.005396 13 1 0 -3.217542 0.287234 3.966678 14 6 0 -2.421483 -0.813212 1.472696 15 1 0 -1.999388 -1.797747 1.295474 16 1 0 -2.719223 -0.434466 0.496499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320270 0.000000 3 H 1.074747 2.093974 0.000000 4 H 1.075600 2.112424 1.813979 0.000000 5 H 2.066111 1.077641 2.400142 3.049326 0.000000 6 C 2.536014 1.513717 3.508953 2.837061 2.192066 7 H 3.150908 2.119791 4.053566 3.473121 2.561544 8 H 3.279523 2.130227 4.155938 3.680474 2.447083 9 C 4.493009 3.934588 5.564858 4.181695 4.752750 10 C 5.327592 4.494853 6.377414 5.216680 5.096872 11 H 5.095703 4.754975 6.154113 4.581475 5.657376 12 H 6.377082 5.567596 7.433360 6.207398 6.157089 13 H 5.212829 4.178082 6.204956 5.317859 4.577954 14 C 2.986913 2.575702 4.059039 2.700249 3.524193 15 H 2.885199 2.755427 3.881638 2.477446 3.720776 16 H 2.919264 2.848102 3.952649 2.390359 3.870624 6 7 8 9 10 6 C 0.000000 7 H 1.088142 0.000000 8 H 1.084834 1.739363 0.000000 9 C 2.579108 2.853926 2.765560 0.000000 10 C 2.991131 2.986203 2.837744 1.320879 0.000000 11 H 3.530439 3.841739 3.773369 1.077904 2.066398 12 H 4.064286 4.004247 3.854731 2.094397 1.073264 13 H 2.696922 2.526121 2.343686 2.108873 1.073387 14 C 1.538831 2.153839 2.153536 1.512633 2.539969 15 H 2.150586 3.040316 2.542678 2.131207 3.236379 16 H 2.155605 2.458180 3.043860 2.120197 3.214311 11 12 13 14 15 11 H 0.000000 12 H 2.401179 0.000000 13 H 3.046202 1.812009 0.000000 14 C 2.187184 3.510673 2.839830 0.000000 15 H 2.497678 4.123411 3.600885 1.085762 0.000000 16 H 2.493670 4.098839 3.579289 1.088604 1.736392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620926 0.467901 0.022918 2 6 0 1.868508 -0.614169 -0.055198 3 1 0 3.691927 0.415316 -0.049699 4 1 0 2.221930 1.457406 0.159292 5 1 0 2.349273 -1.569230 -0.189489 6 6 0 0.359862 -0.680247 0.049478 7 1 0 0.109032 -1.171780 0.987312 8 1 0 -0.021568 -1.317863 -0.740979 9 6 0 -1.869351 0.614201 -0.033063 10 6 0 -2.623553 -0.469372 0.009040 11 1 0 -2.351469 1.576877 -0.084966 12 1 0 -3.695168 -0.411511 -0.004680 13 1 0 -2.220879 -1.463270 0.055734 14 6 0 -0.358310 0.679442 -0.009479 15 1 0 -0.012269 1.220729 -0.884776 16 1 0 -0.059301 1.276787 0.850074 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3499571 1.6636543 1.4782598 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 216.7069779105 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688499643 A.U. after 12 cycles Convg = 0.6856D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711397 -0.000484912 0.001447658 2 6 0.000794274 -0.002100921 -0.005479823 3 1 -0.000233468 0.000806185 0.001614970 4 1 0.000359395 0.001150665 0.002410470 5 1 -0.000892052 -0.000139328 -0.000246897 6 6 -0.003522029 0.001503431 0.001229485 7 1 -0.000103219 -0.000248419 0.000726030 8 1 0.001649245 -0.001123739 -0.000091686 9 6 -0.001993796 0.002389322 0.005485742 10 6 0.002219302 -0.001264247 -0.003250269 11 1 0.000597110 0.000664825 0.000125709 12 1 -0.000560440 -0.001225974 -0.001133917 13 1 0.000420632 -0.000016566 -0.001440046 14 6 0.002737241 0.001434946 -0.003847520 15 1 -0.000648101 -0.001298109 0.001457754 16 1 -0.000112697 -0.000047157 0.000992339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005485742 RMS 0.001841353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006606768 RMS 0.001348202 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 7.36D-01 RLast= 1.13D+00 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00113 0.00234 0.00316 0.01226 0.01274 Eigenvalues --- 0.02607 0.02647 0.02679 0.02744 0.03661 Eigenvalues --- 0.03702 0.05235 0.05538 0.09674 0.09949 Eigenvalues --- 0.12937 0.13102 0.14535 0.15995 0.16000 Eigenvalues --- 0.16022 0.16048 0.16371 0.21516 0.21933 Eigenvalues --- 0.22120 0.26008 0.27202 0.27568 0.34631 Eigenvalues --- 0.35604 0.36033 0.36308 0.36761 0.36896 Eigenvalues --- 0.37061 0.37138 0.37438 0.37899 0.39427 Eigenvalues --- 0.53320 0.883241000.000001000.000001000.00000 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=-6.73431807D-04. Quartic linear search produced a step of 0.01199. Iteration 1 RMS(Cart)= 0.06051069 RMS(Int)= 0.00208320 Iteration 2 RMS(Cart)= 0.00406285 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00001024 RMS(Int)= 0.00001096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49495 -0.00565 0.00013 -0.00110 -0.00096 2.49398 R2 2.03098 -0.00088 0.00004 -0.00052 -0.00047 2.03050 R3 2.03259 -0.00207 0.00009 -0.00141 -0.00132 2.03127 R4 2.03645 -0.00085 0.00003 -0.00066 -0.00063 2.03581 R5 2.86051 -0.00047 -0.00009 -0.00124 -0.00133 2.85918 R6 2.05629 -0.00015 0.00004 -0.00061 -0.00057 2.05572 R7 2.05004 0.00056 0.00000 0.00087 0.00087 2.05091 R8 2.90797 -0.00166 -0.00009 -0.00466 -0.00475 2.90322 R9 2.49610 -0.00661 0.00015 -0.00151 -0.00136 2.49474 R10 2.03694 -0.00087 0.00003 -0.00105 -0.00102 2.03592 R11 2.85846 -0.00073 -0.00009 0.00287 0.00279 2.86125 R12 2.02818 0.00011 -0.00002 -0.00013 -0.00014 2.02803 R13 2.02841 -0.00039 0.00000 -0.00105 -0.00105 2.02736 R14 2.05179 0.00069 0.00004 0.00146 0.00149 2.05329 R15 2.05716 -0.00088 0.00002 -0.00159 -0.00157 2.05560 A1 2.12212 -0.00098 0.00005 -0.00294 -0.00290 2.11922 A2 2.15325 -0.00126 0.00009 -0.00397 -0.00388 2.14938 A3 2.00781 0.00225 -0.00014 0.00691 0.00677 2.01458 A4 2.07086 0.00024 -0.00001 0.00139 0.00135 2.07221 A5 2.21389 0.00016 0.00005 0.00063 0.00065 2.21454 A6 1.99826 -0.00040 -0.00003 -0.00178 -0.00184 1.99642 A7 1.88500 0.00092 -0.00008 0.00259 0.00252 1.88752 A8 1.90254 -0.00043 -0.00002 -0.00651 -0.00652 1.89602 A9 2.00856 -0.00183 0.00022 -0.00228 -0.00206 2.00650 A10 1.85610 -0.00003 -0.00009 0.00172 0.00162 1.85772 A11 1.90136 0.00036 -0.00016 -0.00015 -0.00032 1.90104 A12 1.90427 0.00114 0.00011 0.00492 0.00502 1.90928 A13 2.07008 0.00061 0.00000 -0.00055 -0.00056 2.06952 A14 2.22090 -0.00094 -0.00001 -0.00173 -0.00176 2.21914 A15 1.99219 0.00033 0.00001 0.00223 0.00224 1.99443 A16 2.12407 -0.00145 0.00009 -0.00426 -0.00421 2.11986 A17 2.14931 -0.00065 0.00004 -0.00148 -0.00148 2.14783 A18 2.00980 0.00210 -0.00012 0.00578 0.00562 2.01543 A19 2.01384 -0.00226 0.00011 -0.00440 -0.00429 2.00955 A20 1.89931 0.00117 0.00008 0.00239 0.00245 1.90176 A21 1.90330 0.00083 -0.00011 0.00066 0.00056 1.90385 A22 1.90425 -0.00014 0.00005 -0.00469 -0.00464 1.89961 A23 1.88637 0.00038 -0.00001 0.00340 0.00339 1.88976 A24 1.84984 0.00021 -0.00014 0.00329 0.00315 1.85299 D1 0.00608 -0.00019 0.00014 -0.00043 -0.00029 0.00578 D2 3.12640 -0.00003 0.00014 0.01424 0.01438 3.14078 D3 -3.13839 -0.00013 0.00013 -0.00255 -0.00242 -3.14082 D4 -0.01807 0.00003 0.00013 0.01211 0.01225 -0.00582 D5 -1.92681 -0.00031 -0.00379 -0.13157 -0.13535 -2.06216 D6 2.34668 -0.00054 -0.00363 -0.13158 -0.13520 2.21148 D7 0.20131 -0.00039 -0.00391 -0.13134 -0.13526 0.06605 D8 1.19428 -0.00015 -0.00380 -0.11739 -0.12120 1.07308 D9 -0.81542 -0.00038 -0.00363 -0.11741 -0.12105 -0.93646 D10 -2.96079 -0.00023 -0.00392 -0.11717 -0.12110 -3.08189 D11 3.04802 -0.00020 -0.00001 0.08467 0.08466 3.13268 D12 0.90143 0.00068 -0.00022 0.09211 0.09189 0.99333 D13 -1.10896 -0.00064 -0.00003 0.08655 0.08652 -1.02244 D14 -1.11590 0.00001 -0.00008 0.08636 0.08628 -1.02963 D15 3.02070 0.00089 -0.00029 0.09380 0.09351 3.11421 D16 1.01031 -0.00044 -0.00011 0.08824 0.08813 1.09844 D17 0.90357 0.00079 -0.00022 0.09102 0.09080 0.99437 D18 -1.24302 0.00168 -0.00043 0.09846 0.09803 -1.14498 D19 3.02978 0.00035 -0.00025 0.09290 0.09266 3.12243 D20 -0.00275 0.00018 -0.00003 0.00713 0.00709 0.00434 D21 3.13526 0.00044 -0.00008 0.02371 0.02362 -3.12430 D22 3.13247 0.00015 0.00021 -0.00269 -0.00248 3.12999 D23 -0.01270 0.00041 0.00016 0.01389 0.01405 0.00135 D24 0.01691 0.00012 -0.00421 -0.00910 -0.01331 0.00360 D25 2.16088 -0.00008 -0.00399 -0.01280 -0.01678 2.14410 D26 -2.11837 0.00029 -0.00413 -0.00955 -0.01368 -2.13205 D27 -3.13081 0.00009 -0.00397 -0.01855 -0.02254 3.12983 D28 -0.98684 -0.00011 -0.00375 -0.02226 -0.02600 -1.01284 D29 1.01710 0.00026 -0.00390 -0.01901 -0.02291 0.99419 Item Value Threshold Converged? Maximum Force 0.006607 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.222138 0.001800 NO RMS Displacement 0.060283 0.001200 NO Predicted change in Energy=-3.983309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159059 -0.359543 0.055334 2 6 0 -0.051680 0.170927 1.245273 3 1 0 1.093884 -0.229724 -0.458275 4 1 0 -0.575209 -0.947950 -0.464318 5 1 0 0.734670 0.749324 1.701012 6 6 0 -1.312795 0.068226 2.074879 7 1 0 -1.708385 1.071763 2.215672 8 1 0 -1.049827 -0.299483 3.061541 9 6 0 -3.671858 -0.936524 2.308217 10 6 0 -3.914828 -0.358818 3.470130 11 1 0 -4.437976 -1.554070 1.869571 12 1 0 -4.849457 -0.496217 3.979370 13 1 0 -3.210266 0.282215 3.963722 14 6 0 -2.412648 -0.821262 1.475375 15 1 0 -2.009985 -1.816565 1.308555 16 1 0 -2.685982 -0.436878 0.495176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319759 0.000000 3 H 1.074497 2.091630 0.000000 4 H 1.074900 2.109187 1.817073 0.000000 5 H 2.066197 1.077306 2.397935 3.047159 0.000000 6 C 2.535331 1.513011 3.506814 2.832696 2.189928 7 H 3.194220 2.120813 4.086143 3.541987 2.517411 8 H 3.240724 2.125184 4.121828 3.616275 2.476987 9 C 4.481553 3.932173 5.555658 4.156479 4.756919 10 C 5.315768 4.489379 6.366806 5.194228 5.096626 11 H 5.084397 4.754467 6.146075 4.553613 5.664831 12 H 6.364116 5.562286 7.422062 6.182202 6.158309 13 H 5.199972 4.168814 6.192079 5.297581 4.571714 14 C 2.973782 2.571294 4.047800 2.674816 3.524665 15 H 2.897969 2.790893 3.908165 2.440522 3.777690 16 H 2.879879 2.805640 3.903763 2.374275 3.816016 6 7 8 9 10 6 C 0.000000 7 H 1.087842 0.000000 8 H 1.085294 1.740549 0.000000 9 C 2.574713 2.810161 2.801493 0.000000 10 C 2.983231 2.913523 2.894598 1.320159 0.000000 11 H 3.527145 3.803347 3.804515 1.077363 2.064969 12 H 4.056311 3.928807 3.913860 2.091258 1.073189 13 H 2.685873 2.436126 2.412426 2.106915 1.072830 14 C 1.536317 2.151178 2.155332 1.514107 2.539576 15 H 2.150758 3.042410 2.509263 2.129699 3.228910 16 H 2.153192 2.488333 3.046655 2.123374 3.219706 11 12 13 14 15 11 H 0.000000 12 H 2.395750 0.000000 13 H 3.043794 1.814704 0.000000 14 C 2.189601 3.509086 2.836499 0.000000 15 H 2.505751 4.115723 3.591026 1.086552 0.000000 16 H 2.491298 4.101677 3.580891 1.087774 1.738416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612853 -0.472976 -0.021007 2 6 0 1.868088 0.615913 0.016566 3 1 0 3.685834 -0.418643 -0.003615 4 1 0 2.201648 -1.465095 -0.065961 5 1 0 2.355717 1.575550 0.060200 6 6 0 0.356707 0.683471 -0.002565 7 1 0 0.053079 1.225913 -0.895296 8 1 0 0.025316 1.275785 0.844317 9 6 0 -1.866318 -0.615416 0.011583 10 6 0 -2.618783 0.469003 -0.013901 11 1 0 -2.349841 -1.578174 0.014933 12 1 0 -3.690107 0.407156 -0.027127 13 1 0 -2.213610 1.462168 -0.034473 14 6 0 -0.353547 -0.678648 0.018416 15 1 0 -0.029474 -1.232361 0.895328 16 1 0 -0.032565 -1.260392 -0.842860 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3373213 1.6711457 1.4827565 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 216.9195736479 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688927093 A.U. after 12 cycles Convg = 0.8207D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480007 -0.000007809 0.001792788 2 6 0.000876093 -0.002342954 -0.004729908 3 1 -0.000435157 0.000678027 0.000982437 4 1 0.000625446 0.001049794 0.001572477 5 1 -0.000529686 -0.000237797 -0.000072608 6 6 -0.002517785 0.002085322 0.000601960 7 1 0.000271880 -0.000213487 0.000192682 8 1 0.000565634 -0.000912903 0.000356777 9 6 -0.001371726 0.002758366 0.003947048 10 6 0.001277888 -0.000594970 -0.003657374 11 1 0.000836650 -0.000374543 0.000264906 12 1 -0.000373742 -0.000873150 -0.000591662 13 1 0.000744126 -0.000620718 -0.000412092 14 6 0.001555526 0.000058331 -0.001980391 15 1 -0.000639776 -0.000687399 0.000912572 16 1 -0.000405364 0.000235890 0.000820390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729908 RMS 0.001465864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005319844 RMS 0.001032806 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.07D+00 RLast= 4.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00128 0.00232 0.00336 0.01215 0.01350 Eigenvalues --- 0.02605 0.02638 0.02715 0.02992 0.03562 Eigenvalues --- 0.03723 0.05169 0.05341 0.09672 0.09839 Eigenvalues --- 0.12812 0.13155 0.13659 0.15948 0.15999 Eigenvalues --- 0.16003 0.16045 0.16193 0.21676 0.21748 Eigenvalues --- 0.22033 0.25732 0.27325 0.27429 0.33997 Eigenvalues --- 0.35495 0.36045 0.36220 0.36757 0.36918 Eigenvalues --- 0.36985 0.37082 0.37430 0.37885 0.39238 Eigenvalues --- 0.53304 0.721931000.000001000.000001000.00000 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=-2.51695871D-04. Quartic linear search produced a step of 0.32636. Iteration 1 RMS(Cart)= 0.03684067 RMS(Int)= 0.00068394 Iteration 2 RMS(Cart)= 0.00102995 RMS(Int)= 0.00003272 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49398 -0.00466 -0.00031 -0.00425 -0.00457 2.48942 R2 2.03050 -0.00077 -0.00015 -0.00164 -0.00180 2.02871 R3 2.03127 -0.00176 -0.00043 -0.00368 -0.00411 2.02716 R4 2.03581 -0.00055 -0.00021 -0.00093 -0.00114 2.03468 R5 2.85918 0.00024 -0.00044 0.00298 0.00255 2.86173 R6 2.05572 -0.00027 -0.00018 -0.00177 -0.00195 2.05377 R7 2.05091 0.00077 0.00028 0.00208 0.00236 2.05327 R8 2.90322 -0.00083 -0.00155 -0.00210 -0.00365 2.89956 R9 2.49474 -0.00532 -0.00044 -0.00504 -0.00548 2.48925 R10 2.03592 -0.00049 -0.00033 -0.00099 -0.00132 2.03460 R11 2.86125 -0.00120 0.00091 0.00045 0.00136 2.86261 R12 2.02803 0.00016 -0.00005 0.00035 0.00030 2.02834 R13 2.02736 -0.00007 -0.00034 -0.00022 -0.00057 2.02679 R14 2.05329 0.00025 0.00049 0.00011 0.00060 2.05388 R15 2.05560 -0.00055 -0.00051 -0.00195 -0.00246 2.05313 A1 2.11922 -0.00069 -0.00095 -0.00383 -0.00478 2.11444 A2 2.14938 -0.00060 -0.00127 -0.00330 -0.00457 2.14481 A3 2.01458 0.00129 0.00221 0.00716 0.00936 2.02394 A4 2.07221 -0.00018 0.00044 -0.00032 0.00009 2.07231 A5 2.21454 0.00080 0.00021 0.00353 0.00372 2.21825 A6 1.99642 -0.00062 -0.00060 -0.00318 -0.00381 1.99261 A7 1.88752 0.00029 0.00082 0.00360 0.00443 1.89194 A8 1.89602 -0.00009 -0.00213 -0.00412 -0.00627 1.88975 A9 2.00650 -0.00069 -0.00067 -0.00222 -0.00292 2.00358 A10 1.85772 0.00007 0.00053 0.00246 0.00300 1.86072 A11 1.90104 0.00041 -0.00010 0.00547 0.00537 1.90641 A12 1.90928 0.00007 0.00164 -0.00473 -0.00313 1.90615 A13 2.06952 0.00070 -0.00018 0.00273 0.00244 2.07196 A14 2.21914 -0.00066 -0.00057 -0.00322 -0.00390 2.21524 A15 1.99443 -0.00003 0.00073 0.00087 0.00150 1.99592 A16 2.11986 -0.00086 -0.00137 -0.00428 -0.00573 2.11413 A17 2.14783 -0.00045 -0.00048 -0.00241 -0.00296 2.14487 A18 2.01543 0.00132 0.00184 0.00696 0.00873 2.02415 A19 2.00955 -0.00146 -0.00140 -0.00788 -0.00930 2.00025 A20 1.90176 0.00092 0.00080 0.00352 0.00423 1.90599 A21 1.90385 0.00052 0.00018 0.00240 0.00258 1.90643 A22 1.89961 -0.00032 -0.00151 -0.00756 -0.00909 1.89052 A23 1.88976 0.00023 0.00111 0.00347 0.00460 1.89436 A24 1.85299 0.00022 0.00103 0.00727 0.00829 1.86128 D1 0.00578 -0.00027 -0.00010 -0.00631 -0.00641 -0.00063 D2 3.14078 -0.00023 0.00469 0.00119 0.00589 -3.13651 D3 -3.14082 -0.00005 -0.00079 0.00033 -0.00047 -3.14128 D4 -0.00582 -0.00001 0.00400 0.00783 0.01183 0.00601 D5 -2.06216 -0.00020 -0.04417 -0.04703 -0.09120 -2.15336 D6 2.21148 -0.00038 -0.04412 -0.04968 -0.09378 2.11770 D7 0.06605 0.00008 -0.04414 -0.03874 -0.08289 -0.01683 D8 1.07308 -0.00016 -0.03955 -0.03981 -0.07937 0.99371 D9 -0.93646 -0.00034 -0.03950 -0.04245 -0.08195 -1.01841 D10 -3.08189 0.00012 -0.03952 -0.03152 -0.07105 3.13024 D11 3.13268 -0.00037 0.02763 -0.02232 0.00530 3.13798 D12 0.99333 0.00036 0.02999 -0.00956 0.02045 1.01378 D13 -1.02244 -0.00069 0.02824 -0.02145 0.00678 -1.01566 D14 -1.02963 -0.00016 0.02816 -0.01503 0.01312 -1.01650 D15 3.11421 0.00057 0.03052 -0.00226 0.02827 -3.14071 D16 1.09844 -0.00048 0.02876 -0.01416 0.01460 1.11304 D17 0.99437 0.00019 0.02963 -0.01165 0.01798 1.01235 D18 -1.14498 0.00092 0.03199 0.00112 0.03312 -1.11186 D19 3.12243 -0.00013 0.03024 -0.01077 0.01945 -3.14130 D20 0.00434 0.00003 0.00231 -0.00882 -0.00651 -0.00218 D21 -3.12430 -0.00069 0.00771 -0.03574 -0.02803 3.13085 D22 3.12999 0.00043 -0.00081 0.02261 0.02180 -3.13139 D23 0.00135 -0.00029 0.00459 -0.00431 0.00028 0.00164 D24 0.00360 -0.00019 -0.00434 0.00223 -0.00214 0.00145 D25 2.14410 -0.00026 -0.00547 -0.00459 -0.01001 2.13409 D26 -2.13205 -0.00005 -0.00447 0.00187 -0.00259 -2.13464 D27 3.12983 0.00020 -0.00736 0.03252 0.02513 -3.12823 D28 -1.01284 0.00013 -0.00849 0.02570 0.01726 -0.99559 D29 0.99419 0.00035 -0.00748 0.03216 0.02468 1.01887 Item Value Threshold Converged? Maximum Force 0.005320 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.131957 0.001800 NO RMS Displacement 0.036907 0.001200 NO Predicted change in Energy=-1.584955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172348 -0.384874 0.073112 2 6 0 -0.065409 0.187981 1.235309 3 1 0 1.105201 -0.238488 -0.437629 4 1 0 -0.539188 -1.017779 -0.420741 5 1 0 0.696992 0.811164 1.670836 6 6 0 -1.322539 0.070398 2.071422 7 1 0 -1.712716 1.069509 2.246622 8 1 0 -1.049008 -0.331095 3.043310 9 6 0 -3.678519 -0.920676 2.298886 10 6 0 -3.900877 -0.360626 3.470238 11 1 0 -4.444319 -1.544155 1.869901 12 1 0 -4.825430 -0.515757 3.992939 13 1 0 -3.181758 0.264159 3.963019 14 6 0 -2.424963 -0.802043 1.456735 15 1 0 -2.034629 -1.801329 1.282525 16 1 0 -2.698468 -0.400971 0.484750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317343 0.000000 3 H 1.073546 2.085887 0.000000 4 H 1.072727 2.102576 1.819779 0.000000 5 H 2.063608 1.076706 2.390403 3.041030 0.000000 6 C 2.536771 1.514360 3.504950 2.829955 2.188083 7 H 3.223793 2.124492 4.105693 3.584517 2.490976 8 H 3.211959 2.122681 4.094646 3.568066 2.497390 9 C 4.479993 3.926179 5.553186 4.154660 4.747506 10 C 5.303982 4.472885 6.351942 5.183872 5.074578 11 H 5.087828 4.751616 6.150336 4.557868 5.658642 12 H 6.352949 5.545951 7.408049 6.172881 6.135962 13 H 5.177128 4.142202 6.164120 5.276731 4.538505 14 C 2.972283 2.568399 4.045771 2.669757 3.520636 15 H 2.887866 2.799538 3.906396 2.398209 3.799691 16 H 2.900223 2.800572 3.917281 2.421334 3.795421 6 7 8 9 10 6 C 0.000000 7 H 1.086809 0.000000 8 H 1.086545 1.742673 0.000000 9 C 2.566050 2.797847 2.795729 0.000000 10 C 2.964843 2.886273 2.883799 1.317257 0.000000 11 H 3.520355 3.799317 3.791640 1.076663 2.063286 12 H 4.038075 3.905340 3.898366 2.085468 1.073349 13 H 2.659394 2.398478 2.397669 2.102366 1.072530 14 C 1.534383 2.152654 2.152269 1.514826 2.535226 15 H 2.152393 3.045459 2.496678 2.123892 3.216303 16 H 2.152417 2.497640 3.044968 2.126425 3.218782 11 12 13 14 15 11 H 0.000000 12 H 2.389589 0.000000 13 H 3.040592 1.819566 0.000000 14 C 2.190716 3.503788 2.826834 0.000000 15 H 2.493543 4.097269 3.573122 1.086869 0.000000 16 H 2.504697 4.104209 3.574118 1.086470 1.743023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611989 0.469218 -0.008202 2 6 0 1.863155 -0.614526 0.003698 3 1 0 3.683535 0.403774 -0.010748 4 1 0 2.201999 1.460482 -0.015046 5 1 0 2.345653 -1.577047 0.010323 6 6 0 0.350186 -0.679406 0.002567 7 1 0 0.030663 -1.250699 0.870140 8 1 0 0.033880 -1.240467 -0.872500 9 6 0 -1.865627 0.614730 0.002841 10 6 0 -2.607503 -0.473716 -0.005615 11 1 0 -2.354445 1.573993 -0.005748 12 1 0 -3.679151 -0.414756 -0.018767 13 1 0 -2.191364 -1.462222 -0.007669 14 6 0 -0.352428 0.684642 0.008968 15 1 0 -0.033306 1.255272 -0.859263 16 1 0 -0.036093 1.246012 0.883733 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3460290 1.6784351 1.4885367 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 217.2043829628 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689051787 A.U. after 12 cycles Convg = 0.5459D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385085 0.000529011 0.000758833 2 6 0.000223032 -0.000730991 -0.000764257 3 1 -0.000124064 0.000059388 0.000054644 4 1 0.000144921 0.000037592 0.000097082 5 1 -0.000018505 0.000064270 0.000053224 6 6 0.000252077 0.000397709 -0.000217852 7 1 0.000162655 -0.000003651 -0.000218396 8 1 0.000149190 -0.000106824 0.000094294 9 6 0.000501221 -0.000128608 0.001171831 10 6 0.000237650 -0.000799948 -0.000576858 11 1 -0.000037394 0.000342400 -0.000484155 12 1 -0.000136517 0.000214500 -0.000101966 13 1 -0.000253052 0.000217026 -0.000127483 14 6 -0.000192033 -0.000199676 0.000172957 15 1 -0.000206962 0.000009932 0.000136306 16 1 -0.000317134 0.000097870 -0.000048204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171831 RMS 0.000357227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001141274 RMS 0.000291242 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 7.87D-01 RLast= 2.22D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00135 0.00251 0.00338 0.01239 0.01451 Eigenvalues --- 0.02604 0.02663 0.02718 0.03100 0.03767 Eigenvalues --- 0.03787 0.05062 0.05345 0.09641 0.09652 Eigenvalues --- 0.12803 0.13058 0.13917 0.15831 0.16002 Eigenvalues --- 0.16009 0.16046 0.16091 0.21599 0.21731 Eigenvalues --- 0.22052 0.26367 0.27316 0.27601 0.34579 Eigenvalues --- 0.35318 0.36038 0.36165 0.36756 0.36876 Eigenvalues --- 0.36935 0.37109 0.37430 0.37882 0.39709 Eigenvalues --- 0.53384 0.633811000.000001000.000001000.00000 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=-3.40354296D-05. Quartic linear search produced a step of -0.16076. Iteration 1 RMS(Cart)= 0.01132657 RMS(Int)= 0.00005673 Iteration 2 RMS(Cart)= 0.00007657 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48942 -0.00114 0.00073 -0.00293 -0.00220 2.48722 R2 2.02871 -0.00013 0.00029 -0.00075 -0.00046 2.02825 R3 2.02716 -0.00016 0.00066 -0.00135 -0.00069 2.02647 R4 2.03468 0.00005 0.00018 -0.00008 0.00010 2.03478 R5 2.86173 -0.00025 -0.00041 -0.00004 -0.00045 2.86127 R6 2.05377 -0.00010 0.00031 -0.00059 -0.00028 2.05349 R7 2.05327 0.00016 -0.00038 0.00099 0.00061 2.05388 R8 2.89956 0.00037 0.00059 0.00057 0.00116 2.90072 R9 2.48925 -0.00085 0.00088 -0.00272 -0.00184 2.48741 R10 2.03460 0.00002 0.00021 -0.00012 0.00010 2.03469 R11 2.86261 -0.00031 -0.00022 -0.00122 -0.00144 2.86117 R12 2.02834 0.00004 -0.00005 0.00023 0.00018 2.02852 R13 2.02679 -0.00010 0.00009 -0.00004 0.00005 2.02684 R14 2.05388 -0.00011 -0.00010 -0.00028 -0.00038 2.05351 R15 2.05313 0.00016 0.00040 -0.00001 0.00039 2.05352 A1 2.11444 -0.00006 0.00077 -0.00107 -0.00030 2.11414 A2 2.14481 0.00005 0.00073 -0.00041 0.00032 2.14513 A3 2.02394 0.00001 -0.00151 0.00148 -0.00002 2.02392 A4 2.07231 0.00008 -0.00002 0.00044 0.00042 2.07273 A5 2.21825 -0.00003 -0.00060 0.00096 0.00036 2.21861 A6 1.99261 -0.00005 0.00061 -0.00138 -0.00077 1.99184 A7 1.89194 -0.00019 -0.00071 -0.00074 -0.00145 1.89049 A8 1.88975 -0.00003 0.00101 -0.00079 0.00022 1.88997 A9 2.00358 0.00003 0.00047 -0.00093 -0.00046 2.00312 A10 1.86072 0.00008 -0.00048 0.00170 0.00122 1.86194 A11 1.90641 0.00010 -0.00086 0.00183 0.00097 1.90738 A12 1.90615 0.00001 0.00050 -0.00088 -0.00038 1.90578 A13 2.07196 -0.00008 -0.00039 0.00132 0.00090 2.07286 A14 2.21524 0.00077 0.00063 0.00173 0.00233 2.21757 A15 1.99592 -0.00069 -0.00024 -0.00292 -0.00319 1.99274 A16 2.11413 -0.00005 0.00092 -0.00102 -0.00011 2.11402 A17 2.14487 0.00012 0.00048 -0.00010 0.00036 2.14523 A18 2.02415 -0.00006 -0.00140 0.00119 -0.00023 2.02393 A19 2.00025 0.00096 0.00150 0.00070 0.00220 2.00245 A20 1.90599 -0.00012 -0.00068 0.00210 0.00144 1.90743 A21 1.90643 -0.00015 -0.00041 0.00000 -0.00042 1.90601 A22 1.89052 -0.00040 0.00146 -0.00296 -0.00150 1.88902 A23 1.89436 -0.00051 -0.00074 -0.00227 -0.00302 1.89135 A24 1.86128 0.00017 -0.00133 0.00257 0.00124 1.86252 D1 -0.00063 0.00000 0.00103 0.00084 0.00188 0.00125 D2 -3.13651 -0.00012 -0.00095 -0.00456 -0.00551 3.14116 D3 -3.14128 0.00000 0.00008 0.00212 0.00220 -3.13909 D4 0.00601 -0.00012 -0.00190 -0.00328 -0.00519 0.00082 D5 -2.15336 0.00008 0.01466 0.00345 0.01811 -2.13525 D6 2.11770 0.00010 0.01508 0.00225 0.01732 2.13502 D7 -0.01683 0.00009 0.01332 0.00463 0.01795 0.00112 D8 0.99371 -0.00003 0.01276 -0.00175 0.01102 1.00473 D9 -1.01841 -0.00001 0.01317 -0.00294 0.01023 -1.00818 D10 3.13024 -0.00002 0.01142 -0.00057 0.01086 3.14110 D11 3.13798 0.00012 -0.00085 0.00657 0.00572 -3.13948 D12 1.01378 0.00007 -0.00329 0.00835 0.00506 1.01884 D13 -1.01566 0.00001 -0.00109 0.00409 0.00300 -1.01266 D14 -1.01650 -0.00003 -0.00211 0.00635 0.00424 -1.01226 D15 -3.14071 -0.00008 -0.00454 0.00813 0.00358 -3.13713 D16 1.11304 -0.00014 -0.00235 0.00387 0.00152 1.11456 D17 1.01235 0.00013 -0.00289 0.00892 0.00603 1.01838 D18 -1.11186 0.00007 -0.00533 0.01070 0.00537 -1.10649 D19 -3.14130 0.00001 -0.00313 0.00644 0.00331 -3.13798 D20 -0.00218 -0.00007 0.00105 0.00092 0.00197 -0.00020 D21 3.13085 0.00045 0.00451 0.00961 0.01413 -3.13820 D22 -3.13139 -0.00040 -0.00351 -0.01254 -0.01605 3.13574 D23 0.00164 0.00011 -0.00005 -0.00384 -0.00389 -0.00226 D24 0.00145 0.00010 0.00034 -0.00212 -0.00177 -0.00032 D25 2.13409 0.00030 0.00161 -0.00114 0.00045 2.13454 D26 -2.13464 0.00003 0.00042 -0.00087 -0.00046 -2.13511 D27 -3.12823 -0.00022 -0.00404 -0.01509 -0.01912 3.13584 D28 -0.99559 -0.00003 -0.00277 -0.01412 -0.01689 -1.01248 D29 1.01887 -0.00030 -0.00397 -0.01385 -0.01781 1.00106 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.028832 0.001800 NO RMS Displacement 0.011316 0.001200 NO Predicted change in Energy=-2.190188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167235 -0.376967 0.067702 2 6 0 -0.062772 0.184336 1.235763 3 1 0 1.097673 -0.227669 -0.446086 4 1 0 -0.548138 -1.002714 -0.428931 5 1 0 0.702583 0.802743 1.673049 6 6 0 -1.317953 0.067217 2.074432 7 1 0 -1.709018 1.066577 2.245267 8 1 0 -1.042015 -0.330395 3.047595 9 6 0 -3.675252 -0.924956 2.302446 10 6 0 -3.904483 -0.360030 3.469028 11 1 0 -4.443897 -1.538145 1.863702 12 1 0 -4.837389 -0.502230 3.980643 13 1 0 -3.187761 0.265364 3.964580 14 6 0 -2.419429 -0.810774 1.464436 15 1 0 -2.029752 -1.811388 1.297782 16 1 0 -2.692913 -0.415549 0.489826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316180 0.000000 3 H 1.073304 2.084465 0.000000 4 H 1.072364 2.101399 1.819254 0.000000 5 H 2.062874 1.076761 2.389263 3.040115 0.000000 6 C 2.535754 1.514121 3.503601 2.829169 2.187389 7 H 3.216509 2.123104 4.098288 3.575044 2.492561 8 H 3.216242 2.122875 4.098124 3.575215 2.493391 9 C 4.478737 3.926622 5.551707 4.152748 4.748318 10 C 5.305487 4.476890 6.353518 5.183838 5.079629 11 H 5.082961 4.749264 6.145036 4.551900 5.657063 12 H 6.353980 5.550019 7.409202 6.171913 6.141599 13 H 5.182108 4.149526 6.169441 5.280017 4.546941 14 C 2.971512 2.568339 4.044763 2.668971 3.520499 15 H 2.897829 2.802815 3.915358 2.414678 3.800021 16 H 2.891388 2.798915 3.908935 2.406021 3.796531 6 7 8 9 10 6 C 0.000000 7 H 1.086662 0.000000 8 H 1.086868 1.743604 0.000000 9 C 2.567734 2.799205 2.800480 0.000000 10 C 2.969440 2.890132 2.893477 1.316283 0.000000 11 H 3.520387 3.796016 3.799087 1.076714 2.063006 12 H 4.042813 3.906327 3.912157 2.084611 1.073445 13 H 2.666103 2.405133 2.408323 2.101713 1.072558 14 C 1.534996 2.153793 2.152771 1.514065 2.535142 15 H 2.153834 3.046847 2.496159 2.121977 3.214866 16 H 2.152802 2.499264 3.045472 2.123695 3.216618 11 12 13 14 15 11 H 0.000000 12 H 2.389435 0.000000 13 H 3.040430 1.819541 0.000000 14 C 2.187912 3.503289 2.828273 0.000000 15 H 2.494599 4.098105 3.572912 1.086670 0.000000 16 H 2.492730 4.097816 3.575253 1.086674 1.743830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611170 0.470714 -0.001605 2 6 0 -1.864738 -0.613337 -0.000047 3 1 0 -3.682563 0.406712 -0.002813 4 1 0 -2.200041 1.461137 -0.002883 5 1 0 -2.348403 -1.575356 -0.001181 6 6 0 -0.352137 -0.681159 0.001240 7 1 0 -0.034983 -1.248529 -0.869587 8 1 0 -0.036867 -1.246979 0.874015 9 6 0 1.865289 0.613554 0.000567 10 6 0 2.609917 -0.471862 -0.001163 11 1 0 2.350440 1.574759 -0.004407 12 1 0 3.681534 -0.409574 -0.007584 13 1 0 2.197119 -1.461799 0.000413 14 6 0 0.352790 0.682398 0.002180 15 1 0 0.039123 1.248023 0.875411 16 1 0 0.034934 1.249757 -0.868413 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3586414 1.6773401 1.4878896 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 217.2125759385 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689067091 A.U. after 12 cycles Convg = 0.5488D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033795 -0.000072698 -0.000302600 2 6 -0.000118392 0.000335648 0.000330877 3 1 0.000061184 -0.000000001 -0.000054771 4 1 -0.000029208 -0.000148125 -0.000022186 5 1 0.000052113 -0.000066372 0.000076345 6 6 0.000156831 -0.000391626 0.000041913 7 1 -0.000049828 0.000003256 -0.000077550 8 1 0.000023048 0.000092580 -0.000049378 9 6 -0.000151806 0.000473185 -0.000465633 10 6 -0.000225354 0.000242589 0.000219692 11 1 0.000071148 -0.000178117 0.000020319 12 1 0.000104768 -0.000135092 0.000109529 13 1 -0.000030350 -0.000089646 0.000026463 14 6 0.000065080 -0.000051287 0.000247581 15 1 0.000219133 0.000041148 -0.000125762 16 1 -0.000182162 -0.000055440 0.000025161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473185 RMS 0.000174238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000442510 RMS 0.000118619 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 6.99D-01 RLast= 5.51D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00133 0.00254 0.00336 0.01244 0.01690 Eigenvalues --- 0.02603 0.02685 0.02745 0.03676 0.03720 Eigenvalues --- 0.03884 0.05020 0.05345 0.09584 0.09639 Eigenvalues --- 0.12873 0.13557 0.13948 0.15372 0.15989 Eigenvalues --- 0.16005 0.16028 0.16059 0.21532 0.21727 Eigenvalues --- 0.22051 0.25467 0.27309 0.27670 0.34259 Eigenvalues --- 0.35313 0.36092 0.36166 0.36748 0.36925 Eigenvalues --- 0.36936 0.37053 0.37433 0.37879 0.39151 Eigenvalues --- 0.53415 0.653081000.000001000.000001000.00000 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=-4.94308354D-06. Quartic linear search produced a step of -0.22997. Iteration 1 RMS(Cart)= 0.00273943 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48722 0.00044 0.00051 -0.00002 0.00049 2.48771 R2 2.02825 0.00008 0.00010 0.00006 0.00016 2.02841 R3 2.02647 0.00012 0.00016 0.00013 0.00028 2.02676 R4 2.03478 0.00003 -0.00002 0.00012 0.00010 2.03488 R5 2.86127 -0.00001 0.00010 -0.00036 -0.00026 2.86101 R6 2.05349 0.00001 0.00006 0.00001 0.00008 2.05357 R7 2.05388 -0.00007 -0.00014 0.00001 -0.00013 2.05376 R8 2.90072 -0.00007 -0.00027 0.00016 -0.00010 2.90062 R9 2.48741 0.00035 0.00042 -0.00003 0.00039 2.48781 R10 2.03469 0.00004 -0.00002 0.00015 0.00013 2.03482 R11 2.86117 0.00012 0.00033 -0.00035 -0.00002 2.86115 R12 2.02852 -0.00002 -0.00004 0.00001 -0.00003 2.02848 R13 2.02684 -0.00006 -0.00001 -0.00007 -0.00008 2.02676 R14 2.05351 0.00006 0.00009 0.00002 0.00010 2.05361 R15 2.05352 0.00000 -0.00009 0.00020 0.00011 2.05362 A1 2.11414 0.00002 0.00007 0.00009 0.00016 2.11429 A2 2.14513 0.00001 -0.00007 0.00024 0.00017 2.14530 A3 2.02392 -0.00003 0.00001 -0.00033 -0.00032 2.02360 A4 2.07273 0.00004 -0.00010 0.00034 0.00025 2.07298 A5 2.21861 -0.00003 -0.00008 -0.00010 -0.00018 2.21843 A6 1.99184 0.00000 0.00018 -0.00024 -0.00006 1.99178 A7 1.89049 0.00001 0.00033 -0.00083 -0.00050 1.88999 A8 1.88997 -0.00007 -0.00005 0.00017 0.00012 1.89009 A9 2.00312 0.00007 0.00011 0.00007 0.00017 2.00330 A10 1.86194 0.00002 -0.00028 0.00041 0.00013 1.86207 A11 1.90738 -0.00010 -0.00022 -0.00074 -0.00096 1.90642 A12 1.90578 0.00008 0.00009 0.00096 0.00104 1.90682 A13 2.07286 -0.00007 -0.00021 0.00020 0.00000 2.07286 A14 2.21757 0.00026 -0.00054 0.00156 0.00103 2.21860 A15 1.99274 -0.00019 0.00073 -0.00175 -0.00102 1.99172 A16 2.11402 0.00003 0.00003 0.00024 0.00027 2.11429 A17 2.14523 0.00001 -0.00008 0.00020 0.00012 2.14535 A18 2.02393 -0.00004 0.00005 -0.00045 -0.00039 2.02354 A19 2.00245 0.00026 -0.00050 0.00170 0.00120 2.00364 A20 1.90743 -0.00026 -0.00033 -0.00047 -0.00080 1.90663 A21 1.90601 0.00010 0.00010 0.00030 0.00039 1.90641 A22 1.88902 0.00013 0.00034 0.00105 0.00140 1.89041 A23 1.89135 -0.00026 0.00069 -0.00251 -0.00182 1.88953 A24 1.86252 0.00001 -0.00028 -0.00021 -0.00049 1.86203 D1 0.00125 -0.00003 -0.00043 -0.00081 -0.00124 0.00001 D2 3.14116 0.00003 0.00127 -0.00028 0.00099 -3.14103 D3 -3.13909 -0.00011 -0.00051 -0.00324 -0.00375 3.14035 D4 0.00082 -0.00006 0.00119 -0.00271 -0.00152 -0.00070 D5 -2.13525 -0.00001 -0.00417 0.00267 -0.00149 -2.13674 D6 2.13502 0.00000 -0.00398 0.00254 -0.00145 2.13358 D7 0.00112 -0.00009 -0.00413 0.00113 -0.00300 -0.00188 D8 1.00473 0.00004 -0.00253 0.00318 0.00065 1.00538 D9 -1.00818 0.00006 -0.00235 0.00304 0.00069 -1.00749 D10 3.14110 -0.00004 -0.00250 0.00164 -0.00086 3.14024 D11 -3.13948 0.00008 -0.00131 0.00191 0.00059 -3.13889 D12 1.01884 -0.00008 -0.00116 -0.00030 -0.00146 1.01738 D13 -1.01266 0.00000 -0.00069 0.00005 -0.00064 -1.01330 D14 -1.01226 0.00005 -0.00097 0.00030 -0.00067 -1.01294 D15 -3.13713 -0.00010 -0.00082 -0.00190 -0.00273 -3.13985 D16 1.11456 -0.00003 -0.00035 -0.00156 -0.00191 1.11265 D17 1.01838 0.00006 -0.00139 0.00092 -0.00047 1.01791 D18 -1.10649 -0.00010 -0.00124 -0.00129 -0.00252 -1.10901 D19 -3.13798 -0.00002 -0.00076 -0.00094 -0.00170 -3.13969 D20 -0.00020 0.00009 -0.00045 0.00083 0.00037 0.00017 D21 -3.13820 -0.00015 -0.00325 -0.00015 -0.00340 3.14158 D22 3.13574 0.00026 0.00369 0.00321 0.00691 -3.14054 D23 -0.00226 0.00002 0.00090 0.00223 0.00313 0.00087 D24 -0.00032 -0.00001 0.00041 -0.00305 -0.00264 -0.00297 D25 2.13454 -0.00008 -0.00010 -0.00170 -0.00180 2.13274 D26 -2.13511 -0.00013 0.00011 -0.00271 -0.00260 -2.13771 D27 3.13584 0.00015 0.00440 -0.00076 0.00364 3.13948 D28 -1.01248 0.00009 0.00388 0.00059 0.00448 -1.00801 D29 1.00106 0.00003 0.00410 -0.00041 0.00368 1.00474 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.011045 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-3.969135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167608 -0.378573 0.067744 2 6 0 -0.062475 0.185007 1.234984 3 1 0 1.098082 -0.230322 -0.446459 4 1 0 -0.546876 -1.007156 -0.426909 5 1 0 0.703201 0.803360 1.671914 6 6 0 -1.317223 0.068341 2.074115 7 1 0 -1.707962 1.068019 2.244086 8 1 0 -1.041012 -0.328463 3.047456 9 6 0 -3.676167 -0.922480 2.301501 10 6 0 -3.906147 -0.360729 3.469702 11 1 0 -4.442844 -1.538189 1.862678 12 1 0 -4.837425 -0.508075 3.982787 13 1 0 -3.190353 0.264350 3.966900 14 6 0 -2.419723 -0.808469 1.464410 15 1 0 -2.029707 -1.808714 1.295987 16 1 0 -2.694259 -0.412489 0.490338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316438 0.000000 3 H 1.073389 2.084860 0.000000 4 H 1.072514 2.101853 1.819269 0.000000 5 H 2.063295 1.076814 2.389965 3.040678 0.000000 6 C 2.535741 1.513983 3.503740 2.829356 2.187266 7 H 3.216653 2.122645 4.098610 3.576128 2.492214 8 H 3.215891 2.122791 4.097902 3.574355 2.493074 9 C 4.478851 3.927181 5.551920 4.152571 4.749080 10 C 5.307458 4.479465 6.355755 5.185185 5.082641 11 H 5.081610 4.748793 6.143654 4.550030 5.656945 12 H 6.355681 5.552561 7.411181 6.172788 6.144797 13 H 5.185814 4.153706 6.173581 5.283016 4.551621 14 C 2.971493 2.568317 4.044827 2.669105 3.520470 15 H 2.895182 2.801543 3.912864 2.410323 3.799084 16 H 2.893098 2.799604 3.910578 2.409610 3.796991 6 7 8 9 10 6 C 0.000000 7 H 1.086702 0.000000 8 H 1.086802 1.743670 0.000000 9 C 2.568666 2.799859 2.802382 0.000000 10 C 2.972253 2.894041 2.896261 1.316491 0.000000 11 H 3.520675 3.797022 3.799947 1.076781 2.063245 12 H 4.045628 3.911610 3.914058 2.084940 1.073427 13 H 2.670144 2.410696 2.411735 2.101936 1.072517 14 C 1.534941 2.153069 2.153436 1.514057 2.535965 15 H 2.153242 3.045981 2.497259 2.123040 3.216010 16 H 2.153085 2.498063 3.046167 2.122391 3.216824 11 12 13 14 15 11 H 0.000000 12 H 2.389915 0.000000 13 H 3.040663 1.819269 0.000000 14 C 2.187264 3.503961 2.829711 0.000000 15 H 2.493502 4.098028 3.574698 1.086724 0.000000 16 H 2.491599 4.098719 3.576409 1.086731 1.743601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611349 -0.471379 -0.000139 2 6 0 1.865423 0.613335 -0.000928 3 1 0 3.682876 -0.408186 -0.000955 4 1 0 2.199733 -1.461759 0.002466 5 1 0 2.349458 1.575227 -0.002430 6 6 0 0.352989 0.681787 0.000709 7 1 0 0.036343 1.248586 -0.870723 8 1 0 0.038095 1.248518 0.872946 9 6 0 -1.865250 -0.613379 -0.001103 10 6 0 -2.611779 0.470983 0.000056 11 1 0 -2.348873 -1.575441 -0.002975 12 1 0 -3.683311 0.407224 -0.000677 13 1 0 -2.200742 1.461607 0.001931 14 6 0 -0.352719 -0.681305 0.000974 15 1 0 -0.037550 -1.247596 0.873300 16 1 0 -0.036109 -1.248426 -0.870300 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615044 1.6762775 1.4870985 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 217.1821414029 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070336 A.U. after 13 cycles Convg = 0.3041D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065415 -0.000109016 -0.000041687 2 6 0.000048753 0.000002576 0.000064703 3 1 0.000009535 0.000029742 -0.000007964 4 1 -0.000034134 0.000047670 -0.000007342 5 1 -0.000016636 0.000010841 -0.000035341 6 6 -0.000104334 -0.000053282 0.000012727 7 1 -0.000010896 0.000017825 0.000020809 8 1 -0.000034065 0.000016673 -0.000027203 9 6 0.000055493 -0.000103932 0.000086680 10 6 -0.000019417 0.000017129 0.000033429 11 1 -0.000009081 -0.000001053 0.000003396 12 1 -0.000009267 0.000017260 -0.000037091 13 1 0.000031986 -0.000014761 -0.000019515 14 6 0.000004537 0.000144202 -0.000026704 15 1 -0.000024545 -0.000017589 0.000007967 16 1 0.000046656 -0.000004285 -0.000026864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144202 RMS 0.000045566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084426 RMS 0.000030150 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 8.18D-01 RLast= 1.43D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00134 0.00256 0.00339 0.01245 0.01708 Eigenvalues --- 0.02625 0.02677 0.02893 0.03687 0.03811 Eigenvalues --- 0.04237 0.05045 0.05345 0.09581 0.09642 Eigenvalues --- 0.12933 0.13842 0.14294 0.15294 0.15976 Eigenvalues --- 0.16005 0.16026 0.16075 0.21486 0.21768 Eigenvalues --- 0.22052 0.25559 0.27379 0.27852 0.34481 Eigenvalues --- 0.35294 0.36069 0.36169 0.36738 0.36900 Eigenvalues --- 0.36941 0.37138 0.37429 0.37920 0.39366 Eigenvalues --- 0.53509 0.648551000.000001000.000001000.00000 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=-4.93174578D-07. Quartic linear search produced a step of -0.15401. Iteration 1 RMS(Cart)= 0.00154672 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48771 0.00007 -0.00008 0.00025 0.00017 2.48788 R2 2.02841 0.00002 -0.00002 0.00008 0.00005 2.02846 R3 2.02676 0.00000 -0.00004 0.00007 0.00003 2.02678 R4 2.03488 -0.00002 -0.00002 -0.00004 -0.00005 2.03483 R5 2.86101 0.00007 0.00004 0.00020 0.00024 2.86125 R6 2.05357 0.00002 -0.00001 0.00006 0.00005 2.05362 R7 2.05376 -0.00004 0.00002 -0.00015 -0.00013 2.05362 R8 2.90062 -0.00008 0.00002 -0.00025 -0.00023 2.90039 R9 2.48781 -0.00001 -0.00006 0.00009 0.00003 2.48783 R10 2.03482 0.00001 -0.00002 0.00003 0.00001 2.03483 R11 2.86115 0.00000 0.00000 0.00005 0.00005 2.86120 R12 2.02848 -0.00001 0.00001 -0.00004 -0.00004 2.02845 R13 2.02676 0.00000 0.00001 -0.00002 -0.00001 2.02675 R14 2.05361 0.00001 -0.00002 0.00003 0.00002 2.05363 R15 2.05362 0.00001 -0.00002 0.00001 -0.00001 2.05362 A1 2.11429 0.00000 -0.00002 -0.00002 -0.00004 2.11425 A2 2.14530 -0.00002 -0.00003 -0.00013 -0.00016 2.14514 A3 2.02360 0.00002 0.00005 0.00015 0.00020 2.02380 A4 2.07298 -0.00003 -0.00004 -0.00005 -0.00009 2.07289 A5 2.21843 0.00002 0.00003 -0.00008 -0.00005 2.21838 A6 1.99178 0.00001 0.00001 0.00013 0.00014 1.99192 A7 1.88999 0.00001 0.00008 0.00015 0.00022 1.89021 A8 1.89009 0.00000 -0.00002 -0.00002 -0.00004 1.89005 A9 2.00330 0.00002 -0.00003 0.00002 0.00000 2.00329 A10 1.86207 -0.00001 -0.00002 -0.00007 -0.00009 1.86198 A11 1.90642 0.00000 0.00015 -0.00010 0.00004 1.90646 A12 1.90682 -0.00002 -0.00016 0.00002 -0.00014 1.90667 A13 2.07286 0.00002 0.00000 0.00004 0.00005 2.07291 A14 2.21860 -0.00005 -0.00016 -0.00004 -0.00020 2.21840 A15 1.99172 0.00003 0.00016 0.00000 0.00016 1.99188 A16 2.11429 0.00000 -0.00004 -0.00001 -0.00005 2.11425 A17 2.14535 -0.00004 -0.00002 -0.00018 -0.00020 2.14515 A18 2.02354 0.00004 0.00006 0.00019 0.00025 2.02379 A19 2.00364 -0.00008 -0.00018 -0.00015 -0.00033 2.00331 A20 1.90663 0.00004 0.00012 -0.00025 -0.00013 1.90650 A21 1.90641 0.00000 -0.00006 0.00031 0.00025 1.90666 A22 1.89041 -0.00002 -0.00022 -0.00004 -0.00026 1.89016 A23 1.88953 0.00008 0.00028 0.00026 0.00054 1.89007 A24 1.86203 -0.00002 0.00008 -0.00014 -0.00006 1.86197 D1 0.00001 -0.00001 0.00019 -0.00049 -0.00030 -0.00029 D2 -3.14103 -0.00003 -0.00015 -0.00092 -0.00107 3.14108 D3 3.14035 0.00005 0.00058 0.00094 0.00151 -3.14132 D4 -0.00070 0.00004 0.00023 0.00051 0.00074 0.00005 D5 -2.13674 0.00000 0.00023 0.00152 0.00174 -2.13500 D6 2.13358 0.00000 0.00022 0.00153 0.00175 2.13533 D7 -0.00188 0.00002 0.00046 0.00151 0.00197 0.00009 D8 1.00538 -0.00001 -0.00010 0.00111 0.00101 1.00638 D9 -1.00749 -0.00001 -0.00011 0.00112 0.00102 -1.00647 D10 3.14024 0.00001 0.00013 0.00110 0.00123 3.14147 D11 -3.13889 -0.00005 -0.00009 -0.00295 -0.00304 3.14125 D12 1.01738 0.00000 0.00022 -0.00260 -0.00238 1.01500 D13 -1.01330 0.00000 0.00010 -0.00247 -0.00238 -1.01568 D14 -1.01294 -0.00003 0.00010 -0.00282 -0.00272 -1.01565 D15 -3.13985 0.00002 0.00042 -0.00247 -0.00205 3.14128 D16 1.11265 0.00002 0.00029 -0.00235 -0.00205 1.11060 D17 1.01791 -0.00004 0.00007 -0.00295 -0.00288 1.01503 D18 -1.10901 0.00000 0.00039 -0.00261 -0.00222 -1.11123 D19 -3.13969 0.00000 0.00026 -0.00248 -0.00222 3.14128 D20 0.00017 -0.00002 -0.00006 -0.00003 -0.00009 0.00008 D21 3.14158 0.00000 0.00052 -0.00034 0.00018 -3.14142 D22 -3.14054 -0.00004 -0.00106 0.00007 -0.00100 -3.14153 D23 0.00087 -0.00002 -0.00048 -0.00024 -0.00073 0.00015 D24 -0.00297 0.00002 0.00041 0.00252 0.00293 -0.00004 D25 2.13274 0.00000 0.00028 0.00206 0.00234 2.13508 D26 -2.13771 0.00002 0.00040 0.00202 0.00242 -2.13529 D27 3.13948 0.00000 -0.00056 0.00262 0.00206 3.14153 D28 -1.00801 -0.00002 -0.00069 0.00216 0.00147 -1.00654 D29 1.00474 0.00000 -0.00057 0.00211 0.00155 1.00628 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004642 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-3.577927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167939 -0.379006 0.068105 2 6 0 -0.062123 0.184077 1.235692 3 1 0 1.098721 -0.231088 -0.445693 4 1 0 -0.547586 -1.005452 -0.427784 5 1 0 0.704007 0.801352 1.673282 6 6 0 -1.317850 0.068795 2.073775 7 1 0 -1.708259 1.068778 2.242871 8 1 0 -1.042812 -0.327542 3.047558 9 6 0 -3.675702 -0.923505 2.302035 10 6 0 -3.905685 -0.360731 3.469757 11 1 0 -4.441859 -1.540645 1.864307 12 1 0 -4.836513 -0.508604 3.983467 13 1 0 -3.190289 0.265870 3.965598 14 6 0 -2.420161 -0.807833 1.463771 15 1 0 -2.029699 -1.807747 1.294362 16 1 0 -2.695410 -0.411300 0.490129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316529 0.000000 3 H 1.073417 2.084941 0.000000 4 H 1.072528 2.101857 1.819419 0.000000 5 H 2.063300 1.076786 2.389935 3.040641 0.000000 6 C 2.535903 1.514108 3.503921 2.829330 2.187451 7 H 3.216489 2.122939 4.098435 3.575191 2.492985 8 H 3.216474 2.122820 4.098569 3.575306 2.492873 9 C 4.478894 3.927057 5.551987 4.152558 4.748927 10 C 5.307163 4.478932 6.355441 5.184913 5.082029 11 H 5.081927 4.748885 6.144027 4.550327 5.656976 12 H 6.355422 5.552015 7.410903 6.172592 6.144127 13 H 5.184979 4.152650 6.172687 5.282229 4.550494 14 C 2.971538 2.568316 4.044901 2.669002 3.520482 15 H 2.893893 2.800385 3.911605 2.409590 3.797910 16 H 2.894462 2.800810 3.911990 2.410130 3.798211 6 7 8 9 10 6 C 0.000000 7 H 1.086729 0.000000 8 H 1.086730 1.743575 0.000000 9 C 2.568312 2.800629 2.800551 0.000000 10 C 2.971556 2.894378 2.894027 1.316504 0.000000 11 H 3.520455 3.798021 3.798055 1.076784 2.063287 12 H 4.044910 3.912005 3.911633 2.084908 1.073408 13 H 2.669056 2.410158 2.409687 2.101828 1.072510 14 C 1.534819 2.153014 2.153172 1.514083 2.535875 15 H 2.153049 3.045881 2.497728 2.122879 3.216446 16 H 2.153159 2.497439 3.046069 2.122811 3.216443 11 12 13 14 15 11 H 0.000000 12 H 2.389916 0.000000 13 H 3.040616 1.819391 0.000000 14 C 2.187397 3.503878 2.829324 0.000000 15 H 2.492930 4.098447 3.575243 1.086733 0.000000 16 H 2.492764 4.098439 3.575241 1.086728 1.743567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611403 -0.471221 -0.000234 2 6 0 -1.865253 0.613450 -0.000070 3 1 0 -3.682946 -0.407810 0.000041 4 1 0 -2.199780 -1.461616 -0.000140 5 1 0 -2.349208 1.575352 0.000074 6 6 0 -0.352679 0.681589 0.000209 7 1 0 -0.036768 1.248089 0.872136 8 1 0 -0.036632 1.248447 -0.871439 9 6 0 1.865233 -0.613437 -0.000010 10 6 0 2.611418 0.471178 -0.000187 11 1 0 2.349125 -1.575369 0.000028 12 1 0 3.682949 0.407713 -0.000366 13 1 0 2.199863 1.461582 -0.000084 14 6 0 0.352682 -0.681545 0.000179 15 1 0 0.036554 -1.248209 -0.871569 16 1 0 0.036866 -1.248264 0.871998 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607853 1.6764821 1.4872446 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 217.1861670648 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070640 A.U. after 13 cycles Convg = 0.1425D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019704 0.000046935 0.000008024 2 6 -0.000006819 0.000002673 -0.000043429 3 1 0.000002269 -0.000018787 0.000017621 4 1 0.000013471 -0.000001162 0.000011339 5 1 0.000000210 -0.000004599 0.000001875 6 6 -0.000002535 -0.000021033 -0.000032231 7 1 0.000019623 0.000014813 0.000002068 8 1 -0.000009025 -0.000006289 0.000004645 9 6 -0.000002578 -0.000000517 0.000009438 10 6 -0.000010094 -0.000000807 -0.000009580 11 1 -0.000000540 -0.000004334 0.000005070 12 1 -0.000000102 0.000000963 -0.000004010 13 1 0.000004112 -0.000005911 0.000002606 14 6 0.000018058 0.000001809 0.000033691 15 1 -0.000013692 -0.000009745 -0.000000405 16 1 0.000007344 0.000005991 -0.000006723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046935 RMS 0.000014529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045035 RMS 0.000011326 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 8.48D-01 RLast= 1.02D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00130 0.00261 0.00352 0.01276 0.01708 Eigenvalues --- 0.02667 0.02724 0.03061 0.03674 0.03800 Eigenvalues --- 0.04496 0.05000 0.05345 0.09551 0.09668 Eigenvalues --- 0.13062 0.13906 0.14075 0.15192 0.15973 Eigenvalues --- 0.16008 0.16022 0.16038 0.21308 0.21573 Eigenvalues --- 0.22066 0.25401 0.27291 0.27473 0.34669 Eigenvalues --- 0.35366 0.36059 0.36240 0.36724 0.36897 Eigenvalues --- 0.36968 0.37132 0.37430 0.37897 0.39463 Eigenvalues --- 0.54117 0.656091000.000001000.000001000.00000 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=-5.99271496D-08. Quartic linear search produced a step of -0.13228. Iteration 1 RMS(Cart)= 0.00028501 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48788 -0.00005 -0.00002 -0.00004 -0.00007 2.48781 R2 2.02846 -0.00001 -0.00001 -0.00001 -0.00002 2.02845 R3 2.02678 -0.00001 0.00000 -0.00003 -0.00003 2.02675 R4 2.03483 0.00000 0.00001 -0.00002 -0.00001 2.03482 R5 2.86125 0.00000 -0.00003 0.00004 0.00001 2.86126 R6 2.05362 0.00001 -0.00001 0.00003 0.00002 2.05364 R7 2.05362 0.00000 0.00002 -0.00002 0.00000 2.05362 R8 2.90039 -0.00001 0.00003 -0.00008 -0.00005 2.90034 R9 2.48783 -0.00001 0.00000 -0.00003 -0.00003 2.48780 R10 2.03483 0.00000 0.00000 0.00001 0.00000 2.03483 R11 2.86120 0.00001 -0.00001 0.00003 0.00002 2.86122 R12 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 R13 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 R14 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R15 2.05362 0.00001 0.00000 0.00002 0.00002 2.05364 A1 2.11425 0.00000 0.00001 -0.00003 -0.00002 2.11423 A2 2.14514 0.00000 0.00002 -0.00002 0.00000 2.14514 A3 2.02380 0.00000 -0.00003 0.00005 0.00002 2.02382 A4 2.07289 -0.00001 0.00001 -0.00005 -0.00004 2.07285 A5 2.21838 0.00002 0.00001 0.00006 0.00007 2.21845 A6 1.99192 -0.00001 -0.00002 -0.00001 -0.00003 1.99189 A7 1.89021 -0.00003 -0.00003 -0.00011 -0.00014 1.89007 A8 1.89005 0.00000 0.00001 0.00004 0.00005 1.89010 A9 2.00329 0.00003 0.00000 0.00012 0.00012 2.00341 A10 1.86198 0.00000 0.00001 -0.00006 -0.00005 1.86193 A11 1.90646 0.00002 -0.00001 0.00014 0.00014 1.90660 A12 1.90667 -0.00002 0.00002 -0.00014 -0.00013 1.90655 A13 2.07291 -0.00001 -0.00001 -0.00002 -0.00003 2.07288 A14 2.21840 0.00001 0.00003 0.00000 0.00003 2.21843 A15 1.99188 0.00000 -0.00002 0.00002 0.00000 1.99188 A16 2.11425 0.00000 0.00001 -0.00002 -0.00001 2.11424 A17 2.14515 0.00000 0.00003 -0.00005 -0.00002 2.14513 A18 2.02379 0.00000 -0.00003 0.00007 0.00003 2.02382 A19 2.00331 0.00002 0.00004 0.00001 0.00005 2.00336 A20 1.90650 0.00001 0.00002 0.00008 0.00009 1.90660 A21 1.90666 -0.00002 -0.00003 -0.00005 -0.00008 1.90658 A22 1.89016 -0.00002 0.00003 -0.00014 -0.00011 1.89005 A23 1.89007 0.00000 -0.00007 0.00013 0.00006 1.89013 A24 1.86197 0.00000 0.00001 -0.00003 -0.00002 1.86195 D1 -0.00029 0.00002 0.00004 0.00034 0.00038 0.00009 D2 3.14108 0.00002 0.00014 0.00067 0.00081 -3.14129 D3 -3.14132 -0.00001 -0.00020 -0.00020 -0.00040 3.14146 D4 0.00005 -0.00001 -0.00010 0.00013 0.00003 0.00008 D5 -2.13500 -0.00001 -0.00023 0.00029 0.00006 -2.13493 D6 2.13533 0.00000 -0.00023 0.00040 0.00017 2.13550 D7 0.00009 0.00000 -0.00026 0.00047 0.00021 0.00030 D8 1.00638 0.00000 -0.00013 0.00061 0.00047 1.00686 D9 -1.00647 0.00001 -0.00013 0.00071 0.00058 -1.00590 D10 3.14147 0.00001 -0.00016 0.00079 0.00063 -3.14109 D11 3.14125 0.00000 0.00040 -0.00015 0.00025 3.14151 D12 1.01500 0.00001 0.00031 -0.00002 0.00029 1.01529 D13 -1.01568 0.00001 0.00031 -0.00001 0.00031 -1.01537 D14 -1.01565 0.00000 0.00036 -0.00010 0.00026 -1.01540 D15 3.14128 0.00000 0.00027 0.00002 0.00029 3.14157 D16 1.11060 0.00000 0.00027 0.00004 0.00031 1.11091 D17 1.01503 0.00000 0.00038 -0.00017 0.00021 1.01523 D18 -1.11123 0.00000 0.00029 -0.00005 0.00024 -1.11098 D19 3.14128 0.00000 0.00029 -0.00003 0.00026 3.14154 D20 0.00008 0.00000 0.00001 -0.00014 -0.00013 -0.00004 D21 -3.14142 -0.00001 -0.00002 -0.00026 -0.00029 3.14147 D22 -3.14153 0.00000 0.00013 -0.00024 -0.00011 3.14154 D23 0.00015 -0.00001 0.00010 -0.00037 -0.00027 -0.00013 D24 -0.00004 -0.00001 -0.00039 0.00042 0.00004 0.00000 D25 2.13508 0.00001 -0.00031 0.00042 0.00011 2.13518 D26 -2.13529 0.00000 -0.00032 0.00038 0.00006 -2.13523 D27 3.14153 -0.00001 -0.00027 0.00032 0.00005 3.14158 D28 -1.00654 0.00001 -0.00019 0.00032 0.00012 -1.00642 D29 1.00628 0.00000 -0.00020 0.00028 0.00007 1.00636 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.717932D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0725 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5141 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0725 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1376 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9072 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.9551 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.7677 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.1036 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.1287 -DE/DX = 0.0 ! ! A7 A(2,6,7) 108.3012 -DE/DX = 0.0 ! ! A8 A(2,6,8) 108.2918 -DE/DX = 0.0 ! ! A9 A(2,6,14) 114.7802 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6837 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.2321 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.2444 -DE/DX = 0.0 ! ! A13 A(10,9,11) 118.7688 -DE/DX = 0.0 ! ! A14 A(10,9,14) 127.1051 -DE/DX = 0.0 ! ! A15 A(11,9,14) 114.1261 -DE/DX = 0.0 ! ! A16 A(9,10,12) 121.1373 -DE/DX = 0.0 ! ! A17 A(9,10,13) 122.9081 -DE/DX = 0.0 ! ! A18 A(12,10,13) 115.9545 -DE/DX = 0.0 ! ! A19 A(6,14,9) 114.7813 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.2346 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.2435 -DE/DX = 0.0 ! ! A22 A(9,14,15) 108.298 -DE/DX = 0.0 ! ! A23 A(9,14,16) 108.293 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6828 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0166 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0292 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0154 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0027 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -122.3263 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 122.3454 -DE/DX = 0.0 ! ! D7 D(1,2,6,14) 0.0051 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 57.6616 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -57.6667 -DE/DX = 0.0 ! ! D10 D(5,2,6,14) -180.007 -DE/DX = 0.0 ! ! D11 D(2,6,14,9) 179.9805 -DE/DX = 0.0 ! ! D12 D(2,6,14,15) 58.1553 -DE/DX = 0.0 ! ! D13 D(2,6,14,16) -58.194 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) -58.1927 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 179.982 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 63.6328 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 58.1566 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -63.6686 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.9822 -DE/DX = 0.0 ! ! D20 D(11,9,10,12) 0.0046 -DE/DX = 0.0 ! ! D21 D(11,9,10,13) 180.0096 -DE/DX = 0.0 ! ! D22 D(14,9,10,12) 180.0034 -DE/DX = 0.0 ! ! D23 D(14,9,10,13) 0.0084 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -0.0022 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 122.3308 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -122.3429 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 179.9966 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -57.6704 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 57.6559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167939 -0.379006 0.068105 2 6 0 -0.062123 0.184077 1.235692 3 1 0 1.098721 -0.231088 -0.445693 4 1 0 -0.547586 -1.005452 -0.427784 5 1 0 0.704007 0.801352 1.673282 6 6 0 -1.317850 0.068795 2.073775 7 1 0 -1.708259 1.068778 2.242871 8 1 0 -1.042812 -0.327542 3.047558 9 6 0 -3.675702 -0.923505 2.302035 10 6 0 -3.905685 -0.360731 3.469757 11 1 0 -4.441859 -1.540645 1.864307 12 1 0 -4.836513 -0.508604 3.983467 13 1 0 -3.190289 0.265870 3.965598 14 6 0 -2.420161 -0.807833 1.463771 15 1 0 -2.029699 -1.807747 1.294362 16 1 0 -2.695410 -0.411300 0.490129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316529 0.000000 3 H 1.073417 2.084941 0.000000 4 H 1.072528 2.101857 1.819419 0.000000 5 H 2.063300 1.076786 2.389935 3.040641 0.000000 6 C 2.535903 1.514108 3.503921 2.829330 2.187451 7 H 3.216489 2.122939 4.098435 3.575191 2.492985 8 H 3.216474 2.122820 4.098569 3.575306 2.492873 9 C 4.478894 3.927057 5.551987 4.152558 4.748927 10 C 5.307163 4.478932 6.355441 5.184913 5.082029 11 H 5.081927 4.748885 6.144027 4.550327 5.656976 12 H 6.355422 5.552015 7.410903 6.172592 6.144127 13 H 5.184979 4.152650 6.172687 5.282229 4.550494 14 C 2.971538 2.568316 4.044901 2.669002 3.520482 15 H 2.893893 2.800385 3.911605 2.409590 3.797910 16 H 2.894462 2.800810 3.911990 2.410130 3.798211 6 7 8 9 10 6 C 0.000000 7 H 1.086729 0.000000 8 H 1.086730 1.743575 0.000000 9 C 2.568312 2.800629 2.800551 0.000000 10 C 2.971556 2.894378 2.894027 1.316504 0.000000 11 H 3.520455 3.798021 3.798055 1.076784 2.063287 12 H 4.044910 3.912005 3.911633 2.084908 1.073408 13 H 2.669056 2.410158 2.409687 2.101828 1.072510 14 C 1.534819 2.153014 2.153172 1.514083 2.535875 15 H 2.153049 3.045881 2.497728 2.122879 3.216446 16 H 2.153159 2.497439 3.046069 2.122811 3.216443 11 12 13 14 15 11 H 0.000000 12 H 2.389916 0.000000 13 H 3.040616 1.819391 0.000000 14 C 2.187397 3.503878 2.829324 0.000000 15 H 2.492930 4.098447 3.575243 1.086733 0.000000 16 H 2.492764 4.098439 3.575241 1.086728 1.743567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611403 -0.471221 -0.000234 2 6 0 -1.865253 0.613450 -0.000070 3 1 0 -3.682946 -0.407810 0.000041 4 1 0 -2.199780 -1.461616 -0.000140 5 1 0 -2.349208 1.575352 0.000074 6 6 0 -0.352679 0.681589 0.000209 7 1 0 -0.036768 1.248089 0.872136 8 1 0 -0.036632 1.248447 -0.871439 9 6 0 1.865233 -0.613437 -0.000010 10 6 0 2.611418 0.471178 -0.000187 11 1 0 2.349125 -1.575369 0.000028 12 1 0 3.682949 0.407713 -0.000366 13 1 0 2.199863 1.461582 -0.000084 14 6 0 0.352682 -0.681545 0.000179 15 1 0 0.036554 -1.248209 -0.871569 16 1 0 0.036866 -1.248264 0.871998 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607853 1.6764821 1.4872446 ********************************************************************** 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 -- -11.15611 -1.10123 -1.05052 -0.97102 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62847 -0.62775 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48698 Alpha occ. eigenvalues -- -0.45705 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19657 0.27680 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33541 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40716 0.40767 0.52210 0.52841 Alpha virt. eigenvalues -- 0.58769 0.63455 0.89158 0.89317 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08500 Alpha virt. eigenvalues -- 1.08904 1.09257 1.11361 1.12392 1.12932 Alpha virt. eigenvalues -- 1.19935 1.26696 1.27502 1.32667 1.34245 Alpha virt. eigenvalues -- 1.35924 1.39651 1.39912 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48547 1.51033 1.51828 1.63340 1.65239 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02909 2.21539 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208962 0.547283 0.397384 0.399102 -0.044726 -0.070122 2 C 0.547283 5.232688 -0.051208 -0.051204 0.404356 0.277204 3 H 0.397384 -0.051208 0.465045 -0.022284 -0.002737 0.002532 4 H 0.399102 -0.051204 -0.022284 0.465840 0.002247 -0.002792 5 H -0.044726 0.404356 -0.002737 0.002247 0.462456 -0.042497 6 C -0.070122 0.277204 0.002532 -0.002792 -0.042497 5.433069 7 H 0.000961 -0.048068 -0.000051 0.000052 -0.000714 0.384246 8 H 0.000965 -0.048089 -0.000051 0.000052 -0.000714 0.384246 9 C 0.000026 0.003224 0.000000 0.000024 -0.000038 -0.068940 10 C -0.000006 0.000026 0.000000 -0.000001 0.000003 -0.005783 11 H 0.000003 -0.000038 0.000000 0.000004 0.000000 0.002377 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 13 H -0.000001 0.000024 0.000000 0.000000 0.000004 0.000771 14 C -0.005785 -0.068938 0.000057 0.000770 0.002377 0.253796 15 H 0.000897 -0.000252 -0.000017 0.000414 -0.000004 -0.044003 16 H 0.000898 -0.000251 -0.000017 0.000414 -0.000004 -0.043980 7 8 9 10 11 12 1 C 0.000961 0.000965 0.000026 -0.000006 0.000003 0.000000 2 C -0.048068 -0.048089 0.003224 0.000026 -0.000038 0.000000 3 H -0.000051 -0.000051 0.000000 0.000000 0.000000 0.000000 4 H 0.000052 0.000052 0.000024 -0.000001 0.000004 0.000000 5 H -0.000714 -0.000714 -0.000038 0.000003 0.000000 0.000000 6 C 0.384246 0.384246 -0.068940 -0.005783 0.002377 0.000057 7 H 0.508616 -0.029539 -0.000250 0.000898 -0.000004 -0.000017 8 H -0.029539 0.508615 -0.000253 0.000897 -0.000004 -0.000017 9 C -0.000250 -0.000253 5.232696 0.547289 0.404359 -0.051211 10 C 0.000898 0.000897 0.547289 5.208953 -0.044725 0.397387 11 H -0.000004 -0.000004 0.404359 -0.044725 0.462459 -0.002737 12 H -0.000017 -0.000017 -0.051211 0.397387 -0.002737 0.465046 13 H 0.000413 0.000415 -0.051206 0.399106 0.002247 -0.022284 14 C -0.044005 -0.043983 0.277193 -0.070125 -0.042503 0.002532 15 H 0.003390 -0.002965 -0.048076 0.000963 -0.000715 -0.000051 16 H -0.002967 0.003387 -0.048089 0.000963 -0.000714 -0.000051 13 14 15 16 1 C -0.000001 -0.005785 0.000897 0.000898 2 C 0.000024 -0.068938 -0.000252 -0.000251 3 H 0.000000 0.000057 -0.000017 -0.000017 4 H 0.000000 0.000770 0.000414 0.000414 5 H 0.000004 0.002377 -0.000004 -0.000004 6 C 0.000771 0.253796 -0.044003 -0.043980 7 H 0.000413 -0.044005 0.003390 -0.002967 8 H 0.000415 -0.043983 -0.002965 0.003387 9 C -0.051206 0.277193 -0.048076 -0.048089 10 C 0.399106 -0.070125 0.000963 0.000963 11 H 0.002247 -0.042503 -0.000715 -0.000714 12 H -0.022284 0.002532 -0.000051 -0.000051 13 H 0.465836 -0.002792 0.000052 0.000052 14 C -0.002792 5.433096 0.384247 0.384247 15 H 0.000052 0.384247 0.508620 -0.029541 16 H 0.000052 0.384247 -0.029541 0.508617 Mulliken atomic charges: 1 1 C -0.435840 2 C -0.196756 3 H 0.211346 4 H 0.207362 5 H 0.219992 6 C -0.460181 7 H 0.227038 8 H 0.227037 9 C -0.196749 10 C -0.435843 11 H 0.219992 12 H 0.211345 13 H 0.207363 14 C -0.460183 15 H 0.227041 16 H 0.227035 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017133 2 C 0.023236 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.006106 7 H 0.000000 8 H 0.000000 9 C 0.023243 10 C -0.017134 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.006107 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.0914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0008 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3122 YY= -35.9384 ZZ= -42.4109 XY= -0.3888 XZ= -0.0015 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5749 YY= 2.9488 ZZ= -3.5238 XY= -0.3888 XZ= -0.0015 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0001 ZZZ= 0.0032 XYY= 0.0001 XXY= 0.0002 XXZ= 0.0028 XZZ= 0.0003 YZZ= 0.0001 YYZ= 0.0008 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.3665 YYYY= -164.3854 ZZZZ= -56.7000 XXXY= 0.1470 XXXZ= -0.0261 YYYX= -3.2407 YYYZ= -0.0014 ZZZX= -0.0018 ZZZY= 0.0000 XXYY= -168.3047 XXZZ= -184.6117 YYZZ= -37.7104 XXYZ= -0.0018 YYXZ= -0.0006 ZZXY= -0.1444 N-N= 2.171861670648D+02 E-N=-9.725183266770D+02 KE= 2.312753773483D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 C,6,B8,2,A7,1,D6,0 C,9,B9,6,A8,2,D7,0 H,9,B10,6,A9,2,D8,0 H,10,B11,9,A10,6,D9,0 H,10,B12,9,A11,6,D10,0 C,9,B13,6,A12,2,D11,0 H,14,B14,9,A13,6,D12,0 H,14,B15,9,A14,6,D13,0 Variables: B1=1.31652933 B2=1.07341694 B3=1.07252758 B4=1.0767863 B5=1.51410806 B6=1.08672884 B7=1.08673045 B8=2.56831184 B9=1.31650399 B10=1.0767841 B11=1.07340837 B12=1.07250989 B13=1.51408329 B14=1.08673342 B15=1.08672837 A1=121.13764189 A2=122.90721131 A3=118.76770995 A4=127.10363311 A5=108.30119795 A6=108.29180137 A7=147.1402288 A8=94.24649339 A9=146.98473204 A10=121.13733439 A11=122.908129 A12=32.85861718 A13=108.29796732 A14=108.29297314 D1=-179.96805284 D2=-0.01657279 D3=179.97076403 D4=-122.32626057 D5=122.34541922 D6=0.02435931 D7=179.96566248 D8=-0.03823125 D9=-179.99779366 D10=0.00719951 D11=-0.03259274 D12=122.33300364 D13=-122.34076633 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2011|0||# opt hf/3-21g geom=connectivity||jyx anti3 optimasation||0,1|C,0.1679388516,-0.3790 06053,0.0681054943|C,-0.0621231954,0.1840765469,1.2356922811|H,1.09872 10098,-0.2310882017,-0.4456929133|H,-0.5475857116,-1.0054515346,-0.427 7836709|H,0.704006519,0.8013521973,1.6732820057|C,-1.3178504439,0.0687 946972,2.0737748464|H,-1.7082594622,1.0687781623,2.2428707965|H,-1.042 8121597,-0.3275423669,3.0475581655|C,-3.6757021774,-0.923504827,2.3020 347154|C,-3.905684679,-0.3607310402,3.4697574808|H,-4.441858947,-1.540 6452443,1.8643070588|H,-4.8365133008,-0.5086037041,3.9834668181|H,-3.1 902892148,0.2658698698,3.9655982748|C,-2.4201614006,-0.8078325078,1.46 37713425|H,-2.0296985427,-1.8077468749,1.2943619594|H,-2.6954097653,-0 .4112998708,0.4901293366||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 890706|RMSD=1.425e-009|RMSF=1.453e-005|Thermal=0.|Dipole=-0.000115,0.0 00234,-0.0001386|PG=C01 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 13 15:25:34 2011.