Entering Link 1 = C:\G09W\l1.exe PID= 3004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ck1510\3rdyearlab\mod_3\cope rearrangement\opt_gauche2_cka ye.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.91639 1.11299 -3.91365 H -2.83815 1.38122 -4.39395 H -1.33308 0.34861 -4.39318 C -1.51982 1.6912 -2.79942 C -0.24245 1.36869 -2.06309 H -2.1317 2.45391 -2.34736 C -0.52004 0.80504 -0.64258 H 0.3429 0.64935 -2.62358 H 0.34873 2.27514 -1.96407 C -1.16951 -0.55524 -0.69741 H 0.41238 0.74399 -0.09241 H -1.24042 0.16474 -0.90917 H -0.35845 0.09715 -0.40938 C -1.46032 -1.19918 -1.80798 H -1.23882 -0.79065 -2.77713 H -1.93137 -2.16371 -1.79545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.5093 estimate D2E/DX2 ! ! R5 R(4,6) 1.0773 estimate D2E/DX2 ! ! R6 R(5,7) 1.5533 estimate D2E/DX2 ! ! R7 R(5,8) 1.0836 estimate D2E/DX2 ! ! R8 R(5,9) 1.0867 estimate D2E/DX2 ! ! R9 R(7,10) 1.5084 estimate D2E/DX2 ! ! R10 R(7,11) 1.0843 estimate D2E/DX2 ! ! R11 R(7,12) 1.0 estimate D2E/DX2 ! ! R12 R(7,13) 0.7626 estimate D2E/DX2 ! ! R13 R(10,12) 0.7538 estimate D2E/DX2 ! ! R14 R(10,13) 1.08 estimate D2E/DX2 ! ! R15 R(10,14) 1.3163 estimate D2E/DX2 ! ! R16 R(14,15) 1.0748 estimate D2E/DX2 ! ! R17 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3753 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8445 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.78 estimate D2E/DX2 ! ! A4 A(1,4,5) 125.031 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.6729 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2953 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.8677 estimate D2E/DX2 ! ! A8 A(4,5,8) 110.2848 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.0651 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.1883 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4559 estimate D2E/DX2 ! ! A12 A(8,5,9) 107.8778 estimate D2E/DX2 ! ! A13 A(5,7,10) 111.7753 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.3155 estimate D2E/DX2 ! ! A15 A(5,7,12) 96.7357 estimate D2E/DX2 ! ! A16 A(5,7,13) 125.354 estimate D2E/DX2 ! ! A17 A(10,7,11) 109.75 estimate D2E/DX2 ! ! A18 A(11,7,12) 135.9437 estimate D2E/DX2 ! ! A19 A(11,7,13) 67.0701 estimate D2E/DX2 ! ! A20 A(12,7,13) 68.8887 estimate D2E/DX2 ! ! A21 A(7,10,14) 124.5396 estimate D2E/DX2 ! ! A22 A(12,10,13) 64.4439 estimate D2E/DX2 ! ! A23 A(12,10,14) 102.0899 estimate D2E/DX2 ! ! A24 A(13,10,14) 133.3495 estimate D2E/DX2 ! ! A25 A(10,14,15) 121.9579 estimate D2E/DX2 ! ! A26 A(10,14,16) 121.7797 estimate D2E/DX2 ! ! A27 A(15,14,16) 116.2623 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8433 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1909 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.3361 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9885 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -117.1713 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 4.5584 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 122.8538 estimate D2E/DX2 ! ! D8 D(6,4,5,7) 62.4947 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -175.7756 estimate D2E/DX2 ! ! D10 D(6,4,5,9) -57.4802 estimate D2E/DX2 ! ! D11 D(4,5,7,10) 67.657 estimate D2E/DX2 ! ! D12 D(4,5,7,11) -170.6343 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 45.4442 estimate D2E/DX2 ! ! D14 D(4,5,7,13) 114.2889 estimate D2E/DX2 ! ! D15 D(8,5,7,10) -54.7012 estimate D2E/DX2 ! ! D16 D(8,5,7,11) 67.0075 estimate D2E/DX2 ! ! D17 D(8,5,7,12) -76.914 estimate D2E/DX2 ! ! D18 D(8,5,7,13) -8.0693 estimate D2E/DX2 ! ! D19 D(9,5,7,10) -172.0119 estimate D2E/DX2 ! ! D20 D(9,5,7,11) -50.3032 estimate D2E/DX2 ! ! D21 D(9,5,7,12) 165.7753 estimate D2E/DX2 ! ! D22 D(9,5,7,13) -125.3801 estimate D2E/DX2 ! ! D23 D(5,7,10,14) 0.49 estimate D2E/DX2 ! ! D24 D(11,7,10,14) -120.968 estimate D2E/DX2 ! ! D25 D(7,10,14,15) 0.6416 estimate D2E/DX2 ! ! D26 D(7,10,14,16) -179.448 estimate D2E/DX2 ! ! D27 D(12,10,14,15) 31.44 estimate D2E/DX2 ! ! D28 D(12,10,14,16) -148.6497 estimate D2E/DX2 ! ! D29 D(13,10,14,15) -34.7002 estimate D2E/DX2 ! ! D30 D(13,10,14,16) 145.2102 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 84 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916385 1.112990 -3.913652 2 1 0 -2.838155 1.381224 -4.393953 3 1 0 -1.333079 0.348606 -4.393178 4 6 0 -1.519823 1.691201 -2.799422 5 6 0 -0.242446 1.368693 -2.063093 6 1 0 -2.131695 2.453915 -2.347359 7 6 0 -0.520035 0.805037 -0.642582 8 1 0 0.342901 0.649348 -2.623584 9 1 0 0.348732 2.275138 -1.964067 10 6 0 -1.169509 -0.555243 -0.697407 11 1 0 0.412379 0.743987 -0.092410 12 1 0 -1.240417 0.164740 -0.909174 13 1 0 -0.358449 0.097155 -0.409383 14 6 0 -1.460322 -1.199183 -1.807981 15 1 0 -1.238822 -0.790646 -2.777131 16 1 0 -1.931373 -2.163706 -1.795447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 H 1.074465 1.825255 0.000000 4 C 1.316472 2.092037 2.092246 0.000000 5 C 2.508391 3.488664 2.767554 1.509266 0.000000 6 H 2.073092 2.416258 3.042284 1.077256 2.197220 7 C 3.569947 4.447297 3.864756 2.537088 1.553259 8 H 2.642653 3.713350 2.455772 2.141522 1.083623 9 H 3.206591 4.106054 3.527123 2.128450 1.086711 10 C 3.699332 4.494301 3.808204 3.096400 2.534970 11 H 4.490121 5.429117 4.658278 3.458111 2.168558 12 H 3.222265 4.021975 3.490082 2.445646 1.943444 13 H 3.967239 4.865653 4.108985 3.098719 2.089264 14 C 3.160378 3.904379 3.015806 3.056275 2.853470 15 H 2.318319 3.144678 1.979491 2.497804 2.483015 16 H 3.901763 4.487875 3.663041 4.004703 3.924532 6 7 8 9 10 6 H 0.000000 7 C 2.867492 0.000000 8 H 3.075125 2.166395 0.000000 9 H 2.516226 2.159230 1.754477 0.000000 10 C 3.564151 1.508371 2.729210 3.452613 0.000000 11 H 3.805385 1.084349 2.533896 2.419002 2.134570 12 H 2.846590 1.000000 2.383473 2.844639 0.753823 13 H 3.529090 0.762620 2.387362 2.767808 1.080000 14 C 3.753238 2.501837 2.708115 3.920197 1.316285 15 H 3.392507 2.760282 2.144530 3.546891 2.094152 16 H 4.654800 3.483447 3.710985 4.993060 2.091239 11 12 13 14 15 11 H 0.000000 12 H 1.932450 0.000000 13 H 1.055007 1.015986 0.000000 14 C 3.197828 1.648180 2.202429 0.000000 15 H 3.505609 2.098102 2.677589 1.074810 0.000000 16 H 4.104655 2.585452 3.083303 1.073476 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031766 0.649587 0.006680 2 1 0 -2.784971 1.082702 -0.623711 3 1 0 -1.870384 1.127799 0.955229 4 6 0 -1.345072 -0.411938 -0.360352 5 6 0 -0.270427 -1.076565 0.465052 6 1 0 -1.534624 -0.864308 -1.319473 7 6 0 1.115183 -1.018667 -0.234481 8 1 0 -0.198243 -0.604769 1.437902 9 1 0 -0.534892 -2.119333 0.618785 10 6 0 1.644851 0.391570 -0.311067 11 1 0 1.816382 -1.644583 0.306224 12 1 0 1.070370 -0.056732 -0.504060 13 1 0 1.722224 -0.633522 0.019989 14 6 0 1.021673 1.449612 0.163064 15 1 0 0.071159 1.375163 0.659248 16 1 0 1.436330 2.435977 0.076490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4872297 3.0020140 2.1478569 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.7280109419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -230.755132405 A.U. after 15 cycles Convg = 0.5769D-08 -V/T = 1.9899 ********************************************************************** 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 -- -11.24154 -11.19970 -11.18888 -11.18762 -11.17579 Alpha occ. eigenvalues -- -11.17465 -1.46257 -1.09322 -1.02808 -0.96716 Alpha occ. eigenvalues -- -0.86236 -0.77659 -0.68901 -0.67372 -0.63286 Alpha occ. eigenvalues -- -0.61052 -0.59042 -0.56469 -0.50276 -0.48456 Alpha occ. eigenvalues -- -0.39736 -0.35695 -0.29221 Alpha virt. eigenvalues -- 0.10738 0.16678 0.23528 0.27020 0.28719 Alpha virt. eigenvalues -- 0.31899 0.32933 0.33657 0.36595 0.38066 Alpha virt. eigenvalues -- 0.39090 0.44039 0.48301 0.51687 0.57477 Alpha virt. eigenvalues -- 0.58751 0.63410 0.78246 0.83411 0.90402 Alpha virt. eigenvalues -- 0.94409 0.95357 0.97129 0.99879 1.01710 Alpha virt. eigenvalues -- 1.06039 1.07567 1.09546 1.11285 1.11716 Alpha virt. eigenvalues -- 1.16374 1.19365 1.26623 1.28141 1.32155 Alpha virt. eigenvalues -- 1.34809 1.36660 1.38393 1.43061 1.46593 Alpha virt. eigenvalues -- 1.48123 1.57773 1.65283 1.70144 1.74798 Alpha virt. eigenvalues -- 1.81297 1.94981 2.04520 2.26557 2.39187 Alpha virt. eigenvalues -- 2.56980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206331 0.395948 0.401592 0.535361 -0.085563 -0.037615 2 H 0.395948 0.445675 -0.019904 -0.048246 0.002601 -0.002018 3 H 0.401592 -0.019904 0.470043 -0.057253 -0.001532 0.002106 4 C 0.535361 -0.048246 -0.057253 5.310748 0.263932 0.398746 5 C -0.085563 0.002601 -0.001532 0.263932 5.568608 -0.039494 6 H -0.037615 -0.002018 0.002106 0.398746 -0.039494 0.428506 7 C 0.001391 -0.000081 0.000060 -0.079307 0.243355 0.001547 8 H 0.002724 0.000052 0.002295 -0.054105 0.378154 0.002292 9 H 0.000805 -0.000054 -0.000003 -0.038314 0.381546 -0.000942 10 C 0.001630 -0.000025 0.000199 0.012323 -0.067443 0.000097 11 H 0.000003 0.000000 0.000002 0.001218 -0.062801 0.000074 12 H 0.001091 0.000073 0.000132 -0.018943 -0.049902 0.000467 13 H -0.000292 0.000002 -0.000033 0.007156 0.027493 -0.000110 14 C -0.010765 0.000263 -0.001916 -0.009274 -0.006772 -0.000188 15 H -0.007180 0.000088 -0.000628 -0.008260 0.004366 0.000183 16 H 0.000332 -0.000003 0.000034 0.000166 -0.000489 0.000000 7 8 9 10 11 12 1 C 0.001391 0.002724 0.000805 0.001630 0.000003 0.001091 2 H -0.000081 0.000052 -0.000054 -0.000025 0.000000 0.000073 3 H 0.000060 0.002295 -0.000003 0.000199 0.000002 0.000132 4 C -0.079307 -0.054105 -0.038314 0.012323 0.001218 -0.018943 5 C 0.243355 0.378154 0.381546 -0.067443 -0.062801 -0.049902 6 H 0.001547 0.002292 -0.000942 0.000097 0.000074 0.000467 7 C 6.173615 -0.071299 -0.031496 -0.058143 0.399608 0.110232 8 H -0.071299 0.531538 -0.021610 0.002566 0.006307 0.008757 9 H -0.031496 -0.021610 0.450634 0.003233 -0.001177 0.000296 10 C -0.058143 0.002566 0.003233 6.129522 -0.087207 -0.224807 11 H 0.399608 0.006307 -0.001177 -0.087207 0.494923 0.057425 12 H 0.110232 0.008757 0.000296 -0.224807 0.057425 1.102596 13 H -0.128591 -0.011004 -0.002705 0.213127 -0.124425 -0.337805 14 C -0.088506 0.004306 0.000050 0.580069 0.005720 -0.032798 15 H -0.012295 -0.000328 -0.000001 -0.094014 -0.001169 -0.000437 16 H 0.003861 0.000074 0.000003 -0.042982 0.000076 0.001820 13 14 15 16 1 C -0.000292 -0.010765 -0.007180 0.000332 2 H 0.000002 0.000263 0.000088 -0.000003 3 H -0.000033 -0.001916 -0.000628 0.000034 4 C 0.007156 -0.009274 -0.008260 0.000166 5 C 0.027493 -0.006772 0.004366 -0.000489 6 H -0.000110 -0.000188 0.000183 0.000000 7 C -0.128591 -0.088506 -0.012295 0.003861 8 H -0.011004 0.004306 -0.000328 0.000074 9 H -0.002705 0.000050 -0.000001 0.000003 10 C 0.213127 0.580069 -0.094014 -0.042982 11 H -0.124425 0.005720 -0.001169 0.000076 12 H -0.337805 -0.032798 -0.000437 0.001820 13 H 1.148371 -0.031174 0.012431 -0.003999 14 C -0.031174 5.334454 0.390562 0.385240 15 H 0.012431 0.390562 0.536728 -0.034190 16 H -0.003999 0.385240 -0.034190 0.455627 Mulliken atomic charges: 1 1 C -0.405792 2 H 0.225630 3 H 0.204805 4 C -0.215947 5 C -0.556057 6 H 0.246350 7 C -0.463951 8 H 0.219283 9 H 0.259734 10 C -0.368144 11 H 0.311422 12 H 0.381802 13 H 0.231559 14 C -0.519272 15 H 0.214146 16 H 0.234431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024643 4 C 0.030403 5 C -0.077040 7 C 0.079029 10 C 0.013658 14 C -0.070695 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 619.8122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8864 Y= -0.9699 Z= 2.3546 Tot= 3.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9319 YY= -37.3066 ZZ= -41.0557 XY= -3.9963 XZ= 5.0798 YZ= -1.1883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1672 YY= 3.4581 ZZ= -0.2910 XY= -3.9963 XZ= 5.0798 YZ= -1.1883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7946 YYY= 1.4708 ZZZ= 3.2939 XYY= 0.0929 XXY= -3.4801 XXZ= 5.4407 XZZ= -6.8752 YZZ= -0.4766 YYZ= 5.9660 XYZ= -4.2458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.6482 YYYY= -261.8625 ZZZZ= -85.4366 XXXY= -36.3791 XXXZ= 32.0391 YYYX= 4.6012 YYYZ= -7.4722 ZZZX= 8.4781 ZZZY= 0.3285 XXYY= -118.6645 XXZZ= -101.1878 YYZZ= -64.1833 XXYZ= -5.0613 YYXZ= 6.7521 ZZXY= -2.3602 N-N= 2.347280109419D+02 E-N=-1.005773291696D+03 KE= 2.331134605777D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002245851 0.008608280 -0.001843716 2 1 0.000955862 0.000475924 0.000148783 3 1 -0.001225564 0.001307709 -0.001969685 4 6 -0.007737644 0.006377517 -0.001996712 5 6 0.012261247 -0.001131815 0.007855777 6 1 0.001426640 -0.001640997 0.000650371 7 6 -0.031546627 0.696865061 -0.200809357 8 1 0.003457542 0.000726032 -0.007005530 9 1 -0.001836310 -0.002574639 0.002978354 10 6 -0.012165301 -0.691144109 0.226595015 11 1 -0.012144213 0.047658979 0.045674166 12 1 -0.268152226 0.621305101 -0.279714119 13 1 0.320392153 -0.650313276 0.226529170 14 6 0.002339038 -0.030566026 -0.028649619 15 1 -0.019732119 -0.002933821 0.006922889 16 1 0.011461669 -0.003019921 0.004634211 ------------------------------------------------------------------- Cartesian Forces: Max 0.696865061 RMS 0.212941757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.560323525 RMS 0.107985914 Search for a local minimum. Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00643 0.01713 0.01938 0.03194 Eigenvalues --- 0.03194 0.03196 0.03196 0.03619 0.04551 Eigenvalues --- 0.04676 0.06252 0.08933 0.10374 0.12471 Eigenvalues --- 0.13736 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.17056 0.18869 0.21958 Eigenvalues --- 0.22000 0.26759 0.27376 0.31424 0.35196 Eigenvalues --- 0.35474 0.35560 0.36328 0.36629 0.36671 Eigenvalues --- 0.36794 0.36797 0.39555 0.62819 0.62866 Eigenvalues --- 0.94167 1.09784 RFO step: Lambda=-5.67958095D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.10336965 RMS(Int)= 0.00301471 Iteration 2 RMS(Cart)= 0.00344332 RMS(Int)= 0.00134576 Iteration 3 RMS(Cart)= 0.00004071 RMS(Int)= 0.00134571 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00134571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 -0.00077 0.00000 -0.00042 -0.00042 2.02811 R2 2.03045 -0.00072 0.00000 -0.00039 -0.00039 2.03005 R3 2.48777 -0.00206 0.00000 -0.00088 -0.00088 2.48689 R4 2.85210 0.00935 0.00000 0.00540 0.00540 2.85750 R5 2.03572 -0.00170 0.00000 -0.00093 -0.00093 2.03479 R6 2.93523 0.00720 0.00000 0.00435 0.00435 2.93959 R7 2.04775 0.00501 0.00000 0.00276 0.00276 2.05051 R8 2.05359 -0.00288 0.00000 -0.00159 -0.00159 2.05199 R9 2.85041 0.35767 0.00000 0.11734 0.11127 2.96168 R10 2.04912 0.01005 0.00000 0.00555 0.00555 2.05467 R11 1.88973 0.03353 0.00000 0.04971 0.05280 1.94253 R12 1.44114 0.53511 0.00000 0.16664 0.16963 1.61078 R13 1.42452 0.56032 0.00000 0.17094 0.17242 1.59694 R14 2.04090 0.01987 0.00000 0.02054 0.02286 2.06376 R15 2.48742 0.03360 0.00000 0.01430 0.01430 2.50172 R16 2.03110 -0.01142 0.00000 -0.00623 -0.00623 2.02487 R17 2.02858 -0.00226 0.00000 -0.00123 -0.00123 2.02735 A1 2.03113 -0.00129 0.00000 -0.00090 -0.00091 2.03023 A2 2.12659 -0.00181 0.00000 -0.00127 -0.00127 2.12532 A3 2.12546 0.00310 0.00000 0.00217 0.00217 2.12763 A4 2.18220 0.01127 0.00000 0.00729 0.00729 2.18949 A5 2.08869 -0.00432 0.00000 -0.00272 -0.00272 2.08596 A6 2.01228 -0.00694 0.00000 -0.00455 -0.00455 2.00773 A7 1.95246 0.01426 0.00000 0.00933 0.00931 1.96177 A8 1.92483 -0.00293 0.00000 -0.00108 -0.00115 1.92368 A9 1.90354 -0.00726 0.00000 -0.00562 -0.00560 1.89795 A10 1.90570 0.00654 0.00000 0.00575 0.00573 1.91142 A11 1.89291 -0.01273 0.00000 -0.00948 -0.00945 1.88346 A12 1.88282 0.00149 0.00000 0.00063 0.00064 1.88346 A13 1.95085 0.13471 0.00000 0.06666 0.06600 2.01685 A14 1.90792 0.01686 0.00000 0.01554 0.01447 1.92239 A15 1.68836 -0.04794 0.00000 -0.00931 -0.01073 1.67763 A16 2.18784 -0.03515 0.00000 -0.03658 -0.03301 2.15483 A17 1.91550 -0.08463 0.00000 -0.02351 -0.02478 1.89072 A18 2.37267 0.08638 0.00000 0.03574 0.03559 2.40826 A19 1.17059 0.01192 0.00000 0.00264 0.00381 1.17440 A20 1.20233 0.07582 0.00000 0.03478 0.03552 1.23786 A21 2.17363 0.02181 0.00000 0.03461 0.03576 2.20939 A22 1.12476 0.11908 0.00000 0.06135 0.05922 1.18398 A23 1.78180 -0.04724 0.00000 -0.02239 -0.01893 1.76287 A24 2.32739 -0.05476 0.00000 -0.02779 -0.03151 2.29588 A25 2.12857 0.01258 0.00000 0.00880 0.00880 2.13737 A26 2.12546 -0.01079 0.00000 -0.00755 -0.00755 2.11791 A27 2.02916 -0.00179 0.00000 -0.00125 -0.00125 2.02791 D1 3.13886 0.00267 0.00000 0.00231 0.00231 3.14117 D2 0.00333 -0.00145 0.00000 -0.00127 -0.00128 0.00206 D3 -0.00587 0.00087 0.00000 0.00079 0.00079 -0.00508 D4 -3.14139 -0.00325 0.00000 -0.00280 -0.00280 3.13899 D5 -2.04503 -0.01533 0.00000 -0.01290 -0.01290 -2.05793 D6 0.07956 0.00070 0.00000 0.00005 0.00005 0.07961 D7 2.14420 -0.00361 0.00000 -0.00323 -0.00322 2.14098 D8 1.09074 -0.01136 0.00000 -0.00945 -0.00945 1.08129 D9 -3.06786 0.00466 0.00000 0.00350 0.00350 -3.06436 D10 -1.00322 0.00035 0.00000 0.00022 0.00023 -1.00299 D11 1.18084 0.04053 0.00000 0.00371 0.00345 1.18428 D12 -2.97813 0.03401 0.00000 0.02861 0.02848 -2.94965 D13 0.79315 -0.05001 0.00000 -0.01996 -0.01897 0.77418 D14 1.99472 0.01455 0.00000 0.02174 0.02123 2.01594 D15 -0.95472 0.03018 0.00000 -0.00514 -0.00544 -0.96016 D16 1.16950 0.02366 0.00000 0.01976 0.01959 1.18909 D17 -1.34240 -0.06035 0.00000 -0.02881 -0.02786 -1.37026 D18 -0.14084 0.00420 0.00000 0.01289 0.01234 -0.12850 D19 -3.00217 0.03195 0.00000 -0.00374 -0.00402 -3.00620 D20 -0.87796 0.02543 0.00000 0.02116 0.02101 -0.85695 D21 2.89332 -0.05859 0.00000 -0.02741 -0.02644 2.86688 D22 -2.18830 0.00597 0.00000 0.01429 0.01376 -2.17454 D23 0.00855 0.00714 0.00000 0.00833 0.00558 0.01413 D24 -2.11129 -0.04561 0.00000 -0.03952 -0.04045 -2.15174 D25 0.01120 0.09458 0.00000 0.02832 0.02686 0.03806 D26 -3.13196 0.09721 0.00000 0.03055 0.02909 -3.10286 D27 0.54873 0.00415 0.00000 0.00853 0.00879 0.55752 D28 -2.59443 0.00678 0.00000 0.01076 0.01102 -2.58340 D29 -0.60563 -0.12681 0.00000 -0.06069 -0.05949 -0.66513 D30 2.53440 -0.12418 0.00000 -0.05846 -0.05726 2.47713 Item Value Threshold Converged? Maximum Force 0.560324 0.000450 NO RMS Force 0.107986 0.000300 NO Maximum Displacement 0.429277 0.001800 NO RMS Displacement 0.103367 0.001200 NO Predicted change in Energy=-2.441156D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895336 1.205288 -3.962882 2 1 0 -2.815325 1.481098 -4.441811 3 1 0 -1.298284 0.468026 -4.466870 4 6 0 -1.518262 1.745204 -2.823504 5 6 0 -0.243764 1.419257 -2.077899 6 1 0 -2.145689 2.482799 -2.352640 7 6 0 -0.518036 0.815808 -0.670631 8 1 0 0.363031 0.729974 -2.655911 9 1 0 0.325758 2.334017 -1.943851 10 6 0 -1.167156 -0.610670 -0.661457 11 1 0 0.403047 0.776063 -0.094250 12 1 0 -1.259568 0.170292 -0.970796 13 1 0 -0.302096 0.021384 -0.449674 14 6 0 -1.483097 -1.340686 -1.719684 15 1 0 -1.283083 -1.017810 -2.721626 16 1 0 -1.958636 -2.296790 -1.616338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073230 0.000000 3 H 1.074259 1.824378 0.000000 4 C 1.316008 2.090704 2.092900 0.000000 5 C 2.515280 3.493541 2.779215 1.512122 0.000000 6 H 2.070649 2.411732 3.040949 1.076765 2.196342 7 C 3.589925 4.465641 3.891166 2.549331 1.555564 8 H 2.652228 3.722307 2.471468 2.144305 1.085086 9 H 3.206832 4.102886 3.533421 2.126240 1.085868 10 C 3.837623 4.624179 3.957518 3.216810 2.641887 11 H 4.520300 5.454932 4.702044 3.475556 2.183329 12 H 3.229240 4.023249 3.508942 2.445362 1.953829 13 H 4.035179 4.938040 4.162901 3.175797 2.146758 14 C 3.418166 4.140926 3.294332 3.277556 3.046564 15 H 2.618728 3.398726 2.292120 2.774876 2.726512 16 H 4.216020 4.794753 4.025644 4.241332 4.118596 6 7 8 9 10 6 H 0.000000 7 C 2.873546 0.000000 8 H 3.075393 2.173703 0.000000 9 H 2.509440 2.153609 1.755384 0.000000 10 C 3.658849 1.567253 2.848973 3.541823 0.000000 11 H 3.809111 1.087285 2.562389 2.419549 2.170320 12 H 2.835910 1.027940 2.405345 2.853384 0.845064 13 H 3.616445 0.852386 2.410804 2.824010 1.092096 14 C 3.931755 2.585019 2.927856 4.101908 1.323853 15 H 3.624155 2.855528 2.401824 3.798428 2.103212 16 H 4.839587 3.557803 3.953752 5.173983 2.093141 11 12 13 14 15 11 H 0.000000 12 H 1.974736 0.000000 13 H 1.092288 1.100225 0.000000 14 C 3.268058 1.701133 2.205204 0.000000 15 H 3.600573 2.116021 2.684032 1.071514 0.000000 16 H 4.163739 2.644223 3.078825 1.072825 1.820391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040467 0.811612 0.019798 2 1 0 -2.745854 1.318087 -0.610865 3 1 0 -1.861143 1.251636 0.983258 4 6 0 -1.433259 -0.290592 -0.365326 5 6 0 -0.427915 -1.069622 0.452542 6 1 0 -1.643696 -0.699775 -1.338829 7 6 0 0.970782 -1.127367 -0.225756 8 1 0 -0.333050 -0.635723 1.442564 9 1 0 -0.785818 -2.088375 0.567248 10 6 0 1.739633 0.235921 -0.306970 11 1 0 1.605129 -1.847797 0.284905 12 1 0 1.003810 -0.135450 -0.493467 13 1 0 1.669978 -0.771898 0.107906 14 6 0 1.323100 1.405389 0.152848 15 1 0 0.394061 1.520574 0.674154 16 1 0 1.905346 2.296667 0.020303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3224572 2.7659942 1.9988508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2601352803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -230.985254040 A.U. after 15 cycles Convg = 0.9886D-08 -V/T = 1.9934 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002922455 0.002880492 -0.000275595 2 1 0.000599695 0.000350025 0.000298124 3 1 -0.000297253 -0.000018559 -0.000770314 4 6 -0.005684346 0.003654546 0.002045799 5 6 0.008759098 -0.005545402 0.002666423 6 1 0.001006484 -0.001150236 0.000868387 7 6 0.002534845 0.410396209 -0.104406416 8 1 0.002195502 0.000899071 -0.006192084 9 1 -0.000699141 -0.002407894 0.003053150 10 6 -0.027434581 -0.389159071 0.167039631 11 1 -0.017258137 0.046023549 0.042838060 12 1 -0.212135909 0.338426322 -0.205255813 13 1 0.249503622 -0.385781937 0.114903534 14 6 0.002342762 -0.019818039 -0.019160849 15 1 -0.018350567 0.004604601 -0.002079591 16 1 0.011995472 -0.003353678 0.004427556 ------------------------------------------------------------------- Cartesian Forces: Max 0.410396209 RMS 0.128385583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.329677278 RMS 0.065860163 Search for a local minimum. Step number 2 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.30D-01 DEPred=-2.44D-01 R= 9.43D-01 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7179D-01 Trust test= 9.43D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17999094 RMS(Int)= 0.02322626 Iteration 2 RMS(Cart)= 0.02301461 RMS(Int)= 0.00751006 Iteration 3 RMS(Cart)= 0.00166341 RMS(Int)= 0.00749653 Iteration 4 RMS(Cart)= 0.00011646 RMS(Int)= 0.00749649 Iteration 5 RMS(Cart)= 0.00000804 RMS(Int)= 0.00749649 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00749649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02811 -0.00056 -0.00084 0.00000 -0.00084 2.02728 R2 2.03005 0.00021 -0.00078 0.00000 -0.00078 2.02927 R3 2.48689 -0.00159 -0.00175 0.00000 -0.00175 2.48514 R4 2.85750 0.00139 0.01079 0.00000 0.01079 2.86829 R5 2.03479 -0.00099 -0.00186 0.00000 -0.00186 2.03293 R6 2.93959 -0.00050 0.00871 0.00000 0.00871 2.94830 R7 2.05051 0.00396 0.00553 0.00000 0.00553 2.05604 R8 2.05199 -0.00202 -0.00318 0.00000 -0.00318 2.04881 R9 2.96168 0.20695 0.22254 0.00000 0.18898 3.15066 R10 2.05467 0.00641 0.01109 0.00000 0.01109 2.06576 R11 1.94253 0.06375 0.10560 0.00000 0.12021 2.06274 R12 1.61078 0.32565 0.33927 0.00000 0.35518 1.96596 R13 1.59694 0.32968 0.34484 0.00000 0.35032 1.94726 R14 2.06376 0.03987 0.04572 0.00000 0.06155 2.12531 R15 2.50172 0.02464 0.02860 0.00000 0.02860 2.53032 R16 2.02487 -0.00009 -0.01246 0.00000 -0.01246 2.01241 R17 2.02735 -0.00190 -0.00246 0.00000 -0.00246 2.02488 A1 2.03023 -0.00030 -0.00181 0.00000 -0.00181 2.02841 A2 2.12532 -0.00096 -0.00254 0.00000 -0.00254 2.12278 A3 2.12763 0.00126 0.00434 0.00000 0.00434 2.13197 A4 2.18949 0.00082 0.01458 0.00000 0.01457 2.20406 A5 2.08596 0.00083 -0.00544 0.00000 -0.00545 2.08051 A6 2.00773 -0.00165 -0.00911 0.00000 -0.00912 1.99861 A7 1.96177 0.00093 0.01862 0.00000 0.01849 1.98026 A8 1.92368 -0.00155 -0.00231 0.00000 -0.00274 1.92094 A9 1.89795 0.00000 -0.01120 0.00000 -0.01105 1.88689 A10 1.91142 0.00712 0.01146 0.00000 0.01129 1.92272 A11 1.88346 -0.00643 -0.01890 0.00000 -0.01873 1.86473 A12 1.88346 -0.00029 0.00127 0.00000 0.00134 1.88481 A13 2.01685 0.07427 0.13200 0.00000 0.12164 2.13849 A14 1.92239 0.01911 0.02894 0.00000 0.02406 1.94644 A15 1.67763 -0.03739 -0.02145 0.00000 -0.02488 1.65275 A16 2.15483 -0.04575 -0.06602 0.00000 -0.03906 2.11577 A17 1.89072 -0.04472 -0.04956 0.00000 -0.05436 1.83636 A18 2.40826 0.05974 0.07119 0.00000 0.06949 2.47775 A19 1.17440 0.00902 0.00761 0.00000 0.01188 1.18628 A20 1.23786 0.05661 0.07104 0.00000 0.07149 1.30935 A21 2.20939 0.01510 0.07153 0.00000 0.07053 2.27992 A22 1.18398 0.08106 0.11844 0.00000 0.10709 1.29107 A23 1.76287 -0.03190 -0.03786 0.00000 -0.01741 1.74546 A24 2.29588 -0.06851 -0.06302 0.00000 -0.07339 2.22248 A25 2.13737 0.00850 0.01760 0.00000 0.01760 2.15497 A26 2.11791 -0.00848 -0.01510 0.00000 -0.01511 2.10280 A27 2.02791 -0.00002 -0.00250 0.00000 -0.00250 2.02541 D1 3.14117 0.00112 0.00463 0.00000 0.00463 -3.13738 D2 0.00206 -0.00045 -0.00255 0.00000 -0.00255 -0.00050 D3 -0.00508 0.00058 0.00157 0.00000 0.00158 -0.00350 D4 3.13899 -0.00098 -0.00560 0.00000 -0.00561 3.13338 D5 -2.05793 -0.00787 -0.02580 0.00000 -0.02580 -2.08373 D6 0.07961 0.00083 0.00010 0.00000 0.00007 0.07968 D7 2.14098 -0.00042 -0.00645 0.00000 -0.00641 2.13457 D8 1.08129 -0.00636 -0.01890 0.00000 -0.01891 1.06238 D9 -3.06436 0.00234 0.00700 0.00000 0.00696 -3.05740 D10 -1.00299 0.00109 0.00045 0.00000 0.00048 -1.00251 D11 1.18428 0.01392 0.00689 0.00000 0.00884 1.19312 D12 -2.94965 0.02528 0.05696 0.00000 0.05663 -2.89302 D13 0.77418 -0.03596 -0.03795 0.00000 -0.03471 0.73947 D14 2.01594 0.01259 0.04245 0.00000 0.03804 2.05398 D15 -0.96016 0.01014 -0.01089 0.00000 -0.00916 -0.96931 D16 1.18909 0.02150 0.03918 0.00000 0.03864 1.22773 D17 -1.37026 -0.03974 -0.05572 0.00000 -0.05270 -1.42297 D18 -0.12850 0.00881 0.02468 0.00000 0.02004 -0.10846 D19 -3.00620 0.01023 -0.00805 0.00000 -0.00622 -3.01241 D20 -0.85695 0.02159 0.04202 0.00000 0.04158 -0.81537 D21 2.86688 -0.03965 -0.05289 0.00000 -0.04976 2.81712 D22 -2.17454 0.00890 0.02752 0.00000 0.02298 -2.15156 D23 0.01413 -0.00475 0.01116 0.00000 -0.00474 0.00939 D24 -2.15174 -0.04795 -0.08090 0.00000 -0.08401 -2.23575 D25 0.03806 0.04287 0.05373 0.00000 0.04400 0.08206 D26 -3.10286 0.04628 0.05819 0.00000 0.04846 -3.05440 D27 0.55752 0.00709 0.01759 0.00000 0.01835 0.57587 D28 -2.58340 0.01050 0.02205 0.00000 0.02281 -2.56060 D29 -0.66513 -0.08166 -0.11899 0.00000 -0.11002 -0.77515 D30 2.47713 -0.07825 -0.11453 0.00000 -0.10556 2.37157 Item Value Threshold Converged? Maximum Force 0.329677 0.000450 NO RMS Force 0.065860 0.000300 NO Maximum Displacement 0.774436 0.001800 NO RMS Displacement 0.193671 0.001200 NO Predicted change in Energy=-1.449623D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855765 1.384338 -4.058329 2 1 0 -2.771054 1.678059 -4.534614 3 1 0 -1.233403 0.702132 -4.606420 4 6 0 -1.516473 1.843796 -2.873755 5 6 0 -0.250739 1.504899 -2.107672 6 1 0 -2.172536 2.531526 -2.369857 7 6 0 -0.521857 0.825171 -0.729773 8 1 0 0.396188 0.875698 -2.715419 9 1 0 0.277293 2.429495 -1.903325 10 6 0 -1.155632 -0.711232 -0.597340 11 1 0 0.372630 0.821690 -0.101387 12 1 0 -1.310524 0.171210 -1.106374 13 1 0 -0.189166 -0.140045 -0.529815 14 6 0 -1.515150 -1.590441 -1.541073 15 1 0 -1.366037 -1.427624 -2.582858 16 1 0 -1.984273 -2.515417 -1.271813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072788 0.000000 3 H 1.073845 1.822624 0.000000 4 C 1.315080 2.088036 2.094196 0.000000 5 C 2.528973 3.503144 2.802464 1.517833 0.000000 6 H 2.065750 2.402666 3.038235 1.075781 2.194541 7 C 3.629223 4.501458 3.943327 2.573619 1.560173 8 H 2.670845 3.739609 2.502314 2.149548 1.088010 9 H 3.207230 4.096432 3.545801 2.121880 1.084183 10 C 4.106099 4.880617 4.251631 3.440994 2.830401 11 H 4.575993 5.501784 4.784241 3.507056 2.209195 12 H 3.237747 4.019523 3.540924 2.442046 1.975972 13 H 4.189476 5.100006 4.291667 3.345359 2.280189 14 C 3.911765 4.606699 3.838179 3.683752 3.391297 15 H 3.213095 3.927937 2.940792 3.287772 3.173229 16 H 4.794714 5.371232 4.694255 4.667740 4.457212 6 7 8 9 10 6 H 0.000000 7 C 2.885527 0.000000 8 H 3.075634 2.188184 0.000000 9 H 2.495942 2.142363 1.757247 0.000000 10 C 3.832936 1.667257 3.068021 3.690940 0.000000 11 H 3.814102 1.093156 2.614697 2.416839 2.220677 12 H 2.812569 1.091554 2.449121 2.873350 1.030443 13 H 3.802211 1.040341 2.480169 2.950703 1.124665 14 C 4.255544 2.734963 3.333788 4.416329 1.338990 15 H 4.046070 3.036717 2.903155 4.247313 2.121266 16 H 5.168441 3.686733 4.387512 5.474089 2.096817 11 12 13 14 15 11 H 0.000000 12 H 2.065462 0.000000 13 H 1.193356 1.298747 0.000000 14 C 3.384492 1.825993 2.210097 0.000000 15 H 3.773603 2.177007 2.694044 1.064922 0.000000 16 H 4.249844 2.774757 3.068447 1.071522 1.812277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097728 1.005862 0.044540 2 1 0 -2.736963 1.593185 -0.585780 3 1 0 -1.926870 1.386956 1.033843 4 6 0 -1.563300 -0.120679 -0.373463 5 6 0 -0.652373 -1.033923 0.426546 6 1 0 -1.772478 -0.462186 -1.371923 7 6 0 0.759357 -1.217334 -0.211824 8 1 0 -0.557989 -0.666718 1.446358 9 1 0 -1.109610 -2.016210 0.465287 10 6 0 1.873890 0.019956 -0.293526 11 1 0 1.295990 -2.057739 0.236210 12 1 0 0.876278 -0.164258 -0.474216 13 1 0 1.620080 -0.910286 0.285355 14 6 0 1.802905 1.287003 0.133613 15 1 0 0.978843 1.675645 0.684919 16 1 0 2.596220 1.976303 -0.075374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2609792 2.3363544 1.7538596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4957510335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.212696208 A.U. after 16 cycles Convg = 0.2430D-08 -V/T = 1.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003604738 -0.001936809 -0.000469670 2 1 0.000149791 0.000372605 0.000273612 3 1 0.000469246 -0.000839556 -0.000296808 4 6 -0.002855467 0.001497915 0.008711554 5 6 0.007772980 -0.007638773 -0.005247997 6 1 0.000161398 -0.000459863 0.001287555 7 6 0.039884778 0.122756214 -0.045022367 8 1 0.000519859 0.002478141 -0.003759695 9 1 0.001268813 -0.001179643 0.002543084 10 6 -0.034001176 -0.128855171 0.070171029 11 1 -0.026854588 0.040458988 0.032981496 12 1 -0.120930365 0.095930003 -0.077636725 13 1 0.132457848 -0.125619065 0.028354933 14 6 0.002841330 -0.000351473 -0.005605424 15 1 -0.016106476 0.006955847 -0.011172605 16 1 0.011617291 -0.003569360 0.004888030 ------------------------------------------------------------------- Cartesian Forces: Max 0.132457848 RMS 0.047811798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.117866465 RMS 0.025800476 Search for a local minimum. Step number 3 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68359. Iteration 1 RMS(Cart)= 0.23270844 RMS(Int)= 0.06383448 Iteration 2 RMS(Cart)= 0.04548338 RMS(Int)= 0.02364302 Iteration 3 RMS(Cart)= 0.02091293 RMS(Int)= 0.01580351 Iteration 4 RMS(Cart)= 0.00160832 RMS(Int)= 0.01579621 Iteration 5 RMS(Cart)= 0.00017451 RMS(Int)= 0.01579617 Iteration 6 RMS(Cart)= 0.00001914 RMS(Int)= 0.01579616 Iteration 7 RMS(Cart)= 0.00000201 RMS(Int)= 0.01579616 Iteration 8 RMS(Cart)= 0.00000021 RMS(Int)= 0.01579616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02728 -0.00015 -0.00141 0.00000 -0.00141 2.02587 R2 2.02927 0.00096 -0.00132 0.00000 -0.00132 2.02796 R3 2.48514 0.00019 -0.00295 0.00000 -0.00295 2.48219 R4 2.86829 -0.00638 0.01817 0.00000 0.01817 2.88646 R5 2.03293 0.00021 -0.00313 0.00000 -0.00313 2.02980 R6 2.94830 -0.00412 0.01466 0.00000 0.01466 2.96296 R7 2.05604 0.00098 0.00930 0.00000 0.00930 2.06534 R8 2.04881 0.00009 -0.00536 0.00000 -0.00536 2.04345 R9 3.15066 0.06936 0.31817 0.00000 0.25838 3.40904 R10 2.06576 -0.00314 0.01868 0.00000 0.01868 2.08444 R11 2.06274 0.05321 0.20239 0.00000 0.22483 2.28756 R12 1.96596 0.11787 0.59798 0.00000 0.62412 2.59007 R13 1.94726 0.10110 0.58979 0.00000 0.59726 2.54452 R14 2.12531 0.04975 0.10362 0.00000 0.13275 2.25806 R15 2.53032 0.00683 0.04816 0.00000 0.04816 2.57848 R16 2.01241 0.00974 -0.02097 0.00000 -0.02097 1.99144 R17 2.02488 -0.00078 -0.00415 0.00000 -0.00415 2.02074 A1 2.02841 0.00032 -0.00305 0.00000 -0.00306 2.02536 A2 2.12278 -0.00048 -0.00427 0.00000 -0.00428 2.11850 A3 2.13197 0.00016 0.00730 0.00000 0.00729 2.13926 A4 2.20406 -0.00692 0.02452 0.00000 0.02449 2.22855 A5 2.08051 0.00455 -0.00918 0.00000 -0.00921 2.07130 A6 1.99861 0.00237 -0.01535 0.00000 -0.01538 1.98323 A7 1.98026 -0.01074 0.03113 0.00000 0.03072 2.01098 A8 1.92094 0.00101 -0.00461 0.00000 -0.00588 1.91506 A9 1.88689 0.00517 -0.01861 0.00000 -0.01816 1.86873 A10 1.92272 0.00791 0.01901 0.00000 0.01852 1.94124 A11 1.86473 -0.00103 -0.03154 0.00000 -0.03101 1.83372 A12 1.88481 -0.00212 0.00226 0.00000 0.00245 1.88726 A13 2.13849 0.01073 0.20480 0.00000 0.16763 2.30612 A14 1.94644 0.01976 0.04050 0.00000 0.03253 1.97897 A15 1.65275 -0.00424 -0.04188 0.00000 -0.04045 1.61230 A16 2.11577 -0.03328 -0.06577 0.00000 0.00688 2.12264 A17 1.83636 -0.00996 -0.09152 0.00000 -0.09253 1.74383 A18 2.47775 0.02398 0.11698 0.00000 0.10739 2.58513 A19 1.18628 0.00993 0.02000 0.00000 0.02086 1.20714 A20 1.30935 0.02906 0.12036 0.00000 0.11489 1.42424 A21 2.27992 -0.00789 0.11874 0.00000 0.09939 2.37931 A22 1.29107 0.03744 0.18029 0.00000 0.16089 1.45195 A23 1.74546 -0.01227 -0.02932 0.00000 0.01468 1.76015 A24 2.22248 -0.04324 -0.12357 0.00000 -0.11805 2.10443 A25 2.15497 0.00663 0.02963 0.00000 0.02962 2.18459 A26 2.10280 -0.00782 -0.02543 0.00000 -0.02544 2.07735 A27 2.02541 0.00117 -0.00422 0.00000 -0.00423 2.02118 D1 -3.13738 0.00016 0.00780 0.00000 0.00781 -3.12958 D2 -0.00050 0.00025 -0.00430 0.00000 -0.00431 -0.00481 D3 -0.00350 0.00021 0.00265 0.00000 0.00266 -0.00084 D4 3.13338 0.00030 -0.00944 0.00000 -0.00945 3.12393 D5 -2.08373 -0.00277 -0.04344 0.00000 -0.04341 -2.12714 D6 0.07968 0.00053 0.00011 0.00000 -0.00001 0.07966 D7 2.13457 0.00156 -0.01080 0.00000 -0.01068 2.12389 D8 1.06238 -0.00286 -0.03183 0.00000 -0.03182 1.03056 D9 -3.05740 0.00044 0.01172 0.00000 0.01158 -3.04582 D10 -1.00251 0.00147 0.00081 0.00000 0.00092 -1.00160 D11 1.19312 0.00340 0.01488 0.00000 0.02381 1.21693 D12 -2.89302 0.01964 0.09535 0.00000 0.09743 -2.79558 D13 0.73947 -0.02799 -0.05843 0.00000 -0.05688 0.68259 D14 2.05398 0.00596 0.06404 0.00000 0.05281 2.10679 D15 -0.96931 0.00388 -0.01542 0.00000 -0.00713 -0.97645 D16 1.22773 0.02011 0.06505 0.00000 0.06649 1.29422 D17 -1.42297 -0.02752 -0.08873 0.00000 -0.08782 -1.51079 D18 -0.10846 0.00644 0.03374 0.00000 0.02187 -0.08659 D19 -3.01241 0.00281 -0.01047 0.00000 -0.00189 -3.01431 D20 -0.81537 0.01904 0.07000 0.00000 0.07173 -0.74364 D21 2.81712 -0.02858 -0.08378 0.00000 -0.08258 2.73453 D22 -2.15156 0.00537 0.03869 0.00000 0.02711 -2.12445 D23 0.00939 -0.01518 -0.00798 0.00000 -0.03844 -0.02904 D24 -2.23575 -0.04301 -0.14143 0.00000 -0.14151 -2.37726 D25 0.08206 -0.00552 0.07408 0.00000 0.05474 0.13680 D26 -3.05440 -0.00250 0.08159 0.00000 0.06225 -2.99215 D27 0.57587 0.00627 0.03089 0.00000 0.02889 0.60476 D28 -2.56060 0.00929 0.03840 0.00000 0.03640 -2.52419 D29 -0.77515 -0.03127 -0.18524 0.00000 -0.16389 -0.93904 D30 2.37157 -0.02824 -0.17772 0.00000 -0.15638 2.21519 Item Value Threshold Converged? Maximum Force 0.117866 0.000450 NO RMS Force 0.025800 0.000300 NO Maximum Displacement 1.039776 0.001800 NO RMS Displacement 0.278013 0.001200 NO Predicted change in Energy=-8.285291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802393 1.654874 -4.198806 2 1 0 -2.708764 1.984151 -4.667148 3 1 0 -1.147795 1.059307 -4.805807 4 6 0 -1.515832 1.980308 -2.958924 5 6 0 -0.269186 1.606103 -2.159583 6 1 0 -2.209114 2.593189 -2.413508 7 6 0 -0.539029 0.819839 -0.830153 8 1 0 0.433083 1.068468 -2.801665 9 1 0 0.198353 2.530508 -1.849434 10 6 0 -1.127239 -0.855872 -0.513333 11 1 0 0.301298 0.864146 -0.117001 12 1 0 -1.424284 0.167577 -1.336366 13 1 0 -0.015957 -0.428610 -0.614888 14 6 0 -1.534052 -1.918000 -1.267108 15 1 0 -1.468002 -1.977850 -2.317155 16 1 0 -1.967583 -2.764882 -0.778943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072043 0.000000 3 H 1.073149 1.819667 0.000000 4 C 1.313519 2.083538 2.096347 0.000000 5 C 2.551771 3.518855 2.841380 1.527449 0.000000 6 H 2.057461 2.387357 3.033528 1.074125 2.191378 7 C 3.693399 4.559157 4.029115 2.613905 1.567932 8 H 2.700599 3.766923 2.552616 2.157418 1.092933 9 H 3.207689 4.085260 3.566047 2.114738 1.081346 10 C 4.510254 5.274574 4.700390 3.765081 3.083458 11 H 4.659603 5.569445 4.911503 3.553069 2.246796 12 H 3.247858 4.005489 3.592861 2.434557 2.020222 13 H 4.514059 5.430786 4.588983 3.680627 2.567151 14 C 4.629502 5.307260 4.640684 4.249633 3.849117 15 H 4.104767 4.770683 3.939575 4.010133 3.782421 16 H 5.590796 6.182298 5.613565 5.241491 4.888377 6 7 8 9 10 6 H 0.000000 7 C 2.905335 0.000000 8 H 3.075167 2.212165 0.000000 9 H 2.473460 2.123454 1.760512 0.000000 10 C 4.083766 1.803988 3.372559 3.874265 0.000000 11 H 3.816504 1.103040 2.695650 2.405968 2.270740 12 H 2.767632 1.210527 2.531505 2.911981 1.346502 13 H 4.144423 1.370609 2.687912 3.213474 1.194911 14 C 4.703272 2.945635 3.891462 4.809320 1.364474 15 H 4.631731 3.301701 3.623386 4.829161 2.151448 16 H 5.607055 3.859225 4.954712 5.820514 2.102629 11 12 13 14 15 11 H 0.000000 12 H 2.224791 0.000000 13 H 1.421183 1.690963 0.000000 14 C 3.525846 2.089612 2.224474 0.000000 15 H 4.006000 2.359388 2.721450 1.053823 0.000000 16 H 4.330801 3.034009 3.048594 1.069328 1.798637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287686 1.099031 0.077192 2 1 0 -2.892768 1.720045 -0.553278 3 1 0 -2.184544 1.420350 1.095900 4 6 0 -1.723220 0.004488 -0.379630 5 6 0 -0.851422 -0.987072 0.388405 6 1 0 -1.881401 -0.266947 -1.406784 7 6 0 0.587796 -1.202848 -0.195122 8 1 0 -0.812319 -0.703839 1.443275 9 1 0 -1.331438 -1.953403 0.316994 10 6 0 2.037700 -0.131861 -0.266808 11 1 0 1.060839 -2.140582 0.141898 12 1 0 0.709659 -0.028791 -0.463662 13 1 0 1.710448 -0.943244 0.547056 14 6 0 2.341489 1.144296 0.108594 15 1 0 1.716489 1.775142 0.676001 16 1 0 3.277088 1.565062 -0.193189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5031951 1.8289739 1.4665173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0476081548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.308936034 A.U. after 18 cycles Convg = 0.1756D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005137211 -0.004205561 -0.002276959 2 1 -0.000436905 0.000689565 -0.000029411 3 1 0.001045445 -0.001462821 -0.000074064 4 6 -0.000307922 -0.000965076 0.017587566 5 6 0.012134765 -0.004426388 -0.010718241 6 1 -0.001406334 0.000270748 0.002076572 7 6 0.027250191 0.005638401 -0.056391972 8 1 -0.001778685 0.003952556 0.000939172 9 1 0.004548320 0.002315590 0.000696971 10 6 -0.008000232 -0.061536450 0.012807346 11 1 -0.038965298 0.025229364 0.011449151 12 1 -0.016991533 0.020570686 0.024692584 13 1 0.016271541 -0.016830913 0.003466018 14 6 0.005598452 0.029886554 0.008562568 15 1 -0.011767609 0.003327153 -0.019216120 16 1 0.007668595 -0.002453407 0.006428819 ------------------------------------------------------------------- Cartesian Forces: Max 0.061536450 RMS 0.017354974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037582421 RMS 0.012390072 Search for a local minimum. Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.01717 0.02269 0.03191 Eigenvalues --- 0.03194 0.03194 0.03196 0.03214 0.03270 Eigenvalues --- 0.04705 0.05070 0.09434 0.10425 0.12878 Eigenvalues --- 0.14879 0.15170 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16151 0.16929 0.20864 0.22012 Eigenvalues --- 0.22100 0.27370 0.28111 0.30501 0.31454 Eigenvalues --- 0.35201 0.35556 0.35719 0.36330 0.36662 Eigenvalues --- 0.36672 0.36797 0.36800 0.46202 0.62819 Eigenvalues --- 0.63291 1.01032 RFO step: Lambda=-8.14041180D-02 EMin= 2.30301685D-03 Quartic linear search produced a step of 0.45720. Iteration 1 RMS(Cart)= 0.10017327 RMS(Int)= 0.03524935 Iteration 2 RMS(Cart)= 0.03763739 RMS(Int)= 0.02258401 Iteration 3 RMS(Cart)= 0.00493717 RMS(Int)= 0.02252325 Iteration 4 RMS(Cart)= 0.00057713 RMS(Int)= 0.02252273 Iteration 5 RMS(Cart)= 0.00007019 RMS(Int)= 0.02252273 Iteration 6 RMS(Cart)= 0.00000833 RMS(Int)= 0.02252273 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.02252273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02587 0.00059 -0.00064 0.00186 0.00122 2.02708 R2 2.02796 0.00149 -0.00060 0.00371 0.00311 2.03107 R3 2.48219 0.00223 -0.00135 0.00418 0.00283 2.48502 R4 2.88646 -0.01373 0.00831 -0.04037 -0.03206 2.85440 R5 2.02980 0.00212 -0.00143 0.00622 0.00479 2.03459 R6 2.96296 -0.00562 0.00670 -0.01568 -0.00898 2.95398 R7 2.06534 -0.00364 0.00425 -0.01171 -0.00746 2.05789 R8 2.04345 0.00415 -0.00245 0.01288 0.01042 2.05387 R9 3.40904 0.03660 0.11813 0.11277 0.17601 3.58505 R10 2.08444 -0.02127 0.00854 -0.06407 -0.05553 2.02891 R11 2.28756 -0.01394 0.10279 -0.06181 0.05095 2.33852 R12 2.59007 0.01574 0.28535 -0.01863 0.27811 2.86818 R13 2.54452 -0.00364 0.27307 -0.02634 0.29124 2.83576 R14 2.25806 0.00979 0.06069 -0.01054 0.05647 2.31452 R15 2.57848 -0.02206 0.02202 -0.04545 -0.02344 2.55505 R16 1.99144 0.01822 -0.00959 0.04664 0.03706 2.02849 R17 2.02074 0.00177 -0.00190 0.00585 0.00395 2.02469 A1 2.02536 0.00076 -0.00140 0.00326 0.00186 2.02722 A2 2.11850 -0.00008 -0.00196 -0.00062 -0.00258 2.11592 A3 2.13926 -0.00068 0.00334 -0.00264 0.00070 2.13996 A4 2.22855 -0.01246 0.01120 -0.04509 -0.03390 2.19464 A5 2.07130 0.00705 -0.00421 0.02615 0.02192 2.09322 A6 1.98323 0.00542 -0.00703 0.01895 0.01190 1.99514 A7 2.01098 -0.01914 0.01404 -0.07042 -0.05636 1.95461 A8 1.91506 0.00520 -0.00269 0.02052 0.01801 1.93306 A9 1.86873 0.00662 -0.00830 0.02050 0.01181 1.88054 A10 1.94124 0.00751 0.00847 0.03070 0.03927 1.98051 A11 1.83372 0.00427 -0.01418 0.01424 -0.00006 1.83367 A12 1.88726 -0.00395 0.00112 -0.01407 -0.01310 1.87416 A13 2.30612 -0.01461 0.07664 -0.02782 0.03189 2.33802 A14 1.97897 0.01357 0.01487 0.10293 0.05342 2.03239 A15 1.61230 0.02244 -0.01850 0.19391 0.14509 1.75740 A16 2.12264 -0.00272 0.00314 -0.02810 -0.01365 2.10899 A17 1.74383 0.00331 -0.04231 -0.00155 0.00526 1.74909 A18 2.58513 -0.00560 0.04910 -0.01224 -0.09917 2.48597 A19 1.20714 0.00943 0.00954 0.11198 0.13892 1.34606 A20 1.42424 0.00750 0.05253 0.07794 0.13081 1.55505 A21 2.37931 -0.03758 0.04544 -0.15589 -0.10301 2.27630 A22 1.45195 0.00736 0.07356 0.06615 0.12534 1.57730 A23 1.76015 -0.00601 0.00671 -0.00453 -0.00568 1.75447 A24 2.10443 -0.00075 -0.05397 0.03969 0.00160 2.10603 A25 2.18459 0.00537 0.01354 0.02675 0.04020 2.22479 A26 2.07735 -0.00823 -0.01163 -0.04066 -0.05239 2.02497 A27 2.02118 0.00284 -0.00193 0.01368 0.01165 2.03283 D1 -3.12958 0.00005 0.00357 0.00388 0.00747 -3.12211 D2 -0.00481 0.00061 -0.00197 0.00457 0.00259 -0.00222 D3 -0.00084 0.00033 0.00122 0.00457 0.00580 0.00496 D4 3.12393 0.00089 -0.00432 0.00526 0.00092 3.12485 D5 -2.12714 0.00018 -0.01985 -0.00851 -0.02839 -2.15553 D6 0.07966 -0.00036 -0.00001 -0.00518 -0.00521 0.07445 D7 2.12389 0.00141 -0.00488 0.00046 -0.00433 2.11956 D8 1.03056 -0.00038 -0.01455 -0.00927 -0.02387 1.00670 D9 -3.04582 -0.00092 0.00530 -0.00593 -0.00069 -3.04651 D10 -1.00160 0.00085 0.00042 -0.00030 0.00019 -1.00140 D11 1.21693 0.00789 0.01088 0.06116 0.06126 1.27819 D12 -2.79558 0.01576 0.04455 0.18052 0.21681 -2.57877 D13 0.68259 -0.02500 -0.02601 -0.21522 -0.22103 0.46156 D14 2.10679 -0.00222 0.02414 -0.00275 0.01975 2.12653 D15 -0.97645 0.00992 -0.00326 0.06408 0.05021 -0.92624 D16 1.29422 0.01779 0.03040 0.18344 0.20576 1.49999 D17 -1.51079 -0.02297 -0.04015 -0.21229 -0.23208 -1.74287 D18 -0.08659 -0.00019 0.01000 0.00017 0.00870 -0.07790 D19 -3.01431 0.00842 -0.00087 0.05733 0.04587 -2.96844 D20 -0.74364 0.01629 0.03280 0.17669 0.20142 -0.54221 D21 2.73453 -0.02447 -0.03776 -0.21905 -0.23642 2.49811 D22 -2.12445 -0.00169 0.01239 -0.00658 0.00436 -2.12009 D23 -0.02904 -0.01644 -0.01757 -0.18810 -0.20853 -0.23757 D24 -2.37726 -0.02855 -0.06470 -0.33573 -0.36251 -2.73977 D25 0.13680 -0.01723 0.02503 -0.12901 -0.08447 0.05233 D26 -2.99215 -0.01486 0.02846 -0.10641 -0.05843 -3.05059 D27 0.60476 0.00002 0.01321 0.00119 -0.00789 0.59687 D28 -2.52419 0.00239 0.01664 0.02379 0.01814 -2.50606 D29 -0.93904 -0.00498 -0.07493 -0.08084 -0.15300 -1.09204 D30 2.21519 -0.00261 -0.07150 -0.05824 -0.12697 2.08822 Item Value Threshold Converged? Maximum Force 0.037582 0.000450 NO RMS Force 0.012390 0.000300 NO Maximum Displacement 0.455398 0.001800 NO RMS Displacement 0.116541 0.001200 NO Predicted change in Energy=-4.041346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770495 1.615129 -4.187686 2 1 0 -2.692511 1.906127 -4.652296 3 1 0 -1.088252 1.053620 -4.799597 4 6 0 -1.498465 1.947807 -2.944869 5 6 0 -0.227328 1.614296 -2.200196 6 1 0 -2.207324 2.524631 -2.375669 7 6 0 -0.511873 0.829076 -0.878834 8 1 0 0.484811 1.115889 -2.856199 9 1 0 0.224818 2.549707 -1.881070 10 6 0 -1.052016 -0.948231 -0.493447 11 1 0 0.164975 1.003350 -0.063826 12 1 0 -1.586210 0.284277 -1.162340 13 1 0 0.093883 -0.542459 -0.643053 14 6 0 -1.555470 -1.906669 -1.303404 15 1 0 -1.708988 -1.850700 -2.364325 16 1 0 -1.866053 -2.812597 -0.823012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072686 0.000000 3 H 1.074795 1.822667 0.000000 4 C 1.315017 2.083937 2.099491 0.000000 5 C 2.516244 3.489282 2.795073 1.510482 0.000000 6 H 2.073986 2.408523 3.048216 1.076659 2.186294 7 C 3.626364 4.489347 3.969259 2.548220 1.563180 8 H 2.666178 3.734410 2.501040 2.152518 1.088987 9 H 3.189857 4.074887 3.532737 2.112736 1.086863 10 C 4.553508 5.304207 4.748858 3.820448 3.187420 11 H 4.596362 5.480356 4.899044 3.458243 2.256376 12 H 3.310265 4.004260 3.750932 2.439763 2.166254 13 H 4.549233 5.462014 4.606709 3.746379 2.679452 14 C 4.557235 5.200515 4.604886 4.189827 3.868513 15 H 3.916683 4.507314 3.840695 3.848378 3.772063 16 H 5.561917 6.132927 5.600520 5.224829 4.917259 6 7 8 9 10 6 H 0.000000 7 C 2.826654 0.000000 8 H 3.076208 2.232849 0.000000 9 H 2.482050 2.123149 1.753370 0.000000 10 C 4.115612 1.897129 3.493570 3.973836 0.000000 11 H 3.645096 1.073654 2.812883 2.386877 2.339724 12 H 2.622430 1.237490 2.801762 2.988072 1.500618 13 H 4.207678 1.517776 2.793020 3.333365 1.224793 14 C 4.605549 2.958658 3.963556 4.833468 1.352073 15 H 4.403634 3.289525 3.722277 4.830811 2.178589 16 H 5.568950 3.885705 5.009332 5.851968 2.060857 11 12 13 14 15 11 H 0.000000 12 H 2.188709 0.000000 13 H 1.652297 1.943158 0.000000 14 C 3.600652 2.195697 2.239977 0.000000 15 H 4.116994 2.453155 2.815070 1.073432 0.000000 16 H 4.388951 3.127951 3.004540 1.071421 1.823612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243964 1.115960 0.085525 2 1 0 -2.808312 1.776384 -0.543766 3 1 0 -2.170599 1.395619 1.120703 4 6 0 -1.693018 0.022401 -0.393911 5 6 0 -0.900478 -0.988030 0.401365 6 1 0 -1.806691 -0.224126 -1.435783 7 6 0 0.532686 -1.200789 -0.185414 8 1 0 -0.902305 -0.733101 1.460091 9 1 0 -1.393630 -1.951088 0.298448 10 6 0 2.118136 -0.159029 -0.198948 11 1 0 0.951583 -2.183692 -0.079778 12 1 0 0.718703 -0.109455 -0.738378 13 1 0 1.765830 -0.953398 0.664173 14 6 0 2.313151 1.144644 0.101895 15 1 0 1.585465 1.848381 0.458941 16 1 0 3.300882 1.523535 -0.067726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4311006 1.8389192 1.4694009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.0382967115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.369333842 A.U. after 16 cycles Convg = 0.9593D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030321 -0.000950129 -0.001512480 2 1 -0.000481077 -0.000373487 -0.000430496 3 1 0.000429457 -0.000298508 0.001067334 4 6 0.001122739 0.000798065 0.003439083 5 6 0.006796200 -0.002757078 0.007547436 6 1 -0.000541790 -0.000845187 -0.000236547 7 6 -0.011936267 -0.030540541 -0.075907231 8 1 -0.002401849 -0.000716185 0.002231899 9 1 0.002509466 0.000438151 -0.001051098 10 6 0.016849102 -0.071028284 0.015856284 11 1 -0.029613279 0.012041836 0.013705062 12 1 0.031247370 0.051533931 0.040259408 13 1 -0.016445899 0.015090509 -0.001528833 14 6 0.005852778 0.027835724 -0.003204134 15 1 -0.002590898 0.000421277 -0.001993519 16 1 -0.000826373 -0.000650094 0.001757831 ------------------------------------------------------------------- Cartesian Forces: Max 0.075907231 RMS 0.020597674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055368006 RMS 0.012966970 Search for a local minimum. Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.04D-02 DEPred=-4.04D-02 R= 1.49D+00 SS= 1.41D+00 RLast= 9.16D-01 DXNew= 8.4853D-01 2.7478D+00 Trust test= 1.49D+00 RLast= 9.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.01727 0.01951 0.02861 Eigenvalues --- 0.03191 0.03194 0.03194 0.03267 0.03413 Eigenvalues --- 0.04109 0.04785 0.09026 0.09526 0.11622 Eigenvalues --- 0.12634 0.15688 0.15998 0.16000 0.16001 Eigenvalues --- 0.16017 0.16134 0.16794 0.20333 0.21985 Eigenvalues --- 0.22850 0.27309 0.27801 0.30604 0.31680 Eigenvalues --- 0.35203 0.35561 0.35899 0.36336 0.36671 Eigenvalues --- 0.36796 0.36798 0.37142 0.56938 0.62819 Eigenvalues --- 0.62913 1.01146 RFO step: Lambda=-4.98538589D-02 EMin= 2.29969973D-03 Quartic linear search produced a step of 0.62852. Iteration 1 RMS(Cart)= 0.19512897 RMS(Int)= 0.03629305 Iteration 2 RMS(Cart)= 0.05679706 RMS(Int)= 0.02485314 Iteration 3 RMS(Cart)= 0.01069843 RMS(Int)= 0.02475651 Iteration 4 RMS(Cart)= 0.00174257 RMS(Int)= 0.02475478 Iteration 5 RMS(Cart)= 0.00029357 RMS(Int)= 0.02475473 Iteration 6 RMS(Cart)= 0.00005041 RMS(Int)= 0.02475473 Iteration 7 RMS(Cart)= 0.00000867 RMS(Int)= 0.02475473 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.02475473 Iteration 9 RMS(Cart)= 0.00000026 RMS(Int)= 0.02475473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 0.00050 0.00076 0.00109 0.00186 2.02894 R2 2.03107 -0.00018 0.00195 -0.00099 0.00096 2.03203 R3 2.48502 0.00124 0.00178 0.00173 0.00351 2.48853 R4 2.85440 -0.00199 -0.02015 -0.00021 -0.02036 2.83403 R5 2.03459 -0.00022 0.00301 -0.00176 0.00125 2.03585 R6 2.95398 -0.01035 -0.00564 -0.03707 -0.04272 2.91127 R7 2.05789 -0.00259 -0.00469 -0.00544 -0.01013 2.04776 R8 2.05387 0.00111 0.00655 0.00097 0.00752 2.06140 R9 3.58505 0.02580 0.11063 0.08129 0.10325 3.68830 R10 2.02891 -0.00631 -0.03490 -0.00765 -0.04255 1.98636 R11 2.33852 -0.05537 0.03203 -0.12438 -0.06065 2.27787 R12 2.86818 -0.00550 0.17479 -0.01820 0.18165 3.04983 R13 2.83576 0.00718 0.18305 0.01964 0.25570 3.09146 R14 2.31452 -0.01257 0.03549 -0.02011 0.02160 2.33613 R15 2.55505 -0.01842 -0.01473 -0.02672 -0.04145 2.51360 R16 2.02849 0.00236 0.02329 0.00063 0.02392 2.05241 R17 2.02469 0.00158 0.00249 0.00339 0.00588 2.03057 A1 2.02722 0.00048 0.00117 0.00195 0.00311 2.03033 A2 2.11592 0.00129 -0.00162 0.00752 0.00589 2.12181 A3 2.13996 -0.00176 0.00044 -0.00936 -0.00893 2.13103 A4 2.19464 -0.00367 -0.02131 -0.00773 -0.02906 2.16559 A5 2.09322 0.00132 0.01378 0.00034 0.01410 2.10732 A6 1.99514 0.00236 0.00748 0.00765 0.01511 2.01024 A7 1.95461 -0.00311 -0.03543 -0.00084 -0.03618 1.91844 A8 1.93306 0.00139 0.01132 -0.00497 0.00640 1.93946 A9 1.88054 0.00148 0.00742 0.01397 0.02130 1.90184 A10 1.98051 -0.00133 0.02468 -0.02278 0.00187 1.98238 A11 1.83367 0.00259 -0.00004 0.01755 0.01759 1.85126 A12 1.87416 -0.00069 -0.00823 0.00049 -0.00798 1.86617 A13 2.33802 -0.02883 0.02005 -0.11334 -0.07889 2.25913 A14 2.03239 0.00937 0.03358 0.02845 0.01227 2.04467 A15 1.75740 0.01827 0.09119 0.12421 0.20824 1.96563 A16 2.10899 0.00257 -0.00858 -0.01720 -0.02924 2.07975 A17 1.74909 0.01524 0.00331 0.07172 0.10352 1.85261 A18 2.48597 -0.03227 -0.06233 -0.18088 -0.35306 2.13290 A19 1.34606 0.00302 0.08731 0.03535 0.12980 1.47586 A20 1.55505 0.00954 0.08222 0.06695 0.11657 1.67161 A21 2.27630 -0.04706 -0.06474 -0.18617 -0.22382 2.05248 A22 1.57730 -0.01062 0.07878 0.01571 0.05404 1.63134 A23 1.75447 0.00309 -0.00357 0.02571 0.00941 1.76387 A24 2.10603 0.01206 0.00101 0.01042 0.01694 2.12298 A25 2.22479 0.00144 0.02527 0.00303 0.02813 2.25292 A26 2.02497 -0.00184 -0.03293 -0.00177 -0.03487 1.99010 A27 2.03283 0.00036 0.00732 -0.00166 0.00549 2.03832 D1 -3.12211 -0.00079 0.00469 -0.01524 -0.01055 -3.13266 D2 -0.00222 0.00013 0.00163 0.00021 0.00183 -0.00039 D3 0.00496 -0.00010 0.00364 -0.00562 -0.00197 0.00299 D4 3.12485 0.00081 0.00058 0.00983 0.01041 3.13526 D5 -2.15553 0.00248 -0.01785 0.03703 0.01907 -2.13646 D6 0.07445 -0.00065 -0.00328 0.00189 -0.00141 0.07304 D7 2.11956 0.00016 -0.00272 0.00797 0.00539 2.12494 D8 1.00670 0.00162 -0.01500 0.02240 0.00729 1.01399 D9 -3.04651 -0.00151 -0.00043 -0.01274 -0.01320 -3.05970 D10 -1.00140 -0.00070 0.00012 -0.00665 -0.00640 -1.00780 D11 1.27819 0.00945 0.03850 0.03255 0.04853 1.32673 D12 -2.57877 0.01022 0.13627 0.04590 0.16600 -2.41277 D13 0.46156 -0.02380 -0.13892 -0.15954 -0.26312 0.19844 D14 2.12653 -0.00053 0.01241 -0.00738 0.00817 2.13470 D15 -0.92624 0.01124 0.03156 0.05871 0.06785 -0.85838 D16 1.49999 0.01201 0.12933 0.07206 0.18532 1.68531 D17 -1.74287 -0.02201 -0.14587 -0.13338 -0.24380 -1.98667 D18 -0.07790 0.00126 0.00547 0.01878 0.02748 -0.05041 D19 -2.96844 0.01116 0.02883 0.05908 0.06544 -2.90299 D20 -0.54221 0.01193 0.12660 0.07242 0.18291 -0.35930 D21 2.49811 -0.02209 -0.14859 -0.13301 -0.24621 2.25190 D22 -2.12009 0.00118 0.00274 0.01914 0.02508 -2.09502 D23 -0.23757 -0.00762 -0.13106 -0.01862 -0.14063 -0.37820 D24 -2.73977 -0.00970 -0.22784 -0.03096 -0.23148 -2.97124 D25 0.05233 -0.01108 -0.05309 -0.05490 -0.07135 -0.01901 D26 -3.05059 -0.00943 -0.03673 -0.04177 -0.04186 -3.09245 D27 0.59687 -0.00008 -0.00496 0.07063 0.02108 0.61794 D28 -2.50606 0.00157 0.01140 0.08376 0.05056 -2.45549 D29 -1.09204 0.00755 -0.09616 0.03331 -0.05489 -1.14694 D30 2.08822 0.00920 -0.07980 0.04644 -0.02541 2.06281 Item Value Threshold Converged? Maximum Force 0.055368 0.000450 NO RMS Force 0.012967 0.000300 NO Maximum Displacement 0.935216 0.001800 NO RMS Displacement 0.226655 0.001200 NO Predicted change in Energy=-4.989339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784499 1.408845 -4.114962 2 1 0 -2.718854 1.644028 -4.588711 3 1 0 -1.098849 0.807654 -4.684813 4 6 0 -1.496980 1.841305 -2.904811 5 6 0 -0.206932 1.556428 -2.195064 6 1 0 -2.198153 2.447360 -2.355559 7 6 0 -0.489747 0.849813 -0.855629 8 1 0 0.479286 1.014183 -2.834846 9 1 0 0.274736 2.501859 -1.941891 10 6 0 -0.994097 -1.004512 -0.514311 11 1 0 0.072564 1.157870 -0.022684 12 1 0 -1.633340 0.481489 -0.758112 13 1 0 0.170966 -0.595477 -0.574086 14 6 0 -1.546125 -1.686930 -1.513733 15 1 0 -1.781916 -1.355805 -2.520884 16 1 0 -1.844558 -2.684857 -1.249729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073671 0.000000 3 H 1.075304 1.825699 0.000000 4 C 1.316873 2.089836 2.096508 0.000000 5 C 2.489279 3.470876 2.748641 1.499707 0.000000 6 H 2.084496 2.429700 3.053282 1.077323 2.187346 7 C 3.551359 4.419909 3.877555 2.489321 1.540576 8 H 2.630434 3.701466 2.440398 2.143514 1.083626 9 H 3.187063 4.086945 3.504381 2.121915 1.090845 10 C 4.406100 5.156578 4.548407 3.750474 3.162747 11 H 4.500934 5.373729 4.819782 3.352194 2.226252 12 H 3.485869 4.147689 3.976310 2.544800 2.292371 13 H 4.514306 5.429886 4.525404 3.761944 2.720491 14 C 4.050561 4.682528 4.059403 3.792882 3.574496 15 H 3.191298 3.762016 3.135239 3.232661 3.326835 16 H 4.997156 5.536465 4.955150 4.831795 4.643702 6 7 8 9 10 6 H 0.000000 7 C 2.778596 0.000000 8 H 3.074475 2.209829 0.000000 9 H 2.507842 2.119825 1.747109 0.000000 10 C 4.093332 1.951766 3.410406 3.992814 0.000000 11 H 3.501606 1.051137 2.845052 2.351709 2.460764 12 H 2.595284 1.205395 3.009946 3.020594 1.635930 13 H 4.247967 1.613900 2.792329 3.387500 1.236226 14 C 4.269212 2.825615 3.625416 4.587463 1.330141 15 H 3.829446 3.050824 3.290661 4.409833 2.184125 16 H 5.261895 3.805880 4.647122 5.645575 2.021802 11 12 13 14 15 11 H 0.000000 12 H 1.976981 0.000000 13 H 1.840640 2.109322 0.000000 14 C 3.596702 2.297957 2.241117 0.000000 15 H 3.999832 2.550507 2.860396 1.086091 0.000000 16 H 4.466267 3.211237 2.980660 1.074532 1.840146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102571 1.084781 0.074627 2 1 0 -2.663619 1.752260 -0.551843 3 1 0 -1.983427 1.381385 1.101325 4 6 0 -1.596175 -0.037349 -0.392856 5 6 0 -0.814074 -1.014686 0.433129 6 1 0 -1.733823 -0.315975 -1.424382 7 6 0 0.580584 -1.227137 -0.185876 8 1 0 -0.785198 -0.711823 1.473171 9 1 0 -1.310744 -1.985292 0.398708 10 6 0 2.145986 -0.062150 -0.144530 11 1 0 0.949147 -2.211207 -0.211530 12 1 0 0.831907 -0.424279 -1.049143 13 1 0 1.891200 -0.922917 0.705421 14 6 0 1.945298 1.231557 0.090670 15 1 0 1.011115 1.760985 0.253774 16 1 0 2.839148 1.826762 0.053507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1870330 2.1081775 1.6197293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3908870569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.426174453 A.U. after 16 cycles Convg = 0.8022D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003386415 0.001283681 -0.000465492 2 1 0.000077124 -0.000655362 -0.000121966 3 1 -0.000021391 0.000537059 0.000616918 4 6 -0.000014597 0.001563975 -0.008993709 5 6 -0.000469858 0.000621368 0.015048176 6 1 0.000277157 -0.001164074 -0.001149784 7 6 -0.049119065 -0.044560798 -0.039588204 8 1 -0.001021149 -0.003567734 0.000481914 9 1 -0.000154875 -0.001305360 -0.002223748 10 6 0.054794589 -0.037129811 -0.004806854 11 1 -0.005692490 0.007922647 0.020666542 12 1 0.050067087 0.057686787 0.013015606 13 1 -0.038417944 0.012717201 0.009637782 14 6 -0.005005357 0.008129646 -0.007494587 15 1 0.003259643 -0.001475479 0.007831367 16 1 -0.005172459 -0.000603746 -0.002453962 ------------------------------------------------------------------- Cartesian Forces: Max 0.057686787 RMS 0.020015266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055932557 RMS 0.011836670 Search for a local minimum. Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.68D-02 DEPred=-4.99D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 8.83D-01 DXNew= 1.4270D+00 2.6499D+00 Trust test= 1.14D+00 RLast= 8.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.01728 0.02760 0.03194 Eigenvalues --- 0.03194 0.03238 0.03308 0.03367 0.03581 Eigenvalues --- 0.04522 0.04796 0.08746 0.10046 0.11512 Eigenvalues --- 0.12387 0.15253 0.15999 0.15999 0.16000 Eigenvalues --- 0.16011 0.16032 0.16463 0.18795 0.21967 Eigenvalues --- 0.23334 0.23779 0.27359 0.31569 0.31948 Eigenvalues --- 0.35203 0.35557 0.36282 0.36356 0.36672 Eigenvalues --- 0.36791 0.36798 0.37191 0.50655 0.62821 Eigenvalues --- 0.64299 0.97916 RFO step: Lambda=-3.07940689D-02 EMin= 2.29975289D-03 Quartic linear search produced a step of 0.50352. Iteration 1 RMS(Cart)= 0.23195489 RMS(Int)= 0.02956834 Iteration 2 RMS(Cart)= 0.04904152 RMS(Int)= 0.01655421 Iteration 3 RMS(Cart)= 0.00470496 RMS(Int)= 0.01651514 Iteration 4 RMS(Cart)= 0.00056915 RMS(Int)= 0.01651481 Iteration 5 RMS(Cart)= 0.00006800 RMS(Int)= 0.01651481 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.01651481 Iteration 7 RMS(Cart)= 0.00000100 RMS(Int)= 0.01651481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 -0.00016 0.00094 -0.00054 0.00039 2.02934 R2 2.03203 -0.00064 0.00048 -0.00047 0.00001 2.03204 R3 2.48853 0.00032 0.00177 0.00144 0.00321 2.49174 R4 2.83403 0.00772 -0.01025 0.01778 0.00753 2.84156 R5 2.03585 -0.00142 0.00063 -0.00298 -0.00235 2.03350 R6 2.91127 -0.00487 -0.02151 -0.01719 -0.03870 2.87257 R7 2.04776 0.00085 -0.00510 0.00258 -0.00252 2.04523 R8 2.06140 -0.00172 0.00379 -0.00399 -0.00020 2.06119 R9 3.68830 -0.00391 0.05199 -0.04490 -0.07303 3.61528 R10 1.98636 0.01565 -0.02142 0.04612 0.02469 2.01105 R11 2.27787 -0.05593 -0.03054 -0.13486 -0.14090 2.13697 R12 3.04983 -0.00468 0.09146 -0.04715 0.07428 3.12411 R13 3.09146 0.02207 0.12875 0.00742 0.17213 3.26359 R14 2.33613 -0.03289 0.01088 -0.09220 -0.06972 2.26641 R15 2.51360 0.00136 -0.02087 -0.00137 -0.02224 2.49136 R16 2.05241 -0.00842 0.01205 -0.01272 -0.00068 2.05174 R17 2.03057 0.00139 0.00296 0.00474 0.00770 2.03827 A1 2.03033 0.00001 0.00157 0.00052 0.00209 2.03242 A2 2.12181 0.00094 0.00297 0.00339 0.00635 2.12817 A3 2.13103 -0.00095 -0.00450 -0.00393 -0.00844 2.12259 A4 2.16559 0.00402 -0.01463 0.00822 -0.00642 2.15916 A5 2.10732 -0.00279 0.00710 -0.00685 0.00024 2.10756 A6 2.01024 -0.00123 0.00761 -0.00138 0.00621 2.01646 A7 1.91844 0.01036 -0.01822 0.03440 0.01597 1.93441 A8 1.93946 -0.00328 0.00322 -0.01611 -0.01301 1.92645 A9 1.90184 -0.00310 0.01072 -0.00540 0.00499 1.90683 A10 1.98238 -0.00603 0.00094 -0.02432 -0.02337 1.95901 A11 1.85126 -0.00006 0.00886 0.01102 0.01981 1.87107 A12 1.86617 0.00197 -0.00402 0.00100 -0.00291 1.86327 A13 2.25913 -0.03120 -0.03972 -0.14084 -0.14837 2.11076 A14 2.04467 0.01022 0.00618 0.04443 0.03974 2.08440 A15 1.96563 0.00877 0.10485 0.06765 0.17896 2.14459 A16 2.07975 0.00804 -0.01472 0.00988 -0.01490 2.06486 A17 1.85261 0.01591 0.05212 0.07046 0.11025 1.96286 A18 2.13290 -0.02430 -0.17777 -0.11585 -0.30207 1.83083 A19 1.47586 -0.00612 0.06536 -0.03174 0.04434 1.52020 A20 1.67161 0.00109 0.05869 -0.00582 0.01739 1.68900 A21 2.05248 -0.03091 -0.11270 -0.13223 -0.20403 1.84845 A22 1.63134 -0.01953 0.02721 -0.04644 -0.05285 1.57848 A23 1.76387 0.00604 0.00474 0.00137 -0.00235 1.76152 A24 2.12298 0.02329 0.00853 0.11009 0.10895 2.23193 A25 2.25292 -0.00486 0.01416 -0.03417 -0.02029 2.23262 A26 1.99010 0.00653 -0.01756 0.04167 0.02382 2.01392 A27 2.03832 -0.00177 0.00277 -0.00896 -0.00648 2.03184 D1 -3.13266 -0.00064 -0.00531 -0.00005 -0.00536 -3.13802 D2 -0.00039 -0.00016 0.00092 -0.00152 -0.00060 -0.00099 D3 0.00299 -0.00041 -0.00099 -0.00390 -0.00489 -0.00190 D4 3.13526 0.00007 0.00524 -0.00537 -0.00013 3.13513 D5 -2.13646 0.00231 0.00960 0.00848 0.01807 -2.11839 D6 0.07304 -0.00019 -0.00071 -0.00926 -0.00998 0.06306 D7 2.12494 -0.00163 0.00271 -0.02086 -0.01812 2.10682 D8 1.01399 0.00186 0.00367 0.00991 0.01356 1.02755 D9 -3.05970 -0.00063 -0.00665 -0.00783 -0.01449 -3.07419 D10 -1.00780 -0.00207 -0.00322 -0.01943 -0.02263 -1.03043 D11 1.32673 0.00739 0.02444 0.01617 0.03049 1.35722 D12 -2.41277 0.00341 0.08358 -0.00889 0.07279 -2.33998 D13 0.19844 -0.01359 -0.13249 -0.05269 -0.16942 0.02901 D14 2.13470 -0.00021 0.00411 -0.00265 -0.00247 2.13223 D15 -0.85838 0.00809 0.03416 0.02862 0.05267 -0.80572 D16 1.68531 0.00411 0.09331 0.00356 0.09497 1.78027 D17 -1.98667 -0.01290 -0.12276 -0.04024 -0.14725 -2.13392 D18 -0.05041 0.00048 0.01384 0.00980 0.01970 -0.03071 D19 -2.90299 0.00902 0.03295 0.03368 0.05667 -2.84633 D20 -0.35930 0.00505 0.09210 0.00862 0.09896 -0.26034 D21 2.25190 -0.01196 -0.12397 -0.03518 -0.14325 2.10865 D22 -2.09502 0.00142 0.01263 0.01486 0.02370 -2.07132 D23 -0.37820 -0.00108 -0.07081 -0.03295 -0.09820 -0.47641 D24 -2.97124 0.00210 -0.11655 -0.01192 -0.12647 -3.09772 D25 -0.01901 0.00050 -0.03592 -0.03338 -0.04921 -0.06822 D26 -3.09245 0.00227 -0.02108 -0.00657 -0.00757 -3.10001 D27 0.61794 -0.00557 0.01061 -0.02536 -0.05038 0.56757 D28 -2.45549 -0.00380 0.02546 0.00145 -0.00873 -2.46423 D29 -1.14694 0.00672 -0.02764 -0.00501 -0.01710 -1.16403 D30 2.06281 0.00849 -0.01279 0.02181 0.02454 2.08736 Item Value Threshold Converged? Maximum Force 0.055933 0.000450 NO RMS Force 0.011837 0.000300 NO Maximum Displacement 1.182789 0.001800 NO RMS Displacement 0.264121 0.001200 NO Predicted change in Energy=-3.425213D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825443 1.174490 -4.052825 2 1 0 -2.758497 1.374468 -4.545405 3 1 0 -1.141582 0.524044 -4.568132 4 6 0 -1.528228 1.701549 -2.881288 5 6 0 -0.233386 1.452548 -2.158472 6 1 0 -2.220673 2.355535 -2.380517 7 6 0 -0.487090 0.842537 -0.789449 8 1 0 0.424565 0.842198 -2.763393 9 1 0 0.277763 2.402742 -1.998582 10 6 0 -0.918694 -1.011983 -0.603686 11 1 0 0.029402 1.226699 0.058009 12 1 0 -1.523207 0.594208 -0.410524 13 1 0 0.202940 -0.619147 -0.442403 14 6 0 -1.498729 -1.363037 -1.734361 15 1 0 -1.751032 -0.729900 -2.579521 16 1 0 -1.844606 -2.383697 -1.779274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073879 0.000000 3 H 1.075309 1.827061 0.000000 4 C 1.318570 2.095192 2.093193 0.000000 5 C 2.490088 3.475591 2.737408 1.503689 0.000000 6 H 2.085111 2.436901 3.050321 1.076080 2.194083 7 C 3.542739 4.421475 3.848148 2.489510 1.520099 8 H 2.614496 3.686565 2.410627 2.136769 1.082292 9 H 3.186219 4.094207 3.485202 2.128954 1.090737 10 C 4.183230 4.961570 4.257451 3.594755 2.993479 11 H 4.510225 5.383831 4.823495 3.360232 2.243401 12 H 3.700599 4.385429 4.175676 2.707565 2.335746 13 H 4.512939 5.438679 4.487345 3.785596 2.725287 14 C 3.452688 4.121033 3.423285 3.272308 3.115843 15 H 2.408913 3.050909 2.428658 2.460214 2.691396 16 H 4.222570 4.755048 4.089857 4.243085 4.178109 6 7 8 9 10 6 H 0.000000 7 C 2.797493 0.000000 8 H 3.071492 2.174297 0.000000 9 H 2.527901 2.116895 1.744071 0.000000 10 C 4.023985 1.913121 3.147486 3.877833 0.000000 11 H 3.504785 1.064203 2.874770 2.382085 2.519607 12 H 2.733058 1.130836 3.064524 3.006030 1.727019 13 H 4.298711 1.653210 2.751662 3.399869 1.199330 14 C 3.842720 2.604002 3.101778 4.172149 1.318373 15 H 3.127311 2.697122 2.690451 3.777162 2.162472 16 H 4.791998 3.637470 4.064976 5.240472 2.030005 11 12 13 14 15 11 H 0.000000 12 H 1.740736 0.000000 13 H 1.920331 2.110172 0.000000 14 C 3.500643 2.363039 2.262345 0.000000 15 H 3.735611 2.551415 2.897853 1.085732 0.000000 16 H 4.463459 3.293128 3.015511 1.078608 1.839619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057741 0.882348 0.066690 2 1 0 -2.713240 1.467270 -0.550888 3 1 0 -1.904903 1.234756 1.071050 4 6 0 -1.474394 -0.213522 -0.377608 5 6 0 -0.553898 -1.064398 0.452923 6 1 0 -1.641809 -0.556858 -1.383610 7 6 0 0.815726 -1.172986 -0.197491 8 1 0 -0.498097 -0.682909 1.464213 9 1 0 -0.960289 -2.074390 0.519785 10 6 0 2.076489 0.261195 -0.080727 11 1 0 1.287424 -2.124378 -0.267371 12 1 0 1.080807 -0.645488 -1.161995 13 1 0 2.135133 -0.675750 0.665656 14 6 0 1.361641 1.360617 0.054816 15 1 0 0.280644 1.460177 0.036184 16 1 0 1.927394 2.278046 0.095357 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2055106 2.5094197 1.8481953 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7478337902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.458340920 A.U. after 16 cycles Convg = 0.4530D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002090009 0.006445617 -0.000908802 2 1 0.000276660 -0.000293610 0.000208639 3 1 -0.000396854 0.000419507 -0.000256648 4 6 0.000099258 0.002622160 -0.011821974 5 6 -0.006753056 0.006783654 0.012729345 6 1 -0.000129063 -0.001007628 -0.000291532 7 6 -0.040597960 -0.032408257 0.014722404 8 1 0.000186228 -0.004955914 0.000131865 9 1 -0.001154603 -0.001365085 -0.002244425 10 6 0.081677581 0.010817042 -0.021599541 11 1 0.013278018 0.002693898 0.004186180 12 1 0.013727469 0.048941916 -0.013323550 13 1 -0.042401821 -0.016765617 0.015813596 14 6 -0.015911797 -0.014853161 -0.006574434 15 1 0.003043101 -0.008068472 0.012769447 16 1 -0.002853151 0.000993951 -0.003540570 ------------------------------------------------------------------- Cartesian Forces: Max 0.081677581 RMS 0.018663224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044730425 RMS 0.010726925 Search for a local minimum. Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.22D-02 DEPred=-3.43D-02 R= 9.39D-01 SS= 1.41D+00 RLast= 6.52D-01 DXNew= 2.4000D+00 1.9548D+00 Trust test= 9.39D-01 RLast= 6.52D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00640 0.01721 0.03127 0.03194 Eigenvalues --- 0.03195 0.03340 0.03426 0.03644 0.04059 Eigenvalues --- 0.04653 0.04788 0.08879 0.09267 0.12448 Eigenvalues --- 0.14431 0.15252 0.15987 0.16000 0.16002 Eigenvalues --- 0.16011 0.16200 0.16493 0.19401 0.21871 Eigenvalues --- 0.22164 0.24739 0.27469 0.31710 0.34653 Eigenvalues --- 0.35205 0.35625 0.36233 0.36416 0.36689 Eigenvalues --- 0.36786 0.36798 0.37539 0.39781 0.62824 Eigenvalues --- 0.63597 0.95641 RFO step: Lambda=-3.23671209D-02 EMin= 2.29704891D-03 Quartic linear search produced a step of 0.16537. Iteration 1 RMS(Cart)= 0.10657633 RMS(Int)= 0.00586817 Iteration 2 RMS(Cart)= 0.00804307 RMS(Int)= 0.00298635 Iteration 3 RMS(Cart)= 0.00008854 RMS(Int)= 0.00298612 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00298612 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00298612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02934 -0.00039 0.00007 -0.00057 -0.00051 2.02883 R2 2.03204 -0.00038 0.00000 -0.00040 -0.00039 2.03164 R3 2.49174 -0.00128 0.00053 -0.00027 0.00026 2.49199 R4 2.84156 0.00957 0.00124 0.02351 0.02475 2.86631 R5 2.03350 -0.00067 -0.00039 -0.00158 -0.00196 2.03153 R6 2.87257 0.00402 -0.00640 -0.00206 -0.00846 2.86411 R7 2.04523 0.00283 -0.00042 0.00479 0.00438 2.04961 R8 2.06119 -0.00206 -0.00003 -0.00340 -0.00344 2.05776 R9 3.61528 -0.00481 -0.01208 -0.04853 -0.06682 3.54846 R10 2.01105 0.01075 0.00408 0.02514 0.02922 2.04027 R11 2.13697 -0.02963 -0.02330 -0.10676 -0.12608 2.01089 R12 3.12411 0.00027 0.01228 0.09211 0.10776 3.23188 R13 3.26359 0.03118 0.02847 0.15220 0.17797 3.44156 R14 2.26641 -0.04473 -0.01153 -0.13129 -0.13698 2.12943 R15 2.49136 0.01048 -0.00368 0.00333 -0.00034 2.49102 R16 2.05174 -0.01535 -0.00011 -0.03162 -0.03174 2.02000 R17 2.03827 0.00012 0.00127 0.00371 0.00498 2.04326 A1 2.03242 -0.00034 0.00034 -0.00054 -0.00020 2.03222 A2 2.12817 -0.00016 0.00105 0.00077 0.00182 2.12998 A3 2.12259 0.00050 -0.00140 -0.00022 -0.00162 2.12098 A4 2.15916 0.00847 -0.00106 0.02339 0.02222 2.18138 A5 2.10756 -0.00466 0.00004 -0.01397 -0.01404 2.09352 A6 2.01646 -0.00381 0.00103 -0.00953 -0.00862 2.00784 A7 1.93441 0.02270 0.00264 0.08603 0.08865 2.02307 A8 1.92645 -0.00519 -0.00215 0.00071 -0.00187 1.92458 A9 1.90683 -0.00951 0.00083 -0.05005 -0.04896 1.85787 A10 1.95901 -0.00800 -0.00387 -0.02400 -0.02894 1.93007 A11 1.87107 -0.00518 0.00328 -0.01991 -0.01583 1.85524 A12 1.86327 0.00417 -0.00048 0.00146 0.00026 1.86353 A13 2.11076 0.00245 -0.02454 -0.00117 -0.02088 2.08988 A14 2.08440 -0.00451 0.00657 -0.03522 -0.02793 2.05647 A15 2.14459 -0.01691 0.02960 0.02069 0.04473 2.18933 A16 2.06486 0.01774 -0.00246 0.07871 0.06924 2.13410 A17 1.96286 -0.00240 0.01823 0.01688 0.02767 1.99053 A18 1.83083 0.01272 -0.04996 -0.04076 -0.09068 1.74015 A19 1.52020 -0.00683 0.00733 -0.03401 -0.01916 1.50104 A20 1.68900 0.00342 0.00288 0.00563 0.00170 1.69070 A21 1.84845 0.01805 -0.03374 0.01324 -0.01424 1.83421 A22 1.57848 -0.00683 -0.00874 -0.01592 -0.03057 1.54791 A23 1.76152 0.00579 -0.00039 0.00206 -0.00232 1.75920 A24 2.23193 0.03141 0.01802 0.19060 0.21129 2.44322 A25 2.23262 -0.00425 -0.00336 -0.02075 -0.02427 2.20836 A26 2.01392 0.00656 0.00394 0.03026 0.03404 2.04796 A27 2.03184 -0.00242 -0.00107 -0.01160 -0.01283 2.01901 D1 -3.13802 0.00063 -0.00089 0.01322 0.01230 -3.12572 D2 -0.00099 -0.00100 -0.00010 -0.01683 -0.01690 -0.01789 D3 -0.00190 0.00057 -0.00081 0.01377 0.01293 0.01102 D4 3.13513 -0.00106 -0.00002 -0.01628 -0.01627 3.11886 D5 -2.11839 -0.00302 0.00299 -0.07168 -0.06959 -2.18798 D6 0.06306 -0.00076 -0.00165 -0.04019 -0.04156 0.02150 D7 2.10682 -0.00438 -0.00300 -0.06783 -0.07028 2.03654 D8 1.02755 -0.00147 0.00224 -0.04304 -0.04165 0.98590 D9 -3.07419 0.00080 -0.00240 -0.01155 -0.01362 -3.08781 D10 -1.03043 -0.00282 -0.00374 -0.03919 -0.04234 -1.07277 D11 1.35722 0.01297 0.00504 0.11467 0.12435 1.48157 D12 -2.33998 0.00309 0.01204 0.07985 0.09239 -2.24759 D13 0.02901 -0.00451 -0.02802 -0.01986 -0.05026 -0.02125 D14 2.13223 0.00274 -0.00041 0.09375 0.09006 2.22228 D15 -0.80572 0.00861 0.00871 0.06692 0.08057 -0.72515 D16 1.78027 -0.00127 0.01570 0.03210 0.04861 1.82888 D17 -2.13392 -0.00887 -0.02435 -0.06761 -0.09404 -2.22796 D18 -0.03071 -0.00162 0.00326 0.04600 0.04628 0.01557 D19 -2.84633 0.01117 0.00937 0.09073 0.10482 -2.74150 D20 -0.26034 0.00129 0.01637 0.05590 0.07287 -0.18747 D21 2.10865 -0.00631 -0.02369 -0.04380 -0.06979 2.03887 D22 -2.07132 0.00094 0.00392 0.06981 0.07053 -2.00079 D23 -0.47641 -0.00604 -0.01624 -0.09500 -0.11004 -0.58645 D24 -3.09772 0.00397 -0.02092 -0.04748 -0.06365 3.12182 D25 -0.06822 0.00837 -0.00814 0.01420 0.00866 -0.05957 D26 -3.10001 0.00967 -0.00125 0.03840 0.03973 -3.06028 D27 0.56757 -0.00189 -0.00833 -0.02112 -0.03347 0.53410 D28 -2.46423 -0.00058 -0.00144 0.00308 -0.00239 -2.46662 D29 -1.16403 -0.00782 -0.00283 -0.06334 -0.06473 -1.22876 D30 2.08736 -0.00651 0.00406 -0.03914 -0.03365 2.05370 Item Value Threshold Converged? Maximum Force 0.044730 0.000450 NO RMS Force 0.010727 0.000300 NO Maximum Displacement 0.346603 0.001800 NO RMS Displacement 0.106608 0.001200 NO Predicted change in Energy=-2.225246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833454 1.280695 -4.154872 2 1 0 -2.733441 1.557882 -4.670461 3 1 0 -1.162389 0.626249 -4.681381 4 6 0 -1.557916 1.720605 -2.942625 5 6 0 -0.300660 1.388443 -2.161842 6 1 0 -2.237175 2.390911 -2.447640 7 6 0 -0.514253 0.797548 -0.782594 8 1 0 0.351377 0.753575 -2.751897 9 1 0 0.227312 2.329080 -2.012883 10 6 0 -0.786833 -1.050623 -0.592965 11 1 0 0.005585 1.253013 0.046864 12 1 0 -1.459357 0.620771 -0.326666 13 1 0 0.226900 -0.662906 -0.289974 14 6 0 -1.447148 -1.412963 -1.674780 15 1 0 -1.797039 -0.768371 -2.452409 16 1 0 -1.778005 -2.440657 -1.733697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073611 0.000000 3 H 1.075100 1.826545 0.000000 4 C 1.318706 2.096129 2.092207 0.000000 5 C 2.516592 3.498615 2.769764 1.516788 0.000000 6 H 2.076105 2.425109 3.042827 1.075041 2.199253 7 C 3.653216 4.540751 3.956004 2.570409 1.515620 8 H 2.649468 3.720739 2.455729 2.148703 1.084608 9 H 3.151823 4.052595 3.457135 2.102784 1.088918 10 C 4.383793 5.217236 4.434871 3.714185 2.940541 11 H 4.586656 5.463366 4.910529 3.405909 2.233945 12 H 3.902642 4.622773 4.364833 2.839470 2.302124 13 H 4.791668 5.734474 4.782939 3.987888 2.826702 14 C 3.681832 4.410734 3.644053 3.382151 3.065866 15 H 2.664278 3.347843 2.704822 2.548037 2.641103 16 H 4.440002 5.052302 4.298108 4.338899 4.126483 6 7 8 9 10 6 H 0.000000 7 C 2.877438 0.000000 8 H 3.077993 2.151605 0.000000 9 H 2.503305 2.099791 1.744635 0.000000 10 C 4.169828 1.877763 3.035068 3.803558 0.000000 11 H 3.542222 1.079666 2.863926 2.334447 2.518739 12 H 2.870005 1.064116 3.029545 2.933685 1.821197 13 H 4.478056 1.710236 2.843059 3.452593 1.126846 14 C 3.961176 2.559814 3.014757 4.113516 1.318191 15 H 3.189797 2.624104 2.649850 3.726309 2.134880 16 H 4.905568 3.603836 3.971664 5.181663 2.053262 11 12 13 14 15 11 H 0.000000 12 H 1.638691 0.000000 13 H 1.957852 2.119583 0.000000 14 C 3.490260 2.440007 2.298415 0.000000 15 H 3.685351 2.561743 2.963710 1.068939 0.000000 16 H 4.471553 3.384319 3.043744 1.081246 1.820288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219808 0.806918 0.076914 2 1 0 -2.959124 1.296072 -0.528711 3 1 0 -2.065314 1.209289 1.061835 4 6 0 -1.538337 -0.235447 -0.356743 5 6 0 -0.495230 -0.988090 0.447061 6 1 0 -1.728072 -0.629998 -1.338599 7 6 0 0.868016 -1.125484 -0.200851 8 1 0 -0.404411 -0.559746 1.439355 9 1 0 -0.875999 -2.000169 0.575332 10 6 0 2.128012 0.255193 -0.021587 11 1 0 1.301922 -2.112495 -0.257546 12 1 0 1.133743 -0.757196 -1.163190 13 1 0 2.309237 -0.668199 0.598322 14 6 0 1.418633 1.365913 0.005091 15 1 0 0.359367 1.447353 -0.113031 16 1 0 1.960937 2.301071 0.026921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5355299 2.3027316 1.7615102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2972577914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.490144146 A.U. after 14 cycles Convg = 0.8112D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635921 0.001621856 0.001261787 2 1 0.000569768 0.000663153 0.000182971 3 1 -0.000658352 -0.000468956 -0.000122946 4 6 0.000114133 -0.002933917 -0.000680254 5 6 -0.003304687 0.010426879 0.001333420 6 1 -0.001144591 -0.000713961 0.001181619 7 6 -0.025721647 -0.023724400 0.018101815 8 1 -0.000976018 -0.002495689 -0.000550270 9 1 0.002114349 -0.000830655 -0.002027964 10 6 0.074971918 0.054464162 -0.042596099 11 1 0.019450952 -0.004739249 -0.006018462 12 1 -0.032211541 0.040188384 -0.009722428 13 1 -0.023262112 -0.046015136 0.024023336 14 6 -0.011395672 -0.029963232 0.017429329 15 1 -0.002079863 0.003366269 0.003164599 16 1 0.001897443 0.001154493 -0.004960451 ------------------------------------------------------------------- Cartesian Forces: Max 0.074971918 RMS 0.020371065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047323958 RMS 0.010713654 Search for a local minimum. Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.18D-02 DEPred=-2.23D-02 R= 1.43D+00 SS= 1.41D+00 RLast= 5.32D-01 DXNew= 3.2876D+00 1.5964D+00 Trust test= 1.43D+00 RLast= 5.32D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00539 0.00688 0.01747 0.03194 Eigenvalues --- 0.03195 0.03241 0.03382 0.03514 0.04175 Eigenvalues --- 0.04664 0.04937 0.07454 0.09587 0.10015 Eigenvalues --- 0.12558 0.13062 0.14922 0.15996 0.16000 Eigenvalues --- 0.16005 0.16023 0.16233 0.19220 0.19976 Eigenvalues --- 0.22124 0.25848 0.27465 0.31164 0.32239 Eigenvalues --- 0.35203 0.35565 0.36258 0.36380 0.36677 Eigenvalues --- 0.36797 0.36812 0.37736 0.61708 0.62818 Eigenvalues --- 0.92587 1.00005 RFO step: Lambda=-4.70979556D-02 EMin= 2.55745549D-03 Quartic linear search produced a step of 1.08246. Iteration 1 RMS(Cart)= 0.10873109 RMS(Int)= 0.05118490 Iteration 2 RMS(Cart)= 0.04260893 RMS(Int)= 0.02214368 Iteration 3 RMS(Cart)= 0.01335309 RMS(Int)= 0.01909203 Iteration 4 RMS(Cart)= 0.00153029 RMS(Int)= 0.01905516 Iteration 5 RMS(Cart)= 0.00011207 RMS(Int)= 0.01905503 Iteration 6 RMS(Cart)= 0.00001460 RMS(Int)= 0.01905502 Iteration 7 RMS(Cart)= 0.00000138 RMS(Int)= 0.01905502 Iteration 8 RMS(Cart)= 0.00000014 RMS(Int)= 0.01905502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02883 -0.00039 -0.00055 -0.00137 -0.00192 2.02691 R2 2.03164 -0.00007 -0.00043 -0.00075 -0.00118 2.03047 R3 2.49199 -0.00214 0.00028 -0.00321 -0.00293 2.48906 R4 2.86631 -0.00177 0.02679 0.01591 0.04270 2.90902 R5 2.03153 0.00082 -0.00213 0.00015 -0.00197 2.02956 R6 2.86411 0.00130 -0.00916 -0.00231 -0.01147 2.85264 R7 2.04961 0.00117 0.00474 0.00656 0.01130 2.06091 R8 2.05776 0.00003 -0.00372 -0.00304 -0.00676 2.05099 R9 3.54846 -0.02178 -0.07233 -0.11487 -0.15048 3.39798 R10 2.04027 0.00274 0.03163 0.03155 0.06318 2.10346 R11 2.01089 0.00465 -0.13648 -0.10648 -0.22639 1.78450 R12 3.23188 0.01104 0.11665 0.12285 0.19580 3.42768 R13 3.44156 0.03392 0.19265 0.19040 0.35470 3.79627 R14 2.12943 -0.03553 -0.14827 -0.21360 -0.30538 1.82405 R15 2.49102 -0.00004 -0.00037 0.00147 0.00109 2.49211 R16 2.02000 0.00041 -0.03435 -0.02777 -0.06212 1.95788 R17 2.04326 -0.00141 0.00540 0.00055 0.00595 2.04920 A1 2.03222 -0.00011 -0.00021 -0.00056 -0.00077 2.03145 A2 2.12998 -0.00083 0.00197 -0.00257 -0.00061 2.12938 A3 2.12098 0.00094 -0.00175 0.00313 0.00138 2.12236 A4 2.18138 0.00061 0.02405 0.01791 0.04184 2.22322 A5 2.09352 -0.00011 -0.01520 -0.00925 -0.02457 2.06895 A6 2.00784 -0.00051 -0.00933 -0.00793 -0.01738 1.99046 A7 2.02307 -0.00233 0.09597 0.04374 0.14026 2.16333 A8 1.92458 0.00078 -0.00202 -0.02706 -0.02832 1.89626 A9 1.85787 0.00050 -0.05300 -0.00870 -0.06285 1.79502 A10 1.93007 0.00003 -0.03133 -0.03756 -0.06964 1.86042 A11 1.85524 0.00176 -0.01714 0.01284 -0.00290 1.85234 A12 1.86353 -0.00057 0.00028 0.01888 0.01679 1.88032 A13 2.08988 -0.00940 -0.02261 -0.05788 -0.04204 2.04784 A14 2.05647 -0.00186 -0.03024 -0.02230 -0.05873 1.99774 A15 2.18933 -0.02587 0.04842 -0.11114 -0.08191 2.10742 A16 2.13410 0.01890 0.07495 0.13735 0.18221 2.31631 A17 1.99053 0.00324 0.02995 0.01656 -0.01351 1.97702 A18 1.74015 0.01874 -0.09816 0.09162 -0.01574 1.72441 A19 1.50104 -0.01080 -0.02074 -0.08952 -0.05991 1.44113 A20 1.69070 0.00727 0.00184 0.00475 0.01105 1.70175 A21 1.83421 0.00652 -0.01541 0.03350 -0.02786 1.80636 A22 1.54791 0.00740 -0.03309 -0.00081 -0.06446 1.48346 A23 1.75920 -0.00725 -0.00251 -0.00676 -0.04516 1.71404 A24 2.44322 0.04732 0.22871 0.31292 0.53897 2.98219 A25 2.20836 -0.00721 -0.02627 -0.04538 -0.07179 2.13657 A26 2.04796 0.00757 0.03685 0.05408 0.09079 2.13875 A27 2.01901 -0.00036 -0.01389 -0.00698 -0.02101 1.99799 D1 -3.12572 0.00078 0.01331 -0.00546 0.00781 -3.11791 D2 -0.01789 0.00045 -0.01829 0.02204 0.00379 -0.01410 D3 0.01102 0.00071 0.01399 -0.00459 0.00936 0.02038 D4 3.11886 0.00038 -0.01761 0.02291 0.00534 3.12419 D5 -2.18798 -0.00020 -0.07533 0.08959 0.01196 -2.17602 D6 0.02150 -0.00138 -0.04499 0.04980 0.00502 0.02651 D7 2.03654 -0.00139 -0.07607 0.05367 -0.02040 2.01615 D8 0.98590 0.00011 -0.04509 0.06335 0.01602 1.00192 D9 -3.08781 -0.00107 -0.01474 0.02356 0.00908 -3.07874 D10 -1.07277 -0.00108 -0.04583 0.02743 -0.01634 -1.08910 D11 1.48157 0.00982 0.13460 -0.00487 0.16030 1.64187 D12 -2.24759 -0.00364 0.10001 -0.11478 -0.01364 -2.26123 D13 -0.02125 -0.00512 -0.05440 -0.12056 -0.18419 -0.20544 D14 2.22228 -0.00058 0.09749 -0.07047 0.00022 2.22251 D15 -0.72515 0.01064 0.08721 0.02958 0.14918 -0.57597 D16 1.82888 -0.00283 0.05262 -0.08032 -0.02476 1.80412 D17 -2.22796 -0.00431 -0.10180 -0.08611 -0.19531 -2.42327 D18 0.01557 0.00024 0.05009 -0.03601 -0.01090 0.00467 D19 -2.74150 0.01032 0.11347 0.01906 0.16452 -2.57698 D20 -0.18747 -0.00315 0.07888 -0.09085 -0.00942 -0.19689 D21 2.03887 -0.00463 -0.07554 -0.09663 -0.17997 1.85890 D22 -2.00079 -0.00008 0.07635 -0.04654 0.00445 -1.99634 D23 -0.58645 -0.00572 -0.11912 -0.02459 -0.14935 -0.73580 D24 3.12182 0.00869 -0.06890 0.09260 0.03682 -3.12455 D25 -0.05957 0.00608 0.00937 0.05634 0.07897 0.01940 D26 -3.06028 0.00594 0.04301 0.04073 0.09697 -2.96331 D27 0.53410 0.00545 -0.03623 0.01788 -0.02519 0.50891 D28 -2.46662 0.00532 -0.00259 0.00226 -0.00718 -2.47380 D29 -1.22876 -0.01757 -0.07007 -0.10562 -0.18209 -1.41085 D30 2.05370 -0.01771 -0.03643 -0.12124 -0.16408 1.88962 Item Value Threshold Converged? Maximum Force 0.047324 0.000450 NO RMS Force 0.010714 0.000300 NO Maximum Displacement 0.543609 0.001800 NO RMS Displacement 0.140478 0.001200 NO Predicted change in Energy=-6.691436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867233 1.360848 -4.244850 2 1 0 -2.714305 1.732791 -4.787613 3 1 0 -1.245515 0.650493 -4.758038 4 6 0 -1.597737 1.753552 -3.016822 5 6 0 -0.407847 1.325884 -2.138773 6 1 0 -2.243223 2.478024 -2.556434 7 6 0 -0.549593 0.727509 -0.760150 8 1 0 0.220553 0.642984 -2.711612 9 1 0 0.142515 2.252455 -2.010211 10 6 0 -0.567307 -1.066281 -0.636513 11 1 0 0.075195 1.216071 0.020838 12 1 0 -1.379975 0.741785 -0.310713 13 1 0 0.103919 -0.785317 -0.002308 14 6 0 -1.330981 -1.436834 -1.645793 15 1 0 -1.751624 -0.755575 -2.303346 16 1 0 -1.683340 -2.455137 -1.767486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072597 0.000000 3 H 1.074476 1.824716 0.000000 4 C 1.317155 2.093527 2.091084 0.000000 5 C 2.562535 3.535770 2.831675 1.539385 0.000000 6 H 2.059175 2.399052 3.030239 1.073997 2.206915 7 C 3.778945 4.681563 4.058737 2.691456 1.509552 8 H 2.687935 3.756440 2.517393 2.152369 1.090588 9 H 3.134910 4.018138 3.470369 2.071388 1.085339 10 C 4.538817 5.447572 4.515999 3.831333 2.829252 11 H 4.689358 5.582966 4.990171 3.509268 2.215696 12 H 4.012243 4.775475 4.450293 2.897260 2.151280 13 H 5.146905 6.097737 5.147765 4.292876 3.046893 14 C 3.856123 4.672381 3.748374 3.482735 2.954288 15 H 2.874378 3.645586 2.873793 2.613129 2.483000 16 H 4.553338 5.265244 4.333593 4.391039 4.007600 6 7 8 9 10 6 H 0.000000 7 C 3.026438 0.000000 8 H 3.075979 2.099637 0.000000 9 H 2.457842 2.089766 1.757398 0.000000 10 C 4.365420 1.798133 2.801491 3.661270 0.000000 11 H 3.689163 1.113102 2.795683 2.281180 2.460498 12 H 2.966983 0.944316 2.887173 2.736492 2.008899 13 H 4.762566 1.813848 3.064960 3.641596 0.965246 14 C 4.121598 2.465626 2.805151 3.989341 1.318770 15 H 3.280531 2.454765 2.451965 3.566782 2.068207 16 H 5.027125 3.525528 3.756932 5.055104 2.110344 11 12 13 14 15 11 H 0.000000 12 H 1.566012 0.000000 13 H 2.001729 2.151533 0.000000 14 C 3.434079 2.555625 2.276940 0.000000 15 H 3.553377 2.520078 2.956129 1.036065 0.000000 16 H 4.446158 3.526262 3.016363 1.084392 1.783345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362544 0.732711 0.084976 2 1 0 -3.205000 1.076680 -0.482842 3 1 0 -2.153680 1.260694 0.997176 4 6 0 -1.623357 -0.283836 -0.308893 5 6 0 -0.412362 -0.895902 0.418136 6 1 0 -1.886176 -0.786503 -1.220881 7 6 0 0.952241 -1.058277 -0.206557 8 1 0 -0.263377 -0.362316 1.357536 9 1 0 -0.755498 -1.897345 0.657572 10 6 0 2.150748 0.252117 0.075808 11 1 0 1.385358 -2.078999 -0.108928 12 1 0 1.075734 -0.937100 -1.134887 13 1 0 2.614213 -0.558392 0.320708 14 6 0 1.440243 1.354342 -0.063605 15 1 0 0.424898 1.338358 -0.269153 16 1 0 1.893718 2.337996 -0.115488 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0390450 2.1457492 1.6945747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4986577415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.527488861 A.U. after 14 cycles Convg = 0.5712D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007304092 -0.003895694 0.001929534 2 1 0.000595672 0.001776409 0.000079338 3 1 -0.000480668 -0.001092430 -0.000449214 4 6 -0.006189775 -0.008358029 0.019937832 5 6 0.013696671 0.010771360 -0.026412705 6 1 -0.002276967 0.001262254 0.002048506 7 6 0.090070173 -0.024526356 -0.026467840 8 1 -0.000676021 0.006101504 -0.001631074 9 1 0.006974818 -0.000208552 -0.002145058 10 6 -0.060282408 0.093950605 -0.120660898 11 1 0.011564553 -0.014640374 -0.021642745 12 1 -0.145806228 0.024511140 0.051945049 13 1 0.078799436 -0.045331816 0.096166180 14 6 0.009173751 -0.062470262 0.046553962 15 1 -0.010615120 0.020511041 -0.016665434 16 1 0.008148021 0.001639201 -0.002585433 ------------------------------------------------------------------- Cartesian Forces: Max 0.145806228 RMS 0.042829978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.127059154 RMS 0.021613865 Search for a local minimum. Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.73D-02 DEPred=-6.69D-02 R= 5.58D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.2876D+00 3.0240D+00 Trust test= 5.58D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00677 0.01690 0.02165 0.02976 Eigenvalues --- 0.03193 0.03198 0.03247 0.03374 0.03871 Eigenvalues --- 0.04477 0.04610 0.05951 0.07807 0.09815 Eigenvalues --- 0.10769 0.13728 0.13877 0.15350 0.15997 Eigenvalues --- 0.16001 0.16005 0.16030 0.16338 0.21136 Eigenvalues --- 0.22206 0.27013 0.28415 0.32217 0.34939 Eigenvalues --- 0.35219 0.35562 0.36260 0.36366 0.36677 Eigenvalues --- 0.36798 0.36807 0.39463 0.62037 0.62801 Eigenvalues --- 0.83429 1.15423 RFO step: Lambda=-3.94368750D-02 EMin= 2.73284154D-03 Quartic linear search produced a step of -0.14914. Iteration 1 RMS(Cart)= 0.07223540 RMS(Int)= 0.01110750 Iteration 2 RMS(Cart)= 0.00787782 RMS(Int)= 0.00304805 Iteration 3 RMS(Cart)= 0.00336934 RMS(Int)= 0.00255376 Iteration 4 RMS(Cart)= 0.00005088 RMS(Int)= 0.00255305 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00255305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02691 0.00011 0.00029 -0.00061 -0.00033 2.02659 R2 2.03047 0.00066 0.00018 -0.00031 -0.00013 2.03034 R3 2.48906 -0.00201 0.00044 -0.00323 -0.00279 2.48627 R4 2.90902 -0.01548 -0.00637 0.00890 0.00253 2.91154 R5 2.02956 0.00310 0.00029 0.00209 0.00239 2.03195 R6 2.85264 0.01037 0.00171 0.03419 0.03590 2.88854 R7 2.06091 -0.00335 -0.00169 0.00180 0.00011 2.06102 R8 2.05099 0.00310 0.00101 -0.00085 0.00016 2.05115 R9 3.39798 -0.03351 0.02244 0.01159 0.02455 3.42252 R10 2.10346 -0.01512 -0.00942 0.00609 -0.00333 2.10013 R11 1.78450 0.12706 0.03376 0.08894 0.12037 1.90487 R12 3.42768 0.00838 -0.02920 0.12052 0.09944 3.52712 R13 3.79627 0.03731 -0.05290 0.18930 0.14137 3.93763 R14 1.82405 0.08396 0.04554 0.07965 0.11937 1.94342 R15 2.49211 -0.01345 -0.00016 0.00578 0.00562 2.49774 R16 1.95788 0.02837 0.00926 -0.00371 0.00556 1.96344 R17 2.04920 -0.00390 -0.00089 -0.00362 -0.00451 2.04470 A1 2.03145 0.00023 0.00011 -0.00111 -0.00100 2.03044 A2 2.12938 -0.00164 0.00009 -0.00439 -0.00430 2.12508 A3 2.12236 0.00141 -0.00021 0.00548 0.00527 2.12763 A4 2.22322 -0.01089 -0.00624 0.01206 0.00574 2.22896 A5 2.06895 0.00582 0.00366 -0.00831 -0.00473 2.06423 A6 1.99046 0.00505 0.00259 -0.00447 -0.00196 1.98851 A7 2.16333 -0.03538 -0.02092 0.02451 0.00340 2.16673 A8 1.89626 0.00834 0.00422 0.00088 0.00473 1.90098 A9 1.79502 0.01229 0.00937 -0.02190 -0.01229 1.78273 A10 1.86042 0.01475 0.01039 0.00515 0.01536 1.87579 A11 1.85234 0.00865 0.00043 -0.00200 -0.00162 1.85072 A12 1.88032 -0.00731 -0.00250 -0.01274 -0.01499 1.86534 A13 2.04784 -0.01431 0.00627 0.03461 0.03757 2.08541 A14 1.99774 -0.00432 0.00876 -0.07215 -0.06104 1.93670 A15 2.10742 -0.01205 0.01222 -0.05678 -0.04394 2.06348 A16 2.31631 0.01603 -0.02717 0.12293 0.09941 2.41572 A17 1.97702 0.01388 0.00201 -0.03016 -0.02457 1.95246 A18 1.72441 0.01706 0.00235 0.07296 0.07686 1.80127 A19 1.44113 -0.01651 0.00893 -0.06362 -0.05387 1.38726 A20 1.70175 0.00081 -0.00165 -0.01085 -0.01613 1.68562 A21 1.80636 -0.00452 0.00415 -0.02233 -0.00898 1.79738 A22 1.48346 0.00843 0.00961 -0.03386 -0.02220 1.46125 A23 1.71404 -0.01767 0.00673 -0.03284 -0.02000 1.69404 A24 2.98219 0.03659 -0.08038 0.20412 0.12182 3.10401 A25 2.13657 -0.00216 0.01071 -0.01285 -0.00223 2.13434 A26 2.13875 -0.00004 -0.01354 0.01971 0.00609 2.14484 A27 1.99799 0.00268 0.00313 -0.00402 -0.00098 1.99702 D1 -3.11791 0.00170 -0.00117 0.01781 0.01663 -3.10128 D2 -0.01410 0.00111 -0.00056 -0.00763 -0.00818 -0.02229 D3 0.02038 0.00109 -0.00140 0.01237 0.01096 0.03134 D4 3.12419 0.00050 -0.00080 -0.01307 -0.01385 3.11034 D5 -2.17602 -0.00029 -0.00178 -0.05347 -0.05506 -2.23108 D6 0.02651 -0.00120 -0.00075 -0.02242 -0.02317 0.00334 D7 2.01615 -0.00033 0.00304 -0.04677 -0.04394 1.97221 D8 1.00192 0.00024 -0.00239 -0.02891 -0.03109 0.97082 D9 -3.07874 -0.00067 -0.00135 0.00214 0.00080 -3.07794 D10 -1.08910 0.00020 0.00244 -0.02220 -0.01997 -1.10907 D11 1.64187 -0.00887 -0.02391 0.08769 0.06073 1.70260 D12 -2.26123 -0.00851 0.00203 -0.00886 -0.00779 -2.26902 D13 -0.20544 0.00193 0.02747 -0.01748 0.01170 -0.19374 D14 2.22251 0.01024 -0.00003 0.08019 0.08315 2.30566 D15 -0.57597 -0.00590 -0.02225 0.05926 0.03367 -0.54230 D16 1.80412 -0.00553 0.00369 -0.03729 -0.03485 1.76927 D17 -2.42327 0.00491 0.02913 -0.04592 -0.01537 -2.43864 D18 0.00467 0.01322 0.00163 0.05176 0.05609 0.06076 D19 -2.57698 -0.00827 -0.02454 0.07234 0.04453 -2.53245 D20 -0.19689 -0.00791 0.00140 -0.02421 -0.02399 -0.22088 D21 1.85890 0.00254 0.02684 -0.03283 -0.00451 1.85439 D22 -1.99634 0.01085 -0.00066 0.06484 0.06695 -1.92939 D23 -0.73580 0.00143 0.02227 -0.02571 -0.00409 -0.73989 D24 -3.12455 0.00851 -0.00549 0.08778 0.07990 -3.04465 D25 0.01940 -0.01137 -0.01178 0.03940 0.02717 0.04657 D26 -2.96331 -0.01547 -0.01446 0.01707 0.00215 -2.96116 D27 0.50891 0.01906 0.00376 0.03599 0.03994 0.54885 D28 -2.47380 0.01497 0.00107 0.01366 0.01492 -2.45888 D29 -1.41085 -0.00833 0.02716 -0.00978 0.01765 -1.39320 D30 1.88962 -0.01242 0.02447 -0.03211 -0.00737 1.88225 Item Value Threshold Converged? Maximum Force 0.127059 0.000450 NO RMS Force 0.021614 0.000300 NO Maximum Displacement 0.330322 0.001800 NO RMS Displacement 0.083106 0.001200 NO Predicted change in Energy=-2.391555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876832 1.447346 -4.282962 2 1 0 -2.715173 1.861588 -4.808013 3 1 0 -1.265620 0.754791 -4.831724 4 6 0 -1.607267 1.777740 -3.038302 5 6 0 -0.420718 1.308738 -2.174609 6 1 0 -2.241152 2.498769 -2.554057 7 6 0 -0.562556 0.701396 -0.779088 8 1 0 0.200595 0.633450 -2.764072 9 1 0 0.144992 2.226155 -2.046316 10 6 0 -0.543633 -1.099129 -0.584363 11 1 0 0.116310 1.203075 -0.056223 12 1 0 -1.461201 0.753670 -0.325442 13 1 0 0.071884 -0.773631 0.172491 14 6 0 -1.296303 -1.514302 -1.588419 15 1 0 -1.703848 -0.859279 -2.284397 16 1 0 -1.635977 -2.537122 -1.684328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072423 0.000000 3 H 1.074407 1.823942 0.000000 4 C 1.315676 2.089584 2.092727 0.000000 5 C 2.566054 3.536239 2.842706 1.540723 0.000000 6 H 2.056047 2.389772 3.029997 1.075261 2.207744 7 C 3.815875 4.712966 4.113515 2.711824 1.528549 8 H 2.699103 3.766659 2.537656 2.157073 1.090646 9 H 3.113985 3.992546 3.451556 2.062892 1.085422 10 C 4.684184 5.596485 4.690240 3.928041 2.888219 11 H 4.679487 5.570497 4.991602 3.491955 2.187949 12 H 4.039295 4.784702 4.510524 2.903389 2.193199 13 H 5.346147 6.286293 5.400662 4.431505 3.176129 14 C 4.045854 4.876024 3.958377 3.610596 3.013275 15 H 3.056911 3.846366 3.047317 2.744371 2.521661 16 H 4.763076 5.501884 4.569459 4.522401 4.062988 6 7 8 9 10 6 H 0.000000 7 C 3.032944 0.000000 8 H 3.079878 2.127717 0.000000 9 H 2.454751 2.105085 1.747848 0.000000 10 C 4.439159 1.811122 2.882158 3.697164 0.000000 11 H 3.670916 1.111339 2.768396 2.237852 2.452468 12 H 2.936055 1.008013 2.953461 2.776594 2.083707 13 H 4.846937 1.866472 3.258810 3.731911 1.028415 14 C 4.234376 2.470368 2.869792 4.034603 1.321745 15 H 3.411436 2.450349 2.466827 3.604830 2.072135 16 H 5.146150 3.529829 3.819866 5.098205 2.114465 11 12 13 14 15 11 H 0.000000 12 H 1.662223 0.000000 13 H 1.990390 2.220571 0.000000 14 C 3.424506 2.601154 2.349752 0.000000 15 H 3.539921 2.549115 3.032632 1.039006 0.000000 16 H 4.439630 3.564608 3.078062 1.082006 1.783213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434509 0.738859 0.073209 2 1 0 -3.281786 1.053716 -0.503920 3 1 0 -2.253548 1.275701 0.986119 4 6 0 -1.665648 -0.256867 -0.312002 5 6 0 -0.452337 -0.851600 0.428264 6 1 0 -1.917490 -0.772484 -1.221342 7 6 0 0.926012 -1.047659 -0.202750 8 1 0 -0.309883 -0.311248 1.364873 9 1 0 -0.807220 -1.843979 0.687846 10 6 0 2.217578 0.191442 0.074107 11 1 0 1.299128 -2.080162 -0.030135 12 1 0 1.014001 -0.934822 -1.200555 13 1 0 2.712651 -0.699637 0.210193 14 6 0 1.565331 1.333900 -0.053847 15 1 0 0.541195 1.372185 -0.224767 16 1 0 2.064395 2.292283 -0.110188 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2060245 2.0095995 1.6220966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9123626565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.557367447 A.U. after 12 cycles Convg = 0.8428D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006811034 -0.005011221 0.000193968 2 1 0.000422461 0.001559885 -0.000095663 3 1 -0.000492792 -0.001366537 -0.000113481 4 6 -0.005624207 -0.007875085 0.021923862 5 6 0.012041483 0.006345433 -0.024212168 6 1 -0.001998757 0.000059743 0.002276400 7 6 0.032983426 -0.023278779 -0.000669482 8 1 -0.001904715 0.003971098 -0.000349255 9 1 0.006682294 -0.000531403 -0.000032336 10 6 -0.019561513 0.118470573 -0.078070088 11 1 0.000904018 -0.014497610 -0.015288458 12 1 -0.066125698 0.022035608 0.018728368 13 1 0.024391255 -0.059624447 0.046619651 14 6 0.012353364 -0.059184263 0.047699653 15 1 -0.007607574 0.018564103 -0.017148842 16 1 0.006725922 0.000362902 -0.001462132 ------------------------------------------------------------------- Cartesian Forces: Max 0.118470573 RMS 0.029682568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054777644 RMS 0.012144170 Search for a local minimum. Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.99D-02 DEPred=-2.39D-02 R= 1.25D+00 SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D+00 1.1396D+00 Trust test= 1.25D+00 RLast= 3.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00679 0.01701 0.02256 0.02886 Eigenvalues --- 0.03025 0.03195 0.03198 0.03296 0.03551 Eigenvalues --- 0.04277 0.04594 0.05416 0.07295 0.09913 Eigenvalues --- 0.10842 0.13769 0.14218 0.15961 0.15988 Eigenvalues --- 0.16003 0.16014 0.16038 0.16304 0.21579 Eigenvalues --- 0.22242 0.27017 0.29794 0.32370 0.34661 Eigenvalues --- 0.35204 0.35563 0.36273 0.36372 0.36677 Eigenvalues --- 0.36797 0.36803 0.48088 0.59440 0.62836 Eigenvalues --- 0.66135 0.87783 RFO step: Lambda=-3.35153395D-02 EMin= 2.75174457D-03 Quartic linear search produced a step of 1.03300. Iteration 1 RMS(Cart)= 0.01481890 RMS(Int)= 0.09017583 Iteration 2 RMS(Cart)= 0.00030486 RMS(Int)= 0.09000699 Iteration 3 RMS(Cart)= 0.00030027 RMS(Int)= 0.08984072 Iteration 4 RMS(Cart)= 0.00029578 RMS(Int)= 0.08967698 Iteration 5 RMS(Cart)= 0.00029139 RMS(Int)= 0.08951571 Iteration 6 RMS(Cart)= 0.00028708 RMS(Int)= 0.08935685 Iteration 7 RMS(Cart)= 0.00028286 RMS(Int)= 0.08920037 Iteration 8 RMS(Cart)= 0.00027855 RMS(Int)= 0.08904629 Iteration 9 RMS(Cart)= 0.00027371 RMS(Int)= 0.08889491 Iteration 10 RMS(Cart)= 0.00026898 RMS(Int)= 0.08874617 Iteration 11 RMS(Cart)= 0.00026436 RMS(Int)= 0.08859999 Iteration 12 RMS(Cart)= 0.00025983 RMS(Int)= 0.08845633 Iteration 13 RMS(Cart)= 0.00025541 RMS(Int)= 0.08831513 Iteration 14 RMS(Cart)= 0.00025108 RMS(Int)= 0.08817633 Iteration 15 RMS(Cart)= 0.00024685 RMS(Int)= 0.08803989 Iteration 16 RMS(Cart)= 0.00024270 RMS(Int)= 0.08790574 Iteration 17 RMS(Cart)= 0.00023865 RMS(Int)= 0.08777384 Iteration 18 RMS(Cart)= 0.00023468 RMS(Int)= 0.08764413 Iteration 19 RMS(Cart)= 0.00023080 RMS(Int)= 0.08751658 Iteration 20 RMS(Cart)= 0.00022699 RMS(Int)= 0.08739113 Iteration 21 RMS(Cart)= 0.00022327 RMS(Int)= 0.08726774 Iteration 22 RMS(Cart)= 0.00021962 RMS(Int)= 0.08714635 Iteration 23 RMS(Cart)= 0.00021605 RMS(Int)= 0.08702693 Iteration 24 RMS(Cart)= 0.00021255 RMS(Int)= 0.08690943 Iteration 25 RMS(Cart)= 0.00020912 RMS(Int)= 0.08679380 Iteration 26 RMS(Cart)= 0.00020575 RMS(Int)= 0.08667999 Iteration 27 RMS(Cart)= 0.00020246 RMS(Int)= 0.08656794 Iteration 28 RMS(Cart)= 0.00019923 RMS(Int)= 0.08645759 Iteration 29 RMS(Cart)= 0.00019604 RMS(Int)= 0.08634884 Iteration 30 RMS(Cart)= 0.00019307 RMS(Int)= 0.08624139 Iteration 31 RMS(Cart)= 0.00018993 RMS(Int)= 0.08613456 Iteration 32 RMS(Cart)= 0.00018686 RMS(Int)= 0.51102464 Iteration 33 RMS(Cart)= 0.00984951 RMS(Int)= 0.08184455 New curvilinear step failed, DQL= 4.43D+00 SP=-1.09D-03. Iteration 1 RMS(Cart)= 0.01428309 RMS(Int)= 0.08460949 Iteration 2 RMS(Cart)= 0.00026337 RMS(Int)= 0.08446286 Iteration 3 RMS(Cart)= 0.00025762 RMS(Int)= 0.08431942 Iteration 4 RMS(Cart)= 0.00025201 RMS(Int)= 0.08417910 Iteration 5 RMS(Cart)= 0.00024657 RMS(Int)= 0.08404180 Iteration 6 RMS(Cart)= 0.00024127 RMS(Int)= 0.08390744 Iteration 7 RMS(Cart)= 0.00023611 RMS(Int)= 0.08377594 Iteration 8 RMS(Cart)= 0.00023109 RMS(Int)= 0.08364723 Iteration 9 RMS(Cart)= 0.00022621 RMS(Int)= 0.08352123 Iteration 10 RMS(Cart)= 0.00022144 RMS(Int)= 0.08339788 Iteration 11 RMS(Cart)= 0.00021680 RMS(Int)= 0.08327710 Iteration 12 RMS(Cart)= 0.00021228 RMS(Int)= 0.08315883 Iteration 13 RMS(Cart)= 0.00020788 RMS(Int)= 0.08304301 Iteration 14 RMS(Cart)= 0.00020359 RMS(Int)= 0.08292958 Iteration 15 RMS(Cart)= 0.00019940 RMS(Int)= 0.08281847 Iteration 16 RMS(Cart)= 0.00019532 RMS(Int)= 0.08270962 Iteration 17 RMS(Cart)= 0.00019134 RMS(Int)= 0.08260299 Iteration 18 RMS(Cart)= 0.00018745 RMS(Int)= 0.08249852 Iteration 19 RMS(Cart)= 0.00018366 RMS(Int)= 0.08239615 Iteration 20 RMS(Cart)= 0.00017997 RMS(Int)= 0.08229583 Iteration 21 RMS(Cart)= 0.00017636 RMS(Int)= 0.08219752 Iteration 22 RMS(Cart)= 0.00017284 RMS(Int)= 0.08210116 Iteration 23 RMS(Cart)= 0.00016940 RMS(Int)= 0.08200672 Iteration 24 RMS(Cart)= 0.00016605 RMS(Int)= 0.08191413 Iteration 25 RMS(Cart)= 0.00016277 RMS(Int)= 0.08182337 Iteration 26 RMS(Cart)= 0.00015957 RMS(Int)= 0.08173438 Iteration 27 RMS(Cart)= 0.00015644 RMS(Int)= 0.08164713 Iteration 28 RMS(Cart)= 0.00015339 RMS(Int)= 0.08156158 Iteration 29 RMS(Cart)= 0.00015040 RMS(Int)= 0.08147768 Iteration 30 RMS(Cart)= 0.00014749 RMS(Int)= 0.08139540 Iteration 31 RMS(Cart)= 0.00014464 RMS(Int)= 0.08131471 Iteration 32 RMS(Cart)= 0.00014185 RMS(Int)= 0.08123555 Iteration 33 RMS(Cart)= 0.00013913 RMS(Int)= 0.08115791 Iteration 34 RMS(Cart)= 0.00013647 RMS(Int)= 0.08108174 Iteration 35 RMS(Cart)= 0.00013386 RMS(Int)= 0.08100701 Iteration 36 RMS(Cart)= 0.00013132 RMS(Int)= 0.08093368 Iteration 37 RMS(Cart)= 0.00012883 RMS(Int)= 0.08086173 Iteration 38 RMS(Cart)= 0.00012639 RMS(Int)= 0.08079112 Iteration 39 RMS(Cart)= 0.00012401 RMS(Int)= 0.08072181 Iteration 40 RMS(Cart)= 0.00012169 RMS(Int)= 0.08065377 Iteration 41 RMS(Cart)= 0.00011943 RMS(Int)= 0.08058695 Iteration 42 RMS(Cart)= 0.00011720 RMS(Int)= 0.08052130 Iteration 43 RMS(Cart)= 0.00011498 RMS(Int)= 0.08045677 Iteration 44 RMS(Cart)= 0.00011280 RMS(Int)= 0.08039322 Iteration 45 RMS(Cart)= 0.00011074 RMS(Int)= 0.08032973 Iteration 46 RMS(Cart)= 0.00010862 RMS(Int)= 0.51116579 Iteration 47 RMS(Cart)= 0.00902296 RMS(Int)= 0.07639206 New curvilinear step failed, DQL= 4.43D+00 SP=-3.87D-03. Iteration 1 RMS(Cart)= 0.01367278 RMS(Int)= 0.07912680 Iteration 2 RMS(Cart)= 0.00018684 RMS(Int)= 0.07902147 Iteration 3 RMS(Cart)= 0.00018325 RMS(Int)= 0.07891817 Iteration 4 RMS(Cart)= 0.00017976 RMS(Int)= 0.07881683 Iteration 5 RMS(Cart)= 0.00017634 RMS(Int)= 0.07871741 Iteration 6 RMS(Cart)= 0.00017301 RMS(Int)= 0.07861986 Iteration 7 RMS(Cart)= 0.00016975 RMS(Int)= 0.07852415 Iteration 8 RMS(Cart)= 0.00016657 RMS(Int)= 0.07843023 Iteration 9 RMS(Cart)= 0.00016345 RMS(Int)= 0.07833806 Iteration 10 RMS(Cart)= 0.00016041 RMS(Int)= 0.07824760 Iteration 11 RMS(Cart)= 0.00015743 RMS(Int)= 0.07815882 Iteration 12 RMS(Cart)= 0.00015453 RMS(Int)= 0.07807167 Iteration 13 RMS(Cart)= 0.00015168 RMS(Int)= 0.07798612 Iteration 14 RMS(Cart)= 0.00014890 RMS(Int)= 0.07790214 Iteration 15 RMS(Cart)= 0.00014618 RMS(Int)= 0.07781969 Iteration 16 RMS(Cart)= 0.00014351 RMS(Int)= 0.07773874 Iteration 17 RMS(Cart)= 0.00014091 RMS(Int)= 0.07765925 Iteration 18 RMS(Cart)= 0.00013836 RMS(Int)= 0.07758120 Iteration 19 RMS(Cart)= 0.00013587 RMS(Int)= 0.07750455 Iteration 20 RMS(Cart)= 0.00013342 RMS(Int)= 0.07742928 Iteration 21 RMS(Cart)= 0.00013103 RMS(Int)= 0.07735535 Iteration 22 RMS(Cart)= 0.00012869 RMS(Int)= 0.07728274 Iteration 23 RMS(Cart)= 0.00012640 RMS(Int)= 0.07721142 Iteration 24 RMS(Cart)= 0.00012416 RMS(Int)= 0.07714137 Iteration 25 RMS(Cart)= 0.00012196 RMS(Int)= 0.07707255 Iteration 26 RMS(Cart)= 0.00011981 RMS(Int)= 0.07700494 Iteration 27 RMS(Cart)= 0.00011770 RMS(Int)= 0.07693852 Iteration 28 RMS(Cart)= 0.00011564 RMS(Int)= 0.07687326 Iteration 29 RMS(Cart)= 0.00011361 RMS(Int)= 0.07680914 Iteration 30 RMS(Cart)= 0.00011163 RMS(Int)= 0.07674614 Iteration 31 RMS(Cart)= 0.00010969 RMS(Int)= 0.07668423 Iteration 32 RMS(Cart)= 0.00010779 RMS(Int)= 0.07662339 Iteration 33 RMS(Cart)= 0.00010592 RMS(Int)= 0.07656361 Iteration 34 RMS(Cart)= 0.00010409 RMS(Int)= 0.07650485 Iteration 35 RMS(Cart)= 0.00010230 RMS(Int)= 0.07644710 Iteration 36 RMS(Cart)= 0.00010054 RMS(Int)= 0.07639034 Iteration 37 RMS(Cart)= 0.00009882 RMS(Int)= 0.07633456 Iteration 38 RMS(Cart)= 0.00009713 RMS(Int)= 0.07627972 Iteration 39 RMS(Cart)= 0.00009548 RMS(Int)= 0.07622582 Iteration 40 RMS(Cart)= 0.00009385 RMS(Int)= 0.07617283 Iteration 41 RMS(Cart)= 0.00009226 RMS(Int)= 0.07612074 Iteration 42 RMS(Cart)= 0.00009070 RMS(Int)= 0.07606953 Iteration 43 RMS(Cart)= 0.00008917 RMS(Int)= 0.07601918 Iteration 44 RMS(Cart)= 0.00008767 RMS(Int)= 0.07596968 Iteration 45 RMS(Cart)= 0.00008619 RMS(Int)= 0.07592101 Iteration 46 RMS(Cart)= 0.00008474 RMS(Int)= 0.07587315 Iteration 47 RMS(Cart)= 0.00008333 RMS(Int)= 0.07582610 Iteration 48 RMS(Cart)= 0.00008193 RMS(Int)= 0.07577982 Iteration 49 RMS(Cart)= 0.00008057 RMS(Int)= 0.07573432 Iteration 50 RMS(Cart)= 0.00007923 RMS(Int)= 0.07568958 Iteration 51 RMS(Cart)= 0.00007791 RMS(Int)= 0.07564557 Iteration 52 RMS(Cart)= 0.00007662 RMS(Int)= 0.07560230 Iteration 53 RMS(Cart)= 0.00007535 RMS(Int)= 0.07555973 Iteration 54 RMS(Cart)= 0.00007411 RMS(Int)= 0.07551787 Iteration 55 RMS(Cart)= 0.00007289 RMS(Int)= 0.07547670 Iteration 56 RMS(Cart)= 0.00007169 RMS(Int)= 0.07543620 Iteration 57 RMS(Cart)= 0.00007051 RMS(Int)= 0.07539637 Iteration 58 RMS(Cart)= 0.00006935 RMS(Int)= 0.07535718 Iteration 59 RMS(Cart)= 0.00006822 RMS(Int)= 0.07531864 Iteration 60 RMS(Cart)= 0.00006710 RMS(Int)= 0.07528072 Iteration 61 RMS(Cart)= 0.00006601 RMS(Int)= 0.07524342 Iteration 62 RMS(Cart)= 0.00006493 RMS(Int)= 0.07520673 Iteration 63 RMS(Cart)= 0.00006388 RMS(Int)= 0.07517063 Iteration 64 RMS(Cart)= 0.00006284 RMS(Int)= 0.07513511 Iteration 65 RMS(Cart)= 0.00006182 RMS(Int)= 0.07510016 Iteration 66 RMS(Cart)= 0.00006082 RMS(Int)= 0.07506578 Iteration 67 RMS(Cart)= 0.00005984 RMS(Int)= 0.07503195 Iteration 68 RMS(Cart)= 0.00005887 RMS(Int)= 0.07499866 Iteration 69 RMS(Cart)= 0.00005793 RMS(Int)= 0.07496590 Iteration 70 RMS(Cart)= 0.00005699 RMS(Int)= 0.07493367 Iteration 71 RMS(Cart)= 0.00005608 RMS(Int)= 0.07490194 Iteration 72 RMS(Cart)= 0.00005518 RMS(Int)= 0.07487072 Iteration 73 RMS(Cart)= 0.00005429 RMS(Int)= 0.07483999 Iteration 74 RMS(Cart)= 0.00005343 RMS(Int)= 0.07480973 Iteration 75 RMS(Cart)= 0.00005257 RMS(Int)= 0.07477995 Iteration 76 RMS(Cart)= 0.00005173 RMS(Int)= 0.07475061 Iteration 77 RMS(Cart)= 0.00005091 RMS(Int)= 0.07472170 Iteration 78 RMS(Cart)= 0.00005014 RMS(Int)= 0.07469314 Iteration 79 RMS(Cart)= 0.00004930 RMS(Int)= 0.07466478 Iteration 80 RMS(Cart)= 0.00004850 RMS(Int)= 0.51130935 Iteration 81 RMS(Cart)= 0.00821965 RMS(Int)= 0.07108982 New curvilinear step failed, DQL= 4.43D+00 SP=-5.80D-03. Iteration 1 RMS(Cart)= 0.01292974 RMS(Int)= 0.07374766 Iteration 2 RMS(Cart)= 0.00013744 RMS(Int)= 0.07366929 Iteration 3 RMS(Cart)= 0.00013511 RMS(Int)= 0.07359225 Iteration 4 RMS(Cart)= 0.00013284 RMS(Int)= 0.07351649 Iteration 5 RMS(Cart)= 0.00013061 RMS(Int)= 0.07344201 Iteration 6 RMS(Cart)= 0.00012843 RMS(Int)= 0.07336877 Iteration 7 RMS(Cart)= 0.00012629 RMS(Int)= 0.07329674 Iteration 8 RMS(Cart)= 0.00012419 RMS(Int)= 0.07322591 Iteration 9 RMS(Cart)= 0.00012213 RMS(Int)= 0.07315626 Iteration 10 RMS(Cart)= 0.00012012 RMS(Int)= 0.07308774 Iteration 11 RMS(Cart)= 0.00011814 RMS(Int)= 0.07302036 Iteration 12 RMS(Cart)= 0.00011620 RMS(Int)= 0.07295407 Iteration 13 RMS(Cart)= 0.00011430 RMS(Int)= 0.07288887 Iteration 14 RMS(Cart)= 0.00011243 RMS(Int)= 0.07282474 Iteration 15 RMS(Cart)= 0.00011060 RMS(Int)= 0.07276164 Iteration 16 RMS(Cart)= 0.00010881 RMS(Int)= 0.07269956 Iteration 17 RMS(Cart)= 0.00010705 RMS(Int)= 0.07263849 Iteration 18 RMS(Cart)= 0.00010532 RMS(Int)= 0.07257840 Iteration 19 RMS(Cart)= 0.00010363 RMS(Int)= 0.07251928 Iteration 20 RMS(Cart)= 0.00010196 RMS(Int)= 0.07246110 Iteration 21 RMS(Cart)= 0.00010033 RMS(Int)= 0.07240385 Iteration 22 RMS(Cart)= 0.00009873 RMS(Int)= 0.07234752 Iteration 23 RMS(Cart)= 0.00009716 RMS(Int)= 0.07229208 Iteration 24 RMS(Cart)= 0.00009561 RMS(Int)= 0.07223752 Iteration 25 RMS(Cart)= 0.00009410 RMS(Int)= 0.07218382 Iteration 26 RMS(Cart)= 0.00009261 RMS(Int)= 0.07213097 Iteration 27 RMS(Cart)= 0.00009115 RMS(Int)= 0.07207895 Iteration 28 RMS(Cart)= 0.00008972 RMS(Int)= 0.07202775 Iteration 29 RMS(Cart)= 0.00008831 RMS(Int)= 0.07197735 Iteration 30 RMS(Cart)= 0.00008692 RMS(Int)= 0.07192774 Iteration 31 RMS(Cart)= 0.00008557 RMS(Int)= 0.07187890 Iteration 32 RMS(Cart)= 0.00008423 RMS(Int)= 0.07183083 Iteration 33 RMS(Cart)= 0.00008292 RMS(Int)= 0.07178350 Iteration 34 RMS(Cart)= 0.00008163 RMS(Int)= 0.07173690 Iteration 35 RMS(Cart)= 0.00008037 RMS(Int)= 0.07169103 Iteration 36 RMS(Cart)= 0.00007913 RMS(Int)= 0.07164586 Iteration 37 RMS(Cart)= 0.00007791 RMS(Int)= 0.07160139 Iteration 38 RMS(Cart)= 0.00007671 RMS(Int)= 0.07155760 Iteration 39 RMS(Cart)= 0.00007553 RMS(Int)= 0.07151448 Iteration 40 RMS(Cart)= 0.00007437 RMS(Int)= 0.07147203 Iteration 41 RMS(Cart)= 0.00007323 RMS(Int)= 0.07143022 Iteration 42 RMS(Cart)= 0.00007211 RMS(Int)= 0.07138905 Iteration 43 RMS(Cart)= 0.00007101 RMS(Int)= 0.07134851 Iteration 44 RMS(Cart)= 0.00006993 RMS(Int)= 0.07130858 Iteration 45 RMS(Cart)= 0.00006887 RMS(Int)= 0.07126926 Iteration 46 RMS(Cart)= 0.00006783 RMS(Int)= 0.07123054 Iteration 47 RMS(Cart)= 0.00006680 RMS(Int)= 0.07119240 Iteration 48 RMS(Cart)= 0.00006579 RMS(Int)= 0.07115483 Iteration 49 RMS(Cart)= 0.00006480 RMS(Int)= 0.07111783 Iteration 50 RMS(Cart)= 0.00006382 RMS(Int)= 0.07108139 Iteration 51 RMS(Cart)= 0.00006286 RMS(Int)= 0.07104549 Iteration 52 RMS(Cart)= 0.00006192 RMS(Int)= 0.07101014 Iteration 53 RMS(Cart)= 0.00006099 RMS(Int)= 0.07097531 Iteration 54 RMS(Cart)= 0.00006008 RMS(Int)= 0.07094100 Iteration 55 RMS(Cart)= 0.00005918 RMS(Int)= 0.07090720 Iteration 56 RMS(Cart)= 0.00005830 RMS(Int)= 0.07087391 Iteration 57 RMS(Cart)= 0.00005743 RMS(Int)= 0.07084111 Iteration 58 RMS(Cart)= 0.00005658 RMS(Int)= 0.07080880 Iteration 59 RMS(Cart)= 0.00005574 RMS(Int)= 0.07077697 Iteration 60 RMS(Cart)= 0.00005491 RMS(Int)= 0.07074561 Iteration 61 RMS(Cart)= 0.00005410 RMS(Int)= 0.07071471 Iteration 62 RMS(Cart)= 0.00005330 RMS(Int)= 0.07068427 Iteration 63 RMS(Cart)= 0.00005251 RMS(Int)= 0.07065428 Iteration 64 RMS(Cart)= 0.00005174 RMS(Int)= 0.07062473 Iteration 65 RMS(Cart)= 0.00005098 RMS(Int)= 0.07059561 Iteration 66 RMS(Cart)= 0.00005023 RMS(Int)= 0.07056692 Iteration 67 RMS(Cart)= 0.00004949 RMS(Int)= 0.07053865 Iteration 68 RMS(Cart)= 0.00004877 RMS(Int)= 0.07051079 Iteration 69 RMS(Cart)= 0.00004805 RMS(Int)= 0.07048335 Iteration 70 RMS(Cart)= 0.00004735 RMS(Int)= 0.07045630 Iteration 71 RMS(Cart)= 0.00004666 RMS(Int)= 0.07042965 Iteration 72 RMS(Cart)= 0.00004598 RMS(Int)= 0.07040338 Iteration 73 RMS(Cart)= 0.00004531 RMS(Int)= 0.07037750 Iteration 74 RMS(Cart)= 0.00004465 RMS(Int)= 0.07035199 Iteration 75 RMS(Cart)= 0.00004400 RMS(Int)= 0.07032686 Iteration 76 RMS(Cart)= 0.00004336 RMS(Int)= 0.07030209 Iteration 77 RMS(Cart)= 0.00004274 RMS(Int)= 0.07027767 Iteration 78 RMS(Cart)= 0.00004212 RMS(Int)= 0.07025361 Iteration 79 RMS(Cart)= 0.00004151 RMS(Int)= 0.07022990 Iteration 80 RMS(Cart)= 0.00004091 RMS(Int)= 0.07020653 Iteration 81 RMS(Cart)= 0.00004032 RMS(Int)= 0.07018349 Iteration 82 RMS(Cart)= 0.00003974 RMS(Int)= 0.07016079 Iteration 83 RMS(Cart)= 0.00003916 RMS(Int)= 0.07013842 Iteration 84 RMS(Cart)= 0.00003860 RMS(Int)= 0.07011636 Iteration 85 RMS(Cart)= 0.00003805 RMS(Int)= 0.07009463 Iteration 86 RMS(Cart)= 0.00003750 RMS(Int)= 0.07007320 Iteration 87 RMS(Cart)= 0.00003696 RMS(Int)= 0.07005208 Iteration 88 RMS(Cart)= 0.00003643 RMS(Int)= 0.07003126 Iteration 89 RMS(Cart)= 0.00003591 RMS(Int)= 0.07001074 Iteration 90 RMS(Cart)= 0.00003540 RMS(Int)= 0.06999052 Iteration 91 RMS(Cart)= 0.00003489 RMS(Int)= 0.06997058 Iteration 92 RMS(Cart)= 0.00003440 RMS(Int)= 0.06995093 Iteration 93 RMS(Cart)= 0.00003391 RMS(Int)= 0.06993155 Iteration 94 RMS(Cart)= 0.00003342 RMS(Int)= 0.06991246 Iteration 95 RMS(Cart)= 0.00003295 RMS(Int)= 0.06989363 Iteration 96 RMS(Cart)= 0.00003248 RMS(Int)= 0.06987507 Iteration 97 RMS(Cart)= 0.00003202 RMS(Int)= 0.06985677 Iteration 98 RMS(Cart)= 0.00003156 RMS(Int)= 0.06983874 Iteration 99 RMS(Cart)= 0.00003112 RMS(Int)= 0.06982096 Iteration100 RMS(Cart)= 0.00003068 RMS(Int)= 0.06980343 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01216178 RMS(Int)= 0.06846555 Iteration 2 RMS(Cart)= 0.00010922 RMS(Int)= 0.06840263 Iteration 3 RMS(Cart)= 0.00010760 RMS(Int)= 0.06834064 Iteration 4 RMS(Cart)= 0.00010599 RMS(Int)= 0.06827958 Iteration 5 RMS(Cart)= 0.00010441 RMS(Int)= 0.06821942 Iteration 6 RMS(Cart)= 0.00010285 RMS(Int)= 0.06816016 Iteration 7 RMS(Cart)= 0.00010133 RMS(Int)= 0.06810178 Iteration 8 RMS(Cart)= 0.00009983 RMS(Int)= 0.06804426 Iteration 9 RMS(Cart)= 0.00009836 RMS(Int)= 0.06798758 Iteration 10 RMS(Cart)= 0.00009691 RMS(Int)= 0.06793174 Iteration 11 RMS(Cart)= 0.00009549 RMS(Int)= 0.06787671 Iteration 12 RMS(Cart)= 0.00009409 RMS(Int)= 0.06782249 Iteration 13 RMS(Cart)= 0.00009272 RMS(Int)= 0.06776906 Iteration 14 RMS(Cart)= 0.00009136 RMS(Int)= 0.06771641 Iteration 15 RMS(Cart)= 0.00009004 RMS(Int)= 0.06766452 Iteration 16 RMS(Cart)= 0.00008873 RMS(Int)= 0.06761338 Iteration 17 RMS(Cart)= 0.00008745 RMS(Int)= 0.06756297 Iteration 18 RMS(Cart)= 0.00008619 RMS(Int)= 0.06751330 Iteration 19 RMS(Cart)= 0.00008495 RMS(Int)= 0.06746433 Iteration 20 RMS(Cart)= 0.00008373 RMS(Int)= 0.06741607 Iteration 21 RMS(Cart)= 0.00008253 RMS(Int)= 0.06736850 Iteration 22 RMS(Cart)= 0.00008135 RMS(Int)= 0.06732160 Iteration 23 RMS(Cart)= 0.00008019 RMS(Int)= 0.06727538 Iteration 24 RMS(Cart)= 0.00007905 RMS(Int)= 0.06722981 Iteration 25 RMS(Cart)= 0.00007793 RMS(Int)= 0.06718488 Iteration 26 RMS(Cart)= 0.00007682 RMS(Int)= 0.06714060 Iteration 27 RMS(Cart)= 0.00007574 RMS(Int)= 0.06709693 Iteration 28 RMS(Cart)= 0.00007467 RMS(Int)= 0.06705388 Iteration 29 RMS(Cart)= 0.00007362 RMS(Int)= 0.06701144 Iteration 30 RMS(Cart)= 0.00007258 RMS(Int)= 0.06696959 Iteration 31 RMS(Cart)= 0.00007157 RMS(Int)= 0.06692833 Iteration 32 RMS(Cart)= 0.00007057 RMS(Int)= 0.06688764 Iteration 33 RMS(Cart)= 0.00006958 RMS(Int)= 0.06684752 Iteration 34 RMS(Cart)= 0.00006861 RMS(Int)= 0.06680796 Iteration 35 RMS(Cart)= 0.00006766 RMS(Int)= 0.06676895 Iteration 36 RMS(Cart)= 0.00006672 RMS(Int)= 0.06673048 Iteration 37 RMS(Cart)= 0.00006579 RMS(Int)= 0.06669254 Iteration 38 RMS(Cart)= 0.00006488 RMS(Int)= 0.06665512 Iteration 39 RMS(Cart)= 0.00006399 RMS(Int)= 0.06661822 Iteration 40 RMS(Cart)= 0.00006307 RMS(Int)= 0.06658185 Iteration 41 RMS(Cart)= 0.00006221 RMS(Int)= 0.06654597 Iteration 42 RMS(Cart)= 0.00006135 RMS(Int)= 0.06651059 Iteration 43 RMS(Cart)= 0.00006051 RMS(Int)= 0.06647569 Iteration 44 RMS(Cart)= 0.00005968 RMS(Int)= 0.06644128 Iteration 45 RMS(Cart)= 0.00005886 RMS(Int)= 0.06640733 Iteration 46 RMS(Cart)= 0.00005806 RMS(Int)= 0.06637384 Iteration 47 RMS(Cart)= 0.00005727 RMS(Int)= 0.06634081 Iteration 48 RMS(Cart)= 0.00005649 RMS(Int)= 0.06630823 Iteration 49 RMS(Cart)= 0.00005572 RMS(Int)= 0.06627609 Iteration 50 RMS(Cart)= 0.00005496 RMS(Int)= 0.06624439 Iteration 51 RMS(Cart)= 0.00005422 RMS(Int)= 0.06621311 Iteration 52 RMS(Cart)= 0.00005349 RMS(Int)= 0.06618226 Iteration 53 RMS(Cart)= 0.00005276 RMS(Int)= 0.06615183 Iteration 54 RMS(Cart)= 0.00005205 RMS(Int)= 0.06612180 Iteration 55 RMS(Cart)= 0.00005135 RMS(Int)= 0.06609218 Iteration 56 RMS(Cart)= 0.00005066 RMS(Int)= 0.06606296 Iteration 57 RMS(Cart)= 0.00004998 RMS(Int)= 0.06603413 Iteration 58 RMS(Cart)= 0.00004931 RMS(Int)= 0.06600568 Iteration 59 RMS(Cart)= 0.00004865 RMS(Int)= 0.06597762 Iteration 60 RMS(Cart)= 0.00004800 RMS(Int)= 0.06594992 Iteration 61 RMS(Cart)= 0.00004736 RMS(Int)= 0.06592260 Iteration 62 RMS(Cart)= 0.00004673 RMS(Int)= 0.06589565 Iteration 63 RMS(Cart)= 0.00004610 RMS(Int)= 0.06586905 Iteration 64 RMS(Cart)= 0.00004549 RMS(Int)= 0.06584280 Iteration 65 RMS(Cart)= 0.00004489 RMS(Int)= 0.06581691 Iteration 66 RMS(Cart)= 0.00004429 RMS(Int)= 0.06579136 Iteration 67 RMS(Cart)= 0.00004370 RMS(Int)= 0.06576614 Iteration 68 RMS(Cart)= 0.00004313 RMS(Int)= 0.06574126 Iteration 69 RMS(Cart)= 0.00004256 RMS(Int)= 0.06571671 Iteration 70 RMS(Cart)= 0.00004195 RMS(Int)= 0.06569250 Iteration 71 RMS(Cart)= 0.00004140 RMS(Int)= 0.06566862 Iteration 72 RMS(Cart)= 0.00004086 RMS(Int)= 0.06564504 Iteration 73 RMS(Cart)= 0.00004032 RMS(Int)= 0.06562178 Iteration 74 RMS(Cart)= 0.00003979 RMS(Int)= 0.06559882 Iteration 75 RMS(Cart)= 0.00003927 RMS(Int)= 0.06557616 Iteration 76 RMS(Cart)= 0.00003876 RMS(Int)= 0.06555379 Iteration 77 RMS(Cart)= 0.00003825 RMS(Int)= 0.06553172 Iteration 78 RMS(Cart)= 0.00003775 RMS(Int)= 0.06550993 Iteration 79 RMS(Cart)= 0.00003726 RMS(Int)= 0.06548843 Iteration 80 RMS(Cart)= 0.00003678 RMS(Int)= 0.06546721 Iteration 81 RMS(Cart)= 0.00003630 RMS(Int)= 0.06544627 Iteration 82 RMS(Cart)= 0.00003583 RMS(Int)= 0.06542559 Iteration 83 RMS(Cart)= 0.00003536 RMS(Int)= 0.06540519 Iteration 84 RMS(Cart)= 0.00003490 RMS(Int)= 0.06538505 Iteration 85 RMS(Cart)= 0.00003445 RMS(Int)= 0.06536517 Iteration 86 RMS(Cart)= 0.00003400 RMS(Int)= 0.06534554 Iteration 87 RMS(Cart)= 0.00003356 RMS(Int)= 0.06532617 Iteration 88 RMS(Cart)= 0.00003313 RMS(Int)= 0.06530706 Iteration 89 RMS(Cart)= 0.00003270 RMS(Int)= 0.06528819 Iteration 90 RMS(Cart)= 0.00003228 RMS(Int)= 0.06526956 Iteration 91 RMS(Cart)= 0.00003186 RMS(Int)= 0.06525117 Iteration 92 RMS(Cart)= 0.00003145 RMS(Int)= 0.06523302 Iteration 93 RMS(Cart)= 0.00003105 RMS(Int)= 0.06521510 Iteration 94 RMS(Cart)= 0.00003065 RMS(Int)= 0.06519741 Iteration 95 RMS(Cart)= 0.00003025 RMS(Int)= 0.06517995 Iteration 96 RMS(Cart)= 0.00002986 RMS(Int)= 0.06516272 Iteration 97 RMS(Cart)= 0.00002948 RMS(Int)= 0.06514570 Iteration 98 RMS(Cart)= 0.00002910 RMS(Int)= 0.06512891 Iteration 99 RMS(Cart)= 0.00002873 RMS(Int)= 0.06511233 Iteration100 RMS(Cart)= 0.00002836 RMS(Int)= 0.06509596 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01144734 RMS(Int)= 0.06328914 Iteration 2 RMS(Cart)= 0.00009781 RMS(Int)= 0.06323232 Iteration 3 RMS(Cart)= 0.00009650 RMS(Int)= 0.06317625 Iteration 4 RMS(Cart)= 0.00009520 RMS(Int)= 0.06312093 Iteration 5 RMS(Cart)= 0.00009393 RMS(Int)= 0.06306635 Iteration 6 RMS(Cart)= 0.00009268 RMS(Int)= 0.06301250 Iteration 7 RMS(Cart)= 0.00009144 RMS(Int)= 0.06295937 Iteration 8 RMS(Cart)= 0.00009023 RMS(Int)= 0.06290693 Iteration 9 RMS(Cart)= 0.00008903 RMS(Int)= 0.06285520 Iteration 10 RMS(Cart)= 0.00008786 RMS(Int)= 0.06280414 Iteration 11 RMS(Cart)= 0.00008670 RMS(Int)= 0.06275375 Iteration 12 RMS(Cart)= 0.00008556 RMS(Int)= 0.06270403 Iteration 13 RMS(Cart)= 0.00008443 RMS(Int)= 0.06265496 Iteration 14 RMS(Cart)= 0.00008333 RMS(Int)= 0.06260652 Iteration 15 RMS(Cart)= 0.00008224 RMS(Int)= 0.06255872 Iteration 16 RMS(Cart)= 0.00008117 RMS(Int)= 0.06251154 Iteration 17 RMS(Cart)= 0.00008012 RMS(Int)= 0.06246497 Iteration 18 RMS(Cart)= 0.00007908 RMS(Int)= 0.06241901 Iteration 19 RMS(Cart)= 0.00007805 RMS(Int)= 0.06237364 Iteration 20 RMS(Cart)= 0.00007705 RMS(Int)= 0.06232885 Iteration 21 RMS(Cart)= 0.00007605 RMS(Int)= 0.06228464 Iteration 22 RMS(Cart)= 0.00007508 RMS(Int)= 0.06224099 Iteration 23 RMS(Cart)= 0.00007411 RMS(Int)= 0.06219791 Iteration 24 RMS(Cart)= 0.00007317 RMS(Int)= 0.06215537 Iteration 25 RMS(Cart)= 0.00007223 RMS(Int)= 0.06211337 Iteration 26 RMS(Cart)= 0.00007131 RMS(Int)= 0.06207191 Iteration 27 RMS(Cart)= 0.00007040 RMS(Int)= 0.06203098 Iteration 28 RMS(Cart)= 0.00006951 RMS(Int)= 0.06199056 Iteration 29 RMS(Cart)= 0.00006863 RMS(Int)= 0.06195066 Iteration 30 RMS(Cart)= 0.00006776 RMS(Int)= 0.06191126 Iteration 31 RMS(Cart)= 0.00006691 RMS(Int)= 0.06187235 Iteration 32 RMS(Cart)= 0.00006607 RMS(Int)= 0.06183394 Iteration 33 RMS(Cart)= 0.00006524 RMS(Int)= 0.06179600 Iteration 34 RMS(Cart)= 0.00006442 RMS(Int)= 0.06175854 Iteration 35 RMS(Cart)= 0.00006361 RMS(Int)= 0.06172155 Iteration 36 RMS(Cart)= 0.00006282 RMS(Int)= 0.06168502 Iteration 37 RMS(Cart)= 0.00006203 RMS(Int)= 0.06164894 Iteration 38 RMS(Cart)= 0.00006126 RMS(Int)= 0.06161331 Iteration 39 RMS(Cart)= 0.00006050 RMS(Int)= 0.06157813 Iteration 40 RMS(Cart)= 0.00005975 RMS(Int)= 0.06154338 Iteration 41 RMS(Cart)= 0.00005901 RMS(Int)= 0.06150906 Iteration 42 RMS(Cart)= 0.00005828 RMS(Int)= 0.06147516 Iteration 43 RMS(Cart)= 0.00005757 RMS(Int)= 0.06144168 Iteration 44 RMS(Cart)= 0.00005683 RMS(Int)= 0.06140862 Iteration 45 RMS(Cart)= 0.00005613 RMS(Int)= 0.06137597 Iteration 46 RMS(Cart)= 0.00005544 RMS(Int)= 0.06134372 Iteration 47 RMS(Cart)= 0.00005476 RMS(Int)= 0.06131187 Iteration 48 RMS(Cart)= 0.00005409 RMS(Int)= 0.06128041 Iteration 49 RMS(Cart)= 0.00005343 RMS(Int)= 0.06124933 Iteration 50 RMS(Cart)= 0.00005278 RMS(Int)= 0.06121863 Iteration 51 RMS(Cart)= 0.00005213 RMS(Int)= 0.06118830 Iteration 52 RMS(Cart)= 0.00005138 RMS(Int)= 0.06115841 Iteration 53 RMS(Cart)= 0.00005057 RMS(Int)= 0.06112899 Iteration 54 RMS(Cart)= 0.00004977 RMS(Int)= 0.06110004 Iteration 55 RMS(Cart)= 0.00004899 RMS(Int)= 0.06107154 Iteration 56 RMS(Cart)= 0.00004822 RMS(Int)= 0.06104350 Iteration 57 RMS(Cart)= 0.00004746 RMS(Int)= 0.06101589 Iteration 58 RMS(Cart)= 0.00004672 RMS(Int)= 0.06098872 Iteration 59 RMS(Cart)= 0.00004599 RMS(Int)= 0.06096197 Iteration 60 RMS(Cart)= 0.00004527 RMS(Int)= 0.06093564 Iteration 61 RMS(Cart)= 0.00004456 RMS(Int)= 0.06090972 Iteration 62 RMS(Cart)= 0.00004386 RMS(Int)= 0.06088421 Iteration 63 RMS(Cart)= 0.00004318 RMS(Int)= 0.06085909 Iteration 64 RMS(Cart)= 0.00004251 RMS(Int)= 0.06083437 Iteration 65 RMS(Cart)= 0.00004185 RMS(Int)= 0.06081003 Iteration 66 RMS(Cart)= 0.00004120 RMS(Int)= 0.06078607 Iteration 67 RMS(Cart)= 0.00004056 RMS(Int)= 0.06076248 Iteration 68 RMS(Cart)= 0.00003993 RMS(Int)= 0.06073925 Iteration 69 RMS(Cart)= 0.00003932 RMS(Int)= 0.06071638 Iteration 70 RMS(Cart)= 0.00003868 RMS(Int)= 0.06069389 Iteration 71 RMS(Cart)= 0.00003809 RMS(Int)= 0.06067174 Iteration 72 RMS(Cart)= 0.00003751 RMS(Int)= 0.06064992 Iteration 73 RMS(Cart)= 0.00003693 RMS(Int)= 0.06062845 Iteration 74 RMS(Cart)= 0.00003636 RMS(Int)= 0.06060730 Iteration 75 RMS(Cart)= 0.00003581 RMS(Int)= 0.06058647 Iteration 76 RMS(Cart)= 0.00003526 RMS(Int)= 0.06056597 Iteration 77 RMS(Cart)= 0.00003472 RMS(Int)= 0.06054578 Iteration 78 RMS(Cart)= 0.00003419 RMS(Int)= 0.06052589 Iteration 79 RMS(Cart)= 0.00003367 RMS(Int)= 0.06050631 Iteration 80 RMS(Cart)= 0.00003316 RMS(Int)= 0.06048703 Iteration 81 RMS(Cart)= 0.00003265 RMS(Int)= 0.06046804 Iteration 82 RMS(Cart)= 0.00003216 RMS(Int)= 0.06044934 Iteration 83 RMS(Cart)= 0.00003167 RMS(Int)= 0.06043093 Iteration 84 RMS(Cart)= 0.00003119 RMS(Int)= 0.06041279 Iteration 85 RMS(Cart)= 0.00003071 RMS(Int)= 0.06039493 Iteration 86 RMS(Cart)= 0.00003025 RMS(Int)= 0.06037734 Iteration 87 RMS(Cart)= 0.00002979 RMS(Int)= 0.06036002 Iteration 88 RMS(Cart)= 0.00002934 RMS(Int)= 0.06034296 Iteration 89 RMS(Cart)= 0.00002890 RMS(Int)= 0.06032615 Iteration 90 RMS(Cart)= 0.00002846 RMS(Int)= 0.06030960 Iteration 91 RMS(Cart)= 0.00002803 RMS(Int)= 0.06029330 Iteration 92 RMS(Cart)= 0.00002761 RMS(Int)= 0.06027725 Iteration 93 RMS(Cart)= 0.00002719 RMS(Int)= 0.06026144 Iteration 94 RMS(Cart)= 0.00002678 RMS(Int)= 0.06024586 Iteration 95 RMS(Cart)= 0.00002638 RMS(Int)= 0.06023052 Iteration 96 RMS(Cart)= 0.00002599 RMS(Int)= 0.06021541 Iteration 97 RMS(Cart)= 0.00002560 RMS(Int)= 0.06020053 Iteration 98 RMS(Cart)= 0.00002521 RMS(Int)= 0.06018587 Iteration 99 RMS(Cart)= 0.00002483 RMS(Int)= 0.06017143 Iteration100 RMS(Cart)= 0.00002446 RMS(Int)= 0.06015721 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.01079706 RMS(Int)= 0.05824980 Iteration 2 RMS(Cart)= 0.00008422 RMS(Int)= 0.05820075 Iteration 3 RMS(Cart)= 0.00008293 RMS(Int)= 0.05815245 Iteration 4 RMS(Cart)= 0.00008165 RMS(Int)= 0.05810489 Iteration 5 RMS(Cart)= 0.00008039 RMS(Int)= 0.05805807 Iteration 6 RMS(Cart)= 0.00007916 RMS(Int)= 0.05801197 Iteration 7 RMS(Cart)= 0.00007795 RMS(Int)= 0.05796657 Iteration 8 RMS(Cart)= 0.00007676 RMS(Int)= 0.05792187 Iteration 9 RMS(Cart)= 0.00007559 RMS(Int)= 0.05787785 Iteration 10 RMS(Cart)= 0.00007444 RMS(Int)= 0.05783449 Iteration 11 RMS(Cart)= 0.00007332 RMS(Int)= 0.05779180 Iteration 12 RMS(Cart)= 0.00007221 RMS(Int)= 0.05774975 Iteration 13 RMS(Cart)= 0.00007112 RMS(Int)= 0.05770834 Iteration 14 RMS(Cart)= 0.00007005 RMS(Int)= 0.05766755 Iteration 15 RMS(Cart)= 0.00006900 RMS(Int)= 0.05762737 Iteration 16 RMS(Cart)= 0.00006797 RMS(Int)= 0.05758779 Iteration 17 RMS(Cart)= 0.00006695 RMS(Int)= 0.05754881 Iteration 18 RMS(Cart)= 0.00006595 RMS(Int)= 0.05751041 Iteration 19 RMS(Cart)= 0.00006497 RMS(Int)= 0.05747258 Iteration 20 RMS(Cart)= 0.00006401 RMS(Int)= 0.05743532 Iteration 21 RMS(Cart)= 0.00006306 RMS(Int)= 0.05739860 Iteration 22 RMS(Cart)= 0.00006212 RMS(Int)= 0.05736244 Iteration 23 RMS(Cart)= 0.00006121 RMS(Int)= 0.05732680 Iteration 24 RMS(Cart)= 0.00006031 RMS(Int)= 0.05729169 Iteration 25 RMS(Cart)= 0.00005942 RMS(Int)= 0.05725710 Iteration 26 RMS(Cart)= 0.00005855 RMS(Int)= 0.05722301 Iteration 27 RMS(Cart)= 0.00005769 RMS(Int)= 0.05718943 Iteration 28 RMS(Cart)= 0.00005685 RMS(Int)= 0.05715634 Iteration 29 RMS(Cart)= 0.00005602 RMS(Int)= 0.05712373 Iteration 30 RMS(Cart)= 0.00005520 RMS(Int)= 0.05709159 Iteration 31 RMS(Cart)= 0.00005440 RMS(Int)= 0.05705993 Iteration 32 RMS(Cart)= 0.00005361 RMS(Int)= 0.05702872 Iteration 33 RMS(Cart)= 0.00005283 RMS(Int)= 0.05699797 Iteration 34 RMS(Cart)= 0.00005207 RMS(Int)= 0.05696766 Iteration 35 RMS(Cart)= 0.00005132 RMS(Int)= 0.05693779 Iteration 36 RMS(Cart)= 0.00005058 RMS(Int)= 0.05690835 Iteration 37 RMS(Cart)= 0.00004987 RMS(Int)= 0.05687932 Iteration 38 RMS(Cart)= 0.00004919 RMS(Int)= 0.05685070 Iteration 39 RMS(Cart)= 0.00004852 RMS(Int)= 0.05682246 Iteration 40 RMS(Cart)= 0.00004786 RMS(Int)= 0.05679461 Iteration 41 RMS(Cart)= 0.00004721 RMS(Int)= 0.05676714 Iteration 42 RMS(Cart)= 0.00004657 RMS(Int)= 0.05674004 Iteration 43 RMS(Cart)= 0.00004594 RMS(Int)= 0.05671331 Iteration 44 RMS(Cart)= 0.00004532 RMS(Int)= 0.05668694 Iteration 45 RMS(Cart)= 0.00004471 RMS(Int)= 0.05666093 Iteration 46 RMS(Cart)= 0.00004410 RMS(Int)= 0.05663527 Iteration 47 RMS(Cart)= 0.00004351 RMS(Int)= 0.05660995 Iteration 48 RMS(Cart)= 0.00004293 RMS(Int)= 0.05658498 Iteration 49 RMS(Cart)= 0.00004235 RMS(Int)= 0.05656034 Iteration 50 RMS(Cart)= 0.00004179 RMS(Int)= 0.05653603 Iteration 51 RMS(Cart)= 0.00004123 RMS(Int)= 0.05651204 Iteration 52 RMS(Cart)= 0.00004068 RMS(Int)= 0.05648838 Iteration 53 RMS(Cart)= 0.00004013 RMS(Int)= 0.05646504 Iteration 54 RMS(Cart)= 0.00003959 RMS(Int)= 0.05644201 Iteration 55 RMS(Cart)= 0.00003907 RMS(Int)= 0.05641929 Iteration 56 RMS(Cart)= 0.00003855 RMS(Int)= 0.05639687 Iteration 57 RMS(Cart)= 0.00003804 RMS(Int)= 0.05637475 Iteration 58 RMS(Cart)= 0.00003754 RMS(Int)= 0.05635292 Iteration 59 RMS(Cart)= 0.00003704 RMS(Int)= 0.05633138 Iteration 60 RMS(Cart)= 0.00003655 RMS(Int)= 0.05631012 Iteration 61 RMS(Cart)= 0.00003607 RMS(Int)= 0.05628915 Iteration 62 RMS(Cart)= 0.00003560 RMS(Int)= 0.05626845 Iteration 63 RMS(Cart)= 0.00003513 RMS(Int)= 0.05624802 Iteration 64 RMS(Cart)= 0.00003467 RMS(Int)= 0.05622786 Iteration 65 RMS(Cart)= 0.00003422 RMS(Int)= 0.05620796 Iteration 66 RMS(Cart)= 0.00003375 RMS(Int)= 0.05618834 Iteration 67 RMS(Cart)= 0.00003332 RMS(Int)= 0.05616897 Iteration 68 RMS(Cart)= 0.00003289 RMS(Int)= 0.05614985 Iteration 69 RMS(Cart)= 0.00003246 RMS(Int)= 0.05613098 Iteration 70 RMS(Cart)= 0.00003204 RMS(Int)= 0.05611236 Iteration 71 RMS(Cart)= 0.00003162 RMS(Int)= 0.05609397 Iteration 72 RMS(Cart)= 0.00003122 RMS(Int)= 0.05607583 Iteration 73 RMS(Cart)= 0.00003081 RMS(Int)= 0.05605792 Iteration 74 RMS(Cart)= 0.00003041 RMS(Int)= 0.05604024 Iteration 75 RMS(Cart)= 0.00003002 RMS(Int)= 0.05602279 Iteration 76 RMS(Cart)= 0.00002964 RMS(Int)= 0.05600557 Iteration 77 RMS(Cart)= 0.00002925 RMS(Int)= 0.05598857 Iteration 78 RMS(Cart)= 0.00002888 RMS(Int)= 0.05597178 Iteration 79 RMS(Cart)= 0.00002851 RMS(Int)= 0.05595521 Iteration 80 RMS(Cart)= 0.00002814 RMS(Int)= 0.05593886 Iteration 81 RMS(Cart)= 0.00002778 RMS(Int)= 0.05592272 Iteration 82 RMS(Cart)= 0.00002743 RMS(Int)= 0.05590678 Iteration 83 RMS(Cart)= 0.00002707 RMS(Int)= 0.05589104 Iteration 84 RMS(Cart)= 0.00002673 RMS(Int)= 0.05587551 Iteration 85 RMS(Cart)= 0.00002639 RMS(Int)= 0.05586018 Iteration 86 RMS(Cart)= 0.00002605 RMS(Int)= 0.05584504 Iteration 87 RMS(Cart)= 0.00002572 RMS(Int)= 0.05583010 Iteration 88 RMS(Cart)= 0.00002539 RMS(Int)= 0.05581534 Iteration 89 RMS(Cart)= 0.00002507 RMS(Int)= 0.05580078 Iteration 90 RMS(Cart)= 0.00002475 RMS(Int)= 0.05578640 Iteration 91 RMS(Cart)= 0.00002444 RMS(Int)= 0.05577220 Iteration 92 RMS(Cart)= 0.00002413 RMS(Int)= 0.05575818 Iteration 93 RMS(Cart)= 0.00002382 RMS(Int)= 0.05574434 Iteration 94 RMS(Cart)= 0.00002352 RMS(Int)= 0.05573067 Iteration 95 RMS(Cart)= 0.00002322 RMS(Int)= 0.05571718 Iteration 96 RMS(Cart)= 0.00002293 RMS(Int)= 0.05570386 Iteration 97 RMS(Cart)= 0.00002264 RMS(Int)= 0.05569071 Iteration 98 RMS(Cart)= 0.00002236 RMS(Int)= 0.05567772 Iteration 99 RMS(Cart)= 0.00002208 RMS(Int)= 0.05566490 Iteration100 RMS(Cart)= 0.00002180 RMS(Int)= 0.05565224 New curvilinear step not converged. New curvilinear step failed, DQL= 4.44D+00 SP=-7.57D-03. Iteration 1 RMS(Cart)= 0.00955357 RMS(Int)= 0.04896957 New curvilinear step failed, DQL= 4.42D+00 SP=-3.32D-03. Iteration 1 RMS(Cart)= 0.00902713 RMS(Int)= 0.04481734 Iteration 2 RMS(Cart)= 0.00012036 RMS(Int)= 0.04475126 Iteration 3 RMS(Cart)= 0.00011902 RMS(Int)= 0.04468591 Iteration 4 RMS(Cart)= 0.00011771 RMS(Int)= 0.04462130 Iteration 5 RMS(Cart)= 0.00011641 RMS(Int)= 0.04455740 Iteration 6 RMS(Cart)= 0.00011513 RMS(Int)= 0.04449420 Iteration 7 RMS(Cart)= 0.00011388 RMS(Int)= 0.04443170 Iteration 8 RMS(Cart)= 0.00011264 RMS(Int)= 0.04436988 Iteration 9 RMS(Cart)= 0.00011142 RMS(Int)= 0.04430873 Iteration 10 RMS(Cart)= 0.00011023 RMS(Int)= 0.04424824 Iteration 11 RMS(Cart)= 0.00010905 RMS(Int)= 0.04418840 Iteration 12 RMS(Cart)= 0.00010788 RMS(Int)= 0.04412921 Iteration 13 RMS(Cart)= 0.00010674 RMS(Int)= 0.04407064 Iteration 14 RMS(Cart)= 0.00010561 RMS(Int)= 0.04401270 Iteration 15 RMS(Cart)= 0.00010450 RMS(Int)= 0.04395537 Iteration 16 RMS(Cart)= 0.00010340 RMS(Int)= 0.04389864 Iteration 17 RMS(Cart)= 0.00010233 RMS(Int)= 0.04384251 Iteration 18 RMS(Cart)= 0.00010126 RMS(Int)= 0.04378696 Iteration 19 RMS(Cart)= 0.00010022 RMS(Int)= 0.04373199 Iteration 20 RMS(Cart)= 0.00009919 RMS(Int)= 0.04367759 Iteration 21 RMS(Cart)= 0.00009817 RMS(Int)= 0.04362374 Iteration 22 RMS(Cart)= 0.00009717 RMS(Int)= 0.04357045 Iteration 23 RMS(Cart)= 0.00009618 RMS(Int)= 0.04351770 Iteration 24 RMS(Cart)= 0.00009521 RMS(Int)= 0.04346549 Iteration 25 RMS(Cart)= 0.00009425 RMS(Int)= 0.04341381 Iteration 26 RMS(Cart)= 0.00009330 RMS(Int)= 0.04336265 Iteration 27 RMS(Cart)= 0.00009237 RMS(Int)= 0.04331200 Iteration 28 RMS(Cart)= 0.00009145 RMS(Int)= 0.04326185 Iteration 29 RMS(Cart)= 0.00009055 RMS(Int)= 0.04321221 Iteration 30 RMS(Cart)= 0.00008965 RMS(Int)= 0.04316306 Iteration 31 RMS(Cart)= 0.00008877 RMS(Int)= 0.04311439 Iteration 32 RMS(Cart)= 0.00008790 RMS(Int)= 0.04306621 Iteration 33 RMS(Cart)= 0.00008704 RMS(Int)= 0.04301850 Iteration 34 RMS(Cart)= 0.00008619 RMS(Int)= 0.04297125 Iteration 35 RMS(Cart)= 0.00008536 RMS(Int)= 0.04292446 Iteration 36 RMS(Cart)= 0.00008453 RMS(Int)= 0.04287813 Iteration 37 RMS(Cart)= 0.00008372 RMS(Int)= 0.04283224 Iteration 38 RMS(Cart)= 0.00008292 RMS(Int)= 0.04278680 Iteration 39 RMS(Cart)= 0.00008213 RMS(Int)= 0.04274179 Iteration 40 RMS(Cart)= 0.00008135 RMS(Int)= 0.04269721 Iteration 41 RMS(Cart)= 0.00008057 RMS(Int)= 0.04265306 Iteration 42 RMS(Cart)= 0.00007981 RMS(Int)= 0.04260933 Iteration 43 RMS(Cart)= 0.00007906 RMS(Int)= 0.04256601 Iteration 44 RMS(Cart)= 0.00007832 RMS(Int)= 0.04252309 Iteration 45 RMS(Cart)= 0.00007759 RMS(Int)= 0.04248058 Iteration 46 RMS(Cart)= 0.00007687 RMS(Int)= 0.04243847 Iteration 47 RMS(Cart)= 0.00007615 RMS(Int)= 0.04239675 Iteration 48 RMS(Cart)= 0.00007545 RMS(Int)= 0.04235542 Iteration 49 RMS(Cart)= 0.00007475 RMS(Int)= 0.04231447 Iteration 50 RMS(Cart)= 0.00007407 RMS(Int)= 0.04227389 Iteration 51 RMS(Cart)= 0.00007339 RMS(Int)= 0.04223369 Iteration 52 RMS(Cart)= 0.00007272 RMS(Int)= 0.04219386 Iteration 53 RMS(Cart)= 0.00007206 RMS(Int)= 0.04215440 Iteration 54 RMS(Cart)= 0.00007140 RMS(Int)= 0.04211529 Iteration 55 RMS(Cart)= 0.00007076 RMS(Int)= 0.04207653 Iteration 56 RMS(Cart)= 0.00007012 RMS(Int)= 0.04203813 Iteration 57 RMS(Cart)= 0.00006949 RMS(Int)= 0.04200008 Iteration 58 RMS(Cart)= 0.00006887 RMS(Int)= 0.04196236 Iteration 59 RMS(Cart)= 0.00006825 RMS(Int)= 0.04192498 Iteration 60 RMS(Cart)= 0.00006765 RMS(Int)= 0.04188794 Iteration 61 RMS(Cart)= 0.00006705 RMS(Int)= 0.04185123 Iteration 62 RMS(Cart)= 0.00006645 RMS(Int)= 0.04181484 Iteration 63 RMS(Cart)= 0.00006587 RMS(Int)= 0.04177878 Iteration 64 RMS(Cart)= 0.00006529 RMS(Int)= 0.04174303 Iteration 65 RMS(Cart)= 0.00006472 RMS(Int)= 0.04170759 Iteration 66 RMS(Cart)= 0.00006415 RMS(Int)= 0.04167247 Iteration 67 RMS(Cart)= 0.00006359 RMS(Int)= 0.04163766 Iteration 68 RMS(Cart)= 0.00006304 RMS(Int)= 0.04160314 Iteration 69 RMS(Cart)= 0.00006250 RMS(Int)= 0.04156893 Iteration 70 RMS(Cart)= 0.00006196 RMS(Int)= 0.04153501 Iteration 71 RMS(Cart)= 0.00006142 RMS(Int)= 0.04150139 Iteration 72 RMS(Cart)= 0.00006090 RMS(Int)= 0.04146806 Iteration 73 RMS(Cart)= 0.00006037 RMS(Int)= 0.04143501 Iteration 74 RMS(Cart)= 0.00005986 RMS(Int)= 0.04140225 Iteration 75 RMS(Cart)= 0.00005935 RMS(Int)= 0.04136976 Iteration 76 RMS(Cart)= 0.00005885 RMS(Int)= 0.04133755 Iteration 77 RMS(Cart)= 0.00005835 RMS(Int)= 0.04130562 Iteration 78 RMS(Cart)= 0.00005786 RMS(Int)= 0.04127395 Iteration 79 RMS(Cart)= 0.00005737 RMS(Int)= 0.04124256 Iteration 80 RMS(Cart)= 0.00005689 RMS(Int)= 0.04121142 Iteration 81 RMS(Cart)= 0.00005641 RMS(Int)= 0.04118055 Iteration 82 RMS(Cart)= 0.00005594 RMS(Int)= 0.04114994 Iteration 83 RMS(Cart)= 0.00005548 RMS(Int)= 0.04111958 Iteration 84 RMS(Cart)= 0.00005501 RMS(Int)= 0.04108948 Iteration 85 RMS(Cart)= 0.00005456 RMS(Int)= 0.04105963 Iteration 86 RMS(Cart)= 0.00005411 RMS(Int)= 0.04103002 Iteration 87 RMS(Cart)= 0.00005366 RMS(Int)= 0.04100066 Iteration 88 RMS(Cart)= 0.00005322 RMS(Int)= 0.04097154 Iteration 89 RMS(Cart)= 0.00005279 RMS(Int)= 0.04094266 Iteration 90 RMS(Cart)= 0.00005235 RMS(Int)= 0.04091401 Iteration 91 RMS(Cart)= 0.00005193 RMS(Int)= 0.04088560 Iteration 92 RMS(Cart)= 0.00005150 RMS(Int)= 0.04085743 Iteration 93 RMS(Cart)= 0.00005109 RMS(Int)= 0.04082948 Iteration 94 RMS(Cart)= 0.00005067 RMS(Int)= 0.04080176 Iteration 95 RMS(Cart)= 0.00005026 RMS(Int)= 0.04077426 Iteration 96 RMS(Cart)= 0.00004986 RMS(Int)= 0.04074699 Iteration 97 RMS(Cart)= 0.00004946 RMS(Int)= 0.04071993 Iteration 98 RMS(Cart)= 0.00004906 RMS(Int)= 0.04069309 Iteration 99 RMS(Cart)= 0.00004867 RMS(Int)= 0.04066647 Iteration100 RMS(Cart)= 0.00004828 RMS(Int)= 0.04064006 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.16731164 RMS(Int)= 0.52282304 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.21778761 RMS(Int)= 0.46737131 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02659 0.00032 -0.00034 0.00064 0.00903 2.03561 R2 2.03034 0.00066 -0.00013 0.00101 0.00565 2.03599 R3 2.48627 -0.00016 -0.00289 0.00052 0.00441 2.49068 R4 2.91154 -0.01672 0.00261 -0.02326 -0.01110 2.90045 R5 2.03195 0.00224 0.00247 0.00287 0.01103 2.04297 R6 2.88854 0.00072 0.03708 0.00329 0.04439 2.93293 R7 2.06102 -0.00336 0.00011 -0.00392 0.00270 2.06372 R8 2.05115 0.00303 0.00016 0.00295 0.01514 2.06629 R9 3.42252 -0.03525 0.02536 -0.11480 -0.07854 3.34398 R10 2.10013 -0.01594 -0.00344 -0.01838 0.00200 2.10213 R11 1.90487 0.05478 0.12434 -0.01962 0.13239 2.03726 R12 3.52712 0.00114 0.10273 0.06206 0.26816 3.79528 R13 3.93763 0.02157 0.14603 0.16324 0.32719 4.26483 R14 1.94342 0.02712 0.12331 -0.04311 0.25569 2.19912 R15 2.49774 -0.01598 0.00581 -0.01603 -0.00369 2.49404 R16 1.96344 0.02617 0.00574 0.03257 0.04550 2.00894 R17 2.04470 -0.00232 -0.00466 -0.00249 0.00106 2.04576 A1 2.03044 0.00028 -0.00104 0.00035 -0.00106 2.02938 A2 2.12508 -0.00105 -0.00444 -0.00435 -0.00724 2.11784 A3 2.12763 0.00077 0.00545 0.00398 0.00820 2.13584 A4 2.22896 -0.01208 0.00593 -0.02521 -0.01932 2.20964 A5 2.06423 0.00682 -0.00488 0.01396 0.00657 2.07080 A6 1.98851 0.00526 -0.00202 0.00959 0.00852 1.99702 A7 2.16673 -0.03600 0.00351 -0.06355 -0.06571 2.10102 A8 1.90098 0.00953 0.00488 0.02195 0.02785 1.92883 A9 1.78273 0.01395 -0.01269 0.02555 0.01640 1.79913 A10 1.87579 0.01355 0.01587 0.03157 0.04536 1.92114 A11 1.85072 0.00727 -0.00167 0.00107 0.00302 1.85374 A12 1.86534 -0.00616 -0.01548 -0.01514 -0.02954 1.83579 A13 2.08541 -0.01371 0.03881 -0.03499 0.00327 2.08868 A14 1.93670 0.00190 -0.06305 -0.02923 -0.09979 1.83691 A15 2.06348 -0.00908 -0.04539 -0.04457 -0.08313 1.98036 A16 2.41572 0.00708 0.10269 0.09205 0.18046 2.59618 A17 1.95246 0.00282 -0.02538 -0.06406 -0.10071 1.85175 A18 1.80127 0.00682 0.07940 0.04347 0.11737 1.91864 A19 1.38726 -0.00651 -0.05565 -0.04078 -0.04238 1.34488 A20 1.68562 0.00240 -0.01666 -0.02016 -0.04445 1.64118 A21 1.79738 -0.00869 -0.00927 -0.06837 -0.07803 1.71934 A22 1.46125 0.00333 -0.02294 -0.06445 -0.07180 1.38946 A23 1.69404 -0.01336 -0.02066 -0.03132 -0.04412 1.64993 A24 3.10401 0.02805 0.12584 0.24772 -0.25532 2.84870 A25 2.13434 -0.00239 -0.00230 -0.01746 -0.01628 2.11806 A26 2.14484 -0.00052 0.00629 0.01476 0.02428 2.16912 A27 1.99702 0.00333 -0.00101 0.01165 -0.00125 1.99577 D1 -3.10128 0.00119 0.01718 0.03374 0.04965 -3.05163 D2 -0.02229 0.00131 -0.00845 -0.00054 -0.00941 -0.03170 D3 0.03134 0.00104 0.01132 0.02998 0.04068 0.07202 D4 3.11034 0.00116 -0.01431 -0.00430 -0.01838 3.09196 D5 -2.23108 0.00096 -0.05688 -0.08382 -0.13133 -2.36241 D6 0.00334 -0.00208 -0.02394 -0.07157 -0.09507 -0.09174 D7 1.97221 0.00106 -0.04539 -0.06847 -0.10979 1.86242 D8 0.97082 0.00076 -0.03212 -0.05099 -0.07441 0.89642 D9 -3.07794 -0.00228 0.00082 -0.03875 -0.03815 -3.11609 D10 -1.10907 0.00086 -0.02062 -0.03565 -0.05287 -1.16194 D11 1.70260 0.00140 0.06274 0.15827 0.21744 1.92004 D12 -2.26902 -0.00632 -0.00805 -0.00974 -0.01576 -2.28477 D13 -0.19374 -0.00220 0.01208 -0.00780 0.00740 -0.18634 D14 2.30566 -0.00200 0.08590 0.04038 0.12030 2.42597 D15 -0.54230 0.00563 0.03478 0.14930 0.18830 -0.35400 D16 1.76927 -0.00209 -0.03600 -0.01870 -0.04490 1.72437 D17 -2.43864 0.00203 -0.01587 -0.01677 -0.02174 -2.46038 D18 0.06076 0.00223 0.05794 0.03141 0.09116 0.15192 D19 -2.53245 0.00306 0.04600 0.15174 0.19981 -2.33264 D20 -0.22088 -0.00466 -0.02478 -0.01627 -0.03339 -0.25427 D21 1.85439 -0.00054 -0.00466 -0.01433 -0.01024 1.84416 D22 -1.92939 -0.00034 0.06916 0.03384 0.10267 -1.82672 D23 -0.73989 0.00024 -0.00422 -0.00009 -0.00466 -0.74455 D24 -3.04465 0.00851 0.08254 0.15415 0.22929 -2.81536 D25 0.04657 -0.00415 0.02807 0.03179 0.06498 0.11155 D26 -2.96116 -0.00844 0.00222 -0.05439 -0.04433 -3.00549 D27 0.54885 0.00713 0.04126 0.00405 0.04699 0.59584 D28 -2.45888 0.00284 0.01541 -0.08213 -0.06232 -2.52120 D29 -1.39320 -0.00043 0.01823 0.14545 -3.09552 1.79447 D30 1.88225 -0.00472 -0.00761 0.05927 3.07836 -1.32258 Item Value Threshold Converged? Maximum Force 0.054778 0.000450 NO RMS Force 0.012144 0.000300 NO Maximum Displacement 0.744161 0.001800 NO RMS Displacement 0.167312 0.001200 NO Predicted change in Energy=-3.332959D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930764 1.531135 -4.284218 2 1 0 -2.747834 2.035517 -4.772435 3 1 0 -1.367937 0.839251 -4.888626 4 6 0 -1.633238 1.770055 -3.022654 5 6 0 -0.436748 1.208518 -2.242361 6 1 0 -2.209370 2.510543 -2.485519 7 6 0 -0.627012 0.655332 -0.804791 8 1 0 0.113283 0.488051 -2.851473 9 1 0 0.227076 2.072629 -2.151566 10 6 0 -0.485224 -1.083632 -0.509431 11 1 0 0.170948 1.137338 -0.197868 12 1 0 -1.594119 0.877975 -0.383638 13 1 0 -0.195418 -0.747328 0.566284 14 6 0 -1.156357 -1.515649 -1.560521 15 1 0 -1.493851 -0.846621 -2.314607 16 1 0 -1.429933 -2.549860 -1.726400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077201 0.000000 3 H 1.077398 1.829937 0.000000 4 C 1.318009 2.091537 2.102054 0.000000 5 C 2.550557 3.525098 2.829520 1.534851 0.000000 6 H 2.066926 2.396994 3.045678 1.081095 2.212822 7 C 3.817488 4.705847 4.154576 2.678435 1.552039 8 H 2.705348 3.777662 2.543097 2.173285 1.092073 9 H 3.081833 3.964899 3.399528 2.076322 1.093433 10 C 4.814106 5.746451 4.863539 3.972122 2.873908 11 H 4.611998 5.500243 4.945729 3.410987 2.134084 12 H 3.969190 4.683215 4.510828 2.785990 2.214411 13 H 5.632955 6.539187 5.800695 4.613568 3.431044 14 C 4.159462 5.045787 4.082475 3.627822 2.898936 15 H 3.118330 3.990001 3.079544 2.714360 2.312203 16 H 4.842291 5.660466 4.635686 4.514783 3.921484 6 7 8 9 10 6 H 0.000000 7 C 2.961505 0.000000 8 H 3.101469 2.182872 0.000000 9 H 2.497911 2.133542 1.736003 0.000000 10 C 4.449236 1.769558 2.883325 3.628493 0.000000 11 H 3.575605 1.112397 2.732494 2.166761 2.336737 12 H 2.731614 1.078070 3.026132 2.805266 2.256850 13 H 4.897267 2.008376 3.647262 3.939208 1.163722 14 C 4.263177 2.358917 2.700622 3.890882 1.319792 15 H 3.436820 2.299308 2.156955 3.392668 2.081386 16 H 5.176047 3.430350 3.588344 4.928879 2.126809 11 12 13 14 15 11 H 0.000000 12 H 1.793666 0.000000 13 H 2.066427 2.345277 0.000000 14 C 3.264491 2.702984 2.457035 0.000000 15 H 3.344882 2.590931 3.161538 1.063084 0.000000 16 H 4.300542 3.685108 3.166946 1.082567 1.803080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514947 0.673491 0.004595 2 1 0 -3.398438 0.849139 -0.586126 3 1 0 -2.379462 1.312214 0.861603 4 6 0 -1.664411 -0.285404 -0.302420 5 6 0 -0.434298 -0.712387 0.510154 6 1 0 -1.883264 -0.920808 -1.149256 7 6 0 0.920824 -0.978033 -0.198295 8 1 0 -0.287499 -0.044597 1.361699 9 1 0 -0.743837 -1.666814 0.944721 10 6 0 2.269567 0.141891 0.042533 11 1 0 1.264849 -1.962791 0.188129 12 1 0 0.844033 -1.011505 -1.273106 13 1 0 2.920406 -0.790428 -0.205339 14 6 0 1.600338 1.275855 -0.047499 15 1 0 0.539724 1.288081 -0.118885 16 1 0 2.061048 2.255027 -0.077838 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8455367 1.9224352 1.6125377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6722215830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.572357182 A.U. after 14 cycles Convg = 0.7702D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616843 -0.002476138 0.000027583 2 1 0.002194217 -0.001540476 0.001242968 3 1 -0.001261595 0.000437277 0.001733984 4 6 0.000936127 -0.003504171 0.011704004 5 6 0.008168523 0.006591324 -0.015918132 6 1 -0.000134938 -0.004100207 0.000496037 7 6 0.031973493 -0.008318450 0.018408920 8 1 -0.005167304 0.002353401 0.002242926 9 1 0.000252263 -0.003880933 0.001219987 10 6 -0.023414940 0.156408371 0.003007494 11 1 -0.017287484 -0.006739730 -0.003632473 12 1 -0.001362830 0.005645451 0.000837598 13 1 -0.004609026 -0.073693737 -0.038904301 14 6 0.003588823 -0.068166346 0.020813969 15 1 0.002147985 -0.000283382 -0.005236119 16 1 0.002359843 0.001267746 0.001955556 ------------------------------------------------------------------- Cartesian Forces: Max 0.156408371 RMS 0.028705226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039242505 RMS 0.009062580 Search for a local minimum. Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.50D-02 DEPred=-3.33D-01 R= 4.50D-02 Trust test= 4.50D-02 RLast= 4.45D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00694 0.01757 0.02106 0.02256 Eigenvalues --- 0.02914 0.03040 0.03191 0.03197 0.03807 Eigenvalues --- 0.04388 0.04669 0.08254 0.08717 0.10356 Eigenvalues --- 0.13336 0.13689 0.14692 0.15924 0.15948 Eigenvalues --- 0.15999 0.16007 0.16060 0.16333 0.21985 Eigenvalues --- 0.22212 0.27086 0.29869 0.32831 0.35178 Eigenvalues --- 0.35422 0.35593 0.36347 0.36677 0.36784 Eigenvalues --- 0.36801 0.37565 0.48429 0.62822 0.62987 Eigenvalues --- 0.79067 0.97367 RFO step: Lambda=-2.05702200D-02 EMin= 2.84284672D-03 Quartic linear search produced a step of -0.19349. Iteration 1 RMS(Cart)= 0.07333196 RMS(Int)= 0.09592758 Iteration 2 RMS(Cart)= 0.00509078 RMS(Int)= 0.09287156 Iteration 3 RMS(Cart)= 0.00190094 RMS(Int)= 0.09165602 Iteration 4 RMS(Cart)= 0.00104239 RMS(Int)= 0.09099055 Iteration 5 RMS(Cart)= 0.00087657 RMS(Int)= 0.09052110 Iteration 6 RMS(Cart)= 0.00082568 RMS(Int)= 0.09013670 Iteration 7 RMS(Cart)= 0.00078827 RMS(Int)= 0.08979993 Iteration 8 RMS(Cart)= 0.00075311 RMS(Int)= 0.08949703 Iteration 9 RMS(Cart)= 0.00071926 RMS(Int)= 0.08922209 Iteration 10 RMS(Cart)= 0.00068675 RMS(Int)= 0.08897185 Iteration 11 RMS(Cart)= 0.00065557 RMS(Int)= 0.08874404 Iteration 12 RMS(Cart)= 0.00062571 RMS(Int)= 0.08853677 Iteration 13 RMS(Cart)= 0.00059715 RMS(Int)= 0.08834834 Iteration 14 RMS(Cart)= 0.00056984 RMS(Int)= 0.08817722 Iteration 15 RMS(Cart)= 0.00054375 RMS(Int)= 0.08802199 Iteration 16 RMS(Cart)= 0.00051883 RMS(Int)= 0.08788132 Iteration 17 RMS(Cart)= 0.00049504 RMS(Int)= 0.08775400 Iteration 18 RMS(Cart)= 0.00047234 RMS(Int)= 0.08763889 Iteration 19 RMS(Cart)= 0.00045069 RMS(Int)= 0.08753495 Iteration 20 RMS(Cart)= 0.00043003 RMS(Int)= 0.08744122 Iteration 21 RMS(Cart)= 0.00041033 RMS(Int)= 0.08735680 Iteration 22 RMS(Cart)= 0.00039156 RMS(Int)= 0.08728088 Iteration 23 RMS(Cart)= 0.00037365 RMS(Int)= 0.08721270 Iteration 24 RMS(Cart)= 0.00035659 RMS(Int)= 0.08715158 Iteration 25 RMS(Cart)= 0.00034033 RMS(Int)= 0.08709688 Iteration 26 RMS(Cart)= 0.00032483 RMS(Int)= 0.08704801 Iteration 27 RMS(Cart)= 0.00031005 RMS(Int)= 0.08700445 Iteration 28 RMS(Cart)= 0.00029597 RMS(Int)= 0.08696570 Iteration 29 RMS(Cart)= 0.00028256 RMS(Int)= 0.08693132 Iteration 30 RMS(Cart)= 0.00026977 RMS(Int)= 0.08690090 Iteration 31 RMS(Cart)= 0.00025758 RMS(Int)= 0.08687406 Iteration 32 RMS(Cart)= 0.00024596 RMS(Int)= 0.08685047 Iteration 33 RMS(Cart)= 0.00023488 RMS(Int)= 0.08682980 Iteration 34 RMS(Cart)= 0.00022432 RMS(Int)= 0.08681179 Iteration 35 RMS(Cart)= 0.00021425 RMS(Int)= 0.08679616 Iteration 36 RMS(Cart)= 0.00020465 RMS(Int)= 0.08678268 Iteration 37 RMS(Cart)= 0.00019550 RMS(Int)= 0.08677115 Iteration 38 RMS(Cart)= 0.00018677 RMS(Int)= 0.08676135 Iteration 39 RMS(Cart)= 0.00017844 RMS(Int)= 0.08675311 Iteration 40 RMS(Cart)= 0.00017050 RMS(Int)= 0.08674628 Iteration 41 RMS(Cart)= 0.00016292 RMS(Int)= 0.08674070 Iteration 42 RMS(Cart)= 0.00015570 RMS(Int)= 0.08673624 Iteration 43 RMS(Cart)= 0.00014880 RMS(Int)= 0.08673278 Iteration 44 RMS(Cart)= 0.00014222 RMS(Int)= 0.08673020 Iteration 45 RMS(Cart)= 0.00013594 RMS(Int)= 0.08672842 Iteration 46 RMS(Cart)= 0.00012994 RMS(Int)= 0.08672734 Iteration 47 RMS(Cart)= 0.00012422 RMS(Int)= 0.08672687 Iteration 48 RMS(Cart)= 0.00011876 RMS(Int)= 0.08672694 Iteration 49 RMS(Cart)= 0.00011354 RMS(Int)= 0.08672750 Iteration 50 RMS(Cart)= 0.00010856 RMS(Int)= 0.08672846 Iteration 51 RMS(Cart)= 0.00010381 RMS(Int)= 0.08672979 Iteration 52 RMS(Cart)= 0.00009927 RMS(Int)= 0.08673144 Iteration 53 RMS(Cart)= 0.00009493 RMS(Int)= 0.08673335 Iteration 54 RMS(Cart)= 0.00009079 RMS(Int)= 0.08673549 Iteration 55 RMS(Cart)= 0.00008683 RMS(Int)= 0.08673782 Iteration 56 RMS(Cart)= 0.00008305 RMS(Int)= 0.08674032 Iteration 57 RMS(Cart)= 0.00007943 RMS(Int)= 0.08674294 Iteration 58 RMS(Cart)= 0.00007598 RMS(Int)= 0.08674568 Iteration 59 RMS(Cart)= 0.00007268 RMS(Int)= 0.08674850 Iteration 60 RMS(Cart)= 0.00006953 RMS(Int)= 0.08675138 Iteration 61 RMS(Cart)= 0.00006652 RMS(Int)= 0.08675431 Iteration 62 RMS(Cart)= 0.00006364 RMS(Int)= 0.08675727 Iteration 63 RMS(Cart)= 0.00006089 RMS(Int)= 0.08676024 Iteration 64 RMS(Cart)= 0.00005826 RMS(Int)= 0.08676322 Iteration 65 RMS(Cart)= 0.00005574 RMS(Int)= 0.08676619 Iteration 66 RMS(Cart)= 0.00005333 RMS(Int)= 0.08676915 Iteration 67 RMS(Cart)= 0.00005103 RMS(Int)= 0.08677208 Iteration 68 RMS(Cart)= 0.00004884 RMS(Int)= 0.08677497 Iteration 69 RMS(Cart)= 0.00004673 RMS(Int)= 0.08677783 Iteration 70 RMS(Cart)= 0.00004472 RMS(Int)= 0.08678064 Iteration 71 RMS(Cart)= 0.00004280 RMS(Int)= 0.08678341 Iteration 72 RMS(Cart)= 0.00004096 RMS(Int)= 0.08678612 Iteration 73 RMS(Cart)= 0.00003920 RMS(Int)= 0.08678878 Iteration 74 RMS(Cart)= 0.00003752 RMS(Int)= 0.08679137 Iteration 75 RMS(Cart)= 0.00003591 RMS(Int)= 0.08679391 Iteration 76 RMS(Cart)= 0.00003437 RMS(Int)= 0.08679639 Iteration 77 RMS(Cart)= 0.00003290 RMS(Int)= 0.08679880 Iteration 78 RMS(Cart)= 0.00003149 RMS(Int)= 0.08680115 Iteration 79 RMS(Cart)= 0.00003014 RMS(Int)= 0.08680343 Iteration 80 RMS(Cart)= 0.00002885 RMS(Int)= 0.08680565 Iteration 81 RMS(Cart)= 0.00002761 RMS(Int)= 0.08680781 Iteration 82 RMS(Cart)= 0.00002643 RMS(Int)= 0.08680990 Iteration 83 RMS(Cart)= 0.00002530 RMS(Int)= 0.08681192 Iteration 84 RMS(Cart)= 0.00002422 RMS(Int)= 0.08681389 Iteration 85 RMS(Cart)= 0.00002319 RMS(Int)= 0.08681579 Iteration 86 RMS(Cart)= 0.00002220 RMS(Int)= 0.08681763 Iteration 87 RMS(Cart)= 0.00002125 RMS(Int)= 0.08681941 Iteration 88 RMS(Cart)= 0.00002034 RMS(Int)= 0.08682113 Iteration 89 RMS(Cart)= 0.00001948 RMS(Int)= 0.08682279 Iteration 90 RMS(Cart)= 0.00001865 RMS(Int)= 0.08682440 Iteration 91 RMS(Cart)= 0.00001785 RMS(Int)= 0.08682595 Iteration 92 RMS(Cart)= 0.00001709 RMS(Int)= 0.08682744 Iteration 93 RMS(Cart)= 0.00001636 RMS(Int)= 0.08682888 Iteration 94 RMS(Cart)= 0.00001567 RMS(Int)= 0.08683028 Iteration 95 RMS(Cart)= 0.00001500 RMS(Int)= 0.08683162 Iteration 96 RMS(Cart)= 0.00001436 RMS(Int)= 0.08683291 Iteration 97 RMS(Cart)= 0.00001375 RMS(Int)= 0.08683415 Iteration 98 RMS(Cart)= 0.00001316 RMS(Int)= 0.08683535 Iteration 99 RMS(Cart)= 0.00001260 RMS(Int)= 0.08683651 Iteration100 RMS(Cart)= 0.00001207 RMS(Int)= 0.08683762 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.06706310 RMS(Int)= 0.09484066 Iteration 2 RMS(Cart)= 0.00487708 RMS(Int)= 0.09190074 Iteration 3 RMS(Cart)= 0.00183313 RMS(Int)= 0.09077614 Iteration 4 RMS(Cart)= 0.00095649 RMS(Int)= 0.09019150 Iteration 5 RMS(Cart)= 0.00078415 RMS(Int)= 0.08979542 Iteration 6 RMS(Cart)= 0.00073629 RMS(Int)= 0.08947797 Iteration 7 RMS(Cart)= 0.00070357 RMS(Int)= 0.08920237 Iteration 8 RMS(Cart)= 0.00067319 RMS(Int)= 0.08895533 Iteration 9 RMS(Cart)= 0.00064399 RMS(Int)= 0.08873137 Iteration 10 RMS(Cart)= 0.00061591 RMS(Int)= 0.08852761 Iteration 11 RMS(Cart)= 0.00058895 RMS(Int)= 0.08834212 Iteration 12 RMS(Cart)= 0.00056311 RMS(Int)= 0.08817336 Iteration 13 RMS(Cart)= 0.00053834 RMS(Int)= 0.08801994 Iteration 14 RMS(Cart)= 0.00051462 RMS(Int)= 0.08788064 Iteration 15 RMS(Cart)= 0.00049193 RMS(Int)= 0.08775428 Iteration 16 RMS(Cart)= 0.00047021 RMS(Int)= 0.08763982 Iteration 17 RMS(Cart)= 0.00044944 RMS(Int)= 0.08753625 Iteration 18 RMS(Cart)= 0.00042958 RMS(Int)= 0.08744267 Iteration 19 RMS(Cart)= 0.00041060 RMS(Int)= 0.08735823 Iteration 20 RMS(Cart)= 0.00039246 RMS(Int)= 0.08728215 Iteration 21 RMS(Cart)= 0.00037513 RMS(Int)= 0.08721371 Iteration 22 RMS(Cart)= 0.00035857 RMS(Int)= 0.08715225 Iteration 23 RMS(Cart)= 0.00034276 RMS(Int)= 0.08709715 Iteration 24 RMS(Cart)= 0.00032766 RMS(Int)= 0.08704785 Iteration 25 RMS(Cart)= 0.00031323 RMS(Int)= 0.08700383 Iteration 26 RMS(Cart)= 0.00029946 RMS(Int)= 0.08696463 Iteration 27 RMS(Cart)= 0.00028631 RMS(Int)= 0.08692979 Iteration 28 RMS(Cart)= 0.00027375 RMS(Int)= 0.08689893 Iteration 29 RMS(Cart)= 0.00026175 RMS(Int)= 0.08687168 Iteration 30 RMS(Cart)= 0.00025030 RMS(Int)= 0.08684770 Iteration 31 RMS(Cart)= 0.00023936 RMS(Int)= 0.08682668 Iteration 32 RMS(Cart)= 0.00022891 RMS(Int)= 0.08680835 Iteration 33 RMS(Cart)= 0.00021894 RMS(Int)= 0.08679244 Iteration 34 RMS(Cart)= 0.00020941 RMS(Int)= 0.08677873 Iteration 35 RMS(Cart)= 0.00020031 RMS(Int)= 0.08676699 Iteration 36 RMS(Cart)= 0.00019162 RMS(Int)= 0.08675703 Iteration 37 RMS(Cart)= 0.00018331 RMS(Int)= 0.08674867 Iteration 38 RMS(Cart)= 0.00017538 RMS(Int)= 0.08674175 Iteration 39 RMS(Cart)= 0.00016780 RMS(Int)= 0.08673613 Iteration 40 RMS(Cart)= 0.00016056 RMS(Int)= 0.08673166 Iteration 41 RMS(Cart)= 0.00015364 RMS(Int)= 0.08672822 Iteration 42 RMS(Cart)= 0.00014703 RMS(Int)= 0.08672570 Iteration 43 RMS(Cart)= 0.00014071 RMS(Int)= 0.08672401 Iteration 44 RMS(Cart)= 0.00013467 RMS(Int)= 0.08672304 Iteration 45 RMS(Cart)= 0.00012889 RMS(Int)= 0.08672272 Iteration 46 RMS(Cart)= 0.00012337 RMS(Int)= 0.08672297 Iteration 47 RMS(Cart)= 0.00011810 RMS(Int)= 0.08672371 Iteration 48 RMS(Cart)= 0.00011305 RMS(Int)= 0.08672489 Iteration 49 RMS(Cart)= 0.00010823 RMS(Int)= 0.08672646 Iteration 50 RMS(Cart)= 0.00010362 RMS(Int)= 0.08672835 Iteration 51 RMS(Cart)= 0.00009920 RMS(Int)= 0.08673053 Iteration 52 RMS(Cart)= 0.00009499 RMS(Int)= 0.08673295 Iteration 53 RMS(Cart)= 0.00009095 RMS(Int)= 0.08673558 Iteration 54 RMS(Cart)= 0.00008709 RMS(Int)= 0.08673838 Iteration 55 RMS(Cart)= 0.00008340 RMS(Int)= 0.08674133 Iteration 56 RMS(Cart)= 0.00007986 RMS(Int)= 0.08674439 Iteration 57 RMS(Cart)= 0.00007648 RMS(Int)= 0.08674754 Iteration 58 RMS(Cart)= 0.00007325 RMS(Int)= 0.08675076 Iteration 59 RMS(Cart)= 0.00007015 RMS(Int)= 0.08675403 Iteration 60 RMS(Cart)= 0.00006719 RMS(Int)= 0.08675733 Iteration 61 RMS(Cart)= 0.00006436 RMS(Int)= 0.08676066 Iteration 62 RMS(Cart)= 0.00006165 RMS(Int)= 0.08676399 Iteration 63 RMS(Cart)= 0.00005905 RMS(Int)= 0.08676731 Iteration 64 RMS(Cart)= 0.00005657 RMS(Int)= 0.08677062 Iteration 65 RMS(Cart)= 0.00005419 RMS(Int)= 0.08677389 Iteration 66 RMS(Cart)= 0.00005191 RMS(Int)= 0.08677714 Iteration 67 RMS(Cart)= 0.00004973 RMS(Int)= 0.08678034 Iteration 68 RMS(Cart)= 0.00004764 RMS(Int)= 0.08678350 Iteration 69 RMS(Cart)= 0.00004564 RMS(Int)= 0.08678661 Iteration 70 RMS(Cart)= 0.00004373 RMS(Int)= 0.08678966 Iteration 71 RMS(Cart)= 0.00004190 RMS(Int)= 0.08679265 Iteration 72 RMS(Cart)= 0.00004014 RMS(Int)= 0.08679557 Iteration 73 RMS(Cart)= 0.00003846 RMS(Int)= 0.08679844 Iteration 74 RMS(Cart)= 0.00003685 RMS(Int)= 0.08680123 Iteration 75 RMS(Cart)= 0.00003531 RMS(Int)= 0.08680396 Iteration 76 RMS(Cart)= 0.00003384 RMS(Int)= 0.08680662 Iteration 77 RMS(Cart)= 0.00003242 RMS(Int)= 0.08680921 Iteration 78 RMS(Cart)= 0.00003107 RMS(Int)= 0.08681172 Iteration 79 RMS(Cart)= 0.00002977 RMS(Int)= 0.08681417 Iteration 80 RMS(Cart)= 0.00002853 RMS(Int)= 0.08681655 Iteration 81 RMS(Cart)= 0.00002734 RMS(Int)= 0.08681886 Iteration 82 RMS(Cart)= 0.00002620 RMS(Int)= 0.08682110 Iteration 83 RMS(Cart)= 0.00002511 RMS(Int)= 0.08682327 Iteration 84 RMS(Cart)= 0.00002406 RMS(Int)= 0.08682537 Iteration 85 RMS(Cart)= 0.00002306 RMS(Int)= 0.08682740 Iteration 86 RMS(Cart)= 0.00002210 RMS(Int)= 0.08682937 Iteration 87 RMS(Cart)= 0.00002118 RMS(Int)= 0.08683128 Iteration 88 RMS(Cart)= 0.00002030 RMS(Int)= 0.08683312 Iteration 89 RMS(Cart)= 0.00001946 RMS(Int)= 0.08683490 Iteration 90 RMS(Cart)= 0.00001865 RMS(Int)= 0.08683663 Iteration 91 RMS(Cart)= 0.00001787 RMS(Int)= 0.08683829 Iteration 92 RMS(Cart)= 0.00001713 RMS(Int)= 0.08683989 Iteration 93 RMS(Cart)= 0.00001642 RMS(Int)= 0.08684144 Iteration 94 RMS(Cart)= 0.00001574 RMS(Int)= 0.08684294 Iteration 95 RMS(Cart)= 0.00001508 RMS(Int)= 0.08684438 Iteration 96 RMS(Cart)= 0.00001446 RMS(Int)= 0.08684577 Iteration 97 RMS(Cart)= 0.00001386 RMS(Int)= 0.08684711 Iteration 98 RMS(Cart)= 0.00001328 RMS(Int)= 0.08684840 Iteration 99 RMS(Cart)= 0.00001273 RMS(Int)= 0.08684964 Iteration100 RMS(Cart)= 0.00001220 RMS(Int)= 0.08685084 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.06092794 RMS(Int)= 0.09386134 Iteration 2 RMS(Cart)= 0.00470962 RMS(Int)= 0.09103033 Iteration 3 RMS(Cart)= 0.00176978 RMS(Int)= 0.08998886 Iteration 4 RMS(Cart)= 0.00087570 RMS(Int)= 0.08947729 Iteration 5 RMS(Cart)= 0.00069509 RMS(Int)= 0.08914730 Iteration 6 RMS(Cart)= 0.00064953 RMS(Int)= 0.08889011 Iteration 7 RMS(Cart)= 0.00062103 RMS(Int)= 0.08866954 Iteration 8 RMS(Cart)= 0.00059503 RMS(Int)= 0.08847278 Iteration 9 RMS(Cart)= 0.00057009 RMS(Int)= 0.08829471 Iteration 10 RMS(Cart)= 0.00054610 RMS(Int)= 0.08813281 Iteration 11 RMS(Cart)= 0.00052305 RMS(Int)= 0.08798547 Iteration 12 RMS(Cart)= 0.00050091 RMS(Int)= 0.08785144 Iteration 13 RMS(Cart)= 0.00047967 RMS(Int)= 0.08772961 Iteration 14 RMS(Cart)= 0.00045930 RMS(Int)= 0.08761902 Iteration 15 RMS(Cart)= 0.00043978 RMS(Int)= 0.08751874 Iteration 16 RMS(Cart)= 0.00042106 RMS(Int)= 0.08742793 Iteration 17 RMS(Cart)= 0.00040314 RMS(Int)= 0.08734582 Iteration 18 RMS(Cart)= 0.00038597 RMS(Int)= 0.08727168 Iteration 19 RMS(Cart)= 0.00036953 RMS(Int)= 0.08720484 Iteration 20 RMS(Cart)= 0.00035379 RMS(Int)= 0.08714469 Iteration 21 RMS(Cart)= 0.00033872 RMS(Int)= 0.08709066 Iteration 22 RMS(Cart)= 0.00032430 RMS(Int)= 0.08704222 Iteration 23 RMS(Cart)= 0.00031051 RMS(Int)= 0.08699888 Iteration 24 RMS(Cart)= 0.00029730 RMS(Int)= 0.08696020 Iteration 25 RMS(Cart)= 0.00028467 RMS(Int)= 0.08692577 Iteration 26 RMS(Cart)= 0.00027258 RMS(Int)= 0.08689521 Iteration 27 RMS(Cart)= 0.00026102 RMS(Int)= 0.08686816 Iteration 28 RMS(Cart)= 0.00024996 RMS(Int)= 0.08684432 Iteration 29 RMS(Cart)= 0.00023937 RMS(Int)= 0.08682338 Iteration 30 RMS(Cart)= 0.00022925 RMS(Int)= 0.08680509 Iteration 31 RMS(Cart)= 0.00021956 RMS(Int)= 0.08678918 Iteration 32 RMS(Cart)= 0.00021030 RMS(Int)= 0.08677545 Iteration 33 RMS(Cart)= 0.00020143 RMS(Int)= 0.08676367 Iteration 34 RMS(Cart)= 0.00019295 RMS(Int)= 0.08675366 Iteration 35 RMS(Cart)= 0.00018483 RMS(Int)= 0.08674525 Iteration 36 RMS(Cart)= 0.00017706 RMS(Int)= 0.08673827 Iteration 37 RMS(Cart)= 0.00016963 RMS(Int)= 0.08673259 Iteration 38 RMS(Cart)= 0.00016252 RMS(Int)= 0.08672807 Iteration 39 RMS(Cart)= 0.00015571 RMS(Int)= 0.08672459 Iteration 40 RMS(Cart)= 0.00014920 RMS(Int)= 0.08672205 Iteration 41 RMS(Cart)= 0.00014297 RMS(Int)= 0.08672033 Iteration 42 RMS(Cart)= 0.00013700 RMS(Int)= 0.08671936 Iteration 43 RMS(Cart)= 0.00013129 RMS(Int)= 0.08671904 Iteration 44 RMS(Cart)= 0.00012582 RMS(Int)= 0.08671930 Iteration 45 RMS(Cart)= 0.00012058 RMS(Int)= 0.08672007 Iteration 46 RMS(Cart)= 0.00011557 RMS(Int)= 0.08672130 Iteration 47 RMS(Cart)= 0.00011077 RMS(Int)= 0.08672292 Iteration 48 RMS(Cart)= 0.00010618 RMS(Int)= 0.08672489 Iteration 49 RMS(Cart)= 0.00010178 RMS(Int)= 0.08672715 Iteration 50 RMS(Cart)= 0.00009756 RMS(Int)= 0.08672966 Iteration 51 RMS(Cart)= 0.00009353 RMS(Int)= 0.08673240 Iteration 52 RMS(Cart)= 0.00008966 RMS(Int)= 0.08673531 Iteration 53 RMS(Cart)= 0.00008596 RMS(Int)= 0.08673838 Iteration 54 RMS(Cart)= 0.00008241 RMS(Int)= 0.08674158 Iteration 55 RMS(Cart)= 0.00007901 RMS(Int)= 0.08674487 Iteration 56 RMS(Cart)= 0.00007576 RMS(Int)= 0.08674824 Iteration 57 RMS(Cart)= 0.00007264 RMS(Int)= 0.08675167 Iteration 58 RMS(Cart)= 0.00006965 RMS(Int)= 0.08675514 Iteration 59 RMS(Cart)= 0.00006679 RMS(Int)= 0.08675864 Iteration 60 RMS(Cart)= 0.00006405 RMS(Int)= 0.08676215 Iteration 61 RMS(Cart)= 0.00006142 RMS(Int)= 0.08676565 Iteration 62 RMS(Cart)= 0.00005890 RMS(Int)= 0.08676914 Iteration 63 RMS(Cart)= 0.00005648 RMS(Int)= 0.08677261 Iteration 64 RMS(Cart)= 0.00005417 RMS(Int)= 0.08677605 Iteration 65 RMS(Cart)= 0.00005195 RMS(Int)= 0.08677945 Iteration 66 RMS(Cart)= 0.00004983 RMS(Int)= 0.08678280 Iteration 67 RMS(Cart)= 0.00004779 RMS(Int)= 0.08678611 Iteration 68 RMS(Cart)= 0.00004584 RMS(Int)= 0.08678936 Iteration 69 RMS(Cart)= 0.00004396 RMS(Int)= 0.08679255 Iteration 70 RMS(Cart)= 0.00004217 RMS(Int)= 0.08679567 Iteration 71 RMS(Cart)= 0.00004045 RMS(Int)= 0.08679874 Iteration 72 RMS(Cart)= 0.00003880 RMS(Int)= 0.08680173 Iteration 73 RMS(Cart)= 0.00003722 RMS(Int)= 0.08680466 Iteration 74 RMS(Cart)= 0.00003570 RMS(Int)= 0.08680751 Iteration 75 RMS(Cart)= 0.00003425 RMS(Int)= 0.08681030 Iteration 76 RMS(Cart)= 0.00003285 RMS(Int)= 0.08681301 Iteration 77 RMS(Cart)= 0.00003151 RMS(Int)= 0.08681565 Iteration 78 RMS(Cart)= 0.00003023 RMS(Int)= 0.08681822 Iteration 79 RMS(Cart)= 0.00002900 RMS(Int)= 0.08682072 Iteration 80 RMS(Cart)= 0.00002782 RMS(Int)= 0.08682314 Iteration 81 RMS(Cart)= 0.00002669 RMS(Int)= 0.08682550 Iteration 82 RMS(Cart)= 0.00002561 RMS(Int)= 0.08682778 Iteration 83 RMS(Cart)= 0.00002457 RMS(Int)= 0.08682999 Iteration 84 RMS(Cart)= 0.00002357 RMS(Int)= 0.08683214 Iteration 85 RMS(Cart)= 0.00002261 RMS(Int)= 0.08683422 Iteration 86 RMS(Cart)= 0.00002169 RMS(Int)= 0.08683623 Iteration 87 RMS(Cart)= 0.00002081 RMS(Int)= 0.08683818 Iteration 88 RMS(Cart)= 0.00001997 RMS(Int)= 0.08684006 Iteration 89 RMS(Cart)= 0.00001916 RMS(Int)= 0.08684189 Iteration 90 RMS(Cart)= 0.00001838 RMS(Int)= 0.08684365 Iteration 91 RMS(Cart)= 0.00001764 RMS(Int)= 0.08684535 Iteration 92 RMS(Cart)= 0.00001692 RMS(Int)= 0.08684699 Iteration 93 RMS(Cart)= 0.00001624 RMS(Int)= 0.08684858 Iteration 94 RMS(Cart)= 0.00001558 RMS(Int)= 0.08685011 Iteration 95 RMS(Cart)= 0.00001495 RMS(Int)= 0.08685159 Iteration 96 RMS(Cart)= 0.00001434 RMS(Int)= 0.08685302 Iteration 97 RMS(Cart)= 0.00001376 RMS(Int)= 0.08685440 Iteration 98 RMS(Cart)= 0.00001321 RMS(Int)= 0.08685573 Iteration 99 RMS(Cart)= 0.00001267 RMS(Int)= 0.08685701 Iteration100 RMS(Cart)= 0.00001216 RMS(Int)= 0.08685824 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.05497127 RMS(Int)= 0.09299022 Iteration 2 RMS(Cart)= 0.00458019 RMS(Int)= 0.09026096 Iteration 3 RMS(Cart)= 0.00171072 RMS(Int)= 0.08929463 Iteration 4 RMS(Cart)= 0.00080031 RMS(Int)= 0.08884825 Iteration 5 RMS(Cart)= 0.00060949 RMS(Int)= 0.08857694 Iteration 6 RMS(Cart)= 0.00056540 RMS(Int)= 0.08837318 Iteration 7 RMS(Cart)= 0.00054069 RMS(Int)= 0.08820140 Iteration 8 RMS(Cart)= 0.00051869 RMS(Int)= 0.08804922 Iteration 9 RMS(Cart)= 0.00049766 RMS(Int)= 0.08791185 Iteration 10 RMS(Cart)= 0.00047743 RMS(Int)= 0.08778710 Iteration 11 RMS(Cart)= 0.00045797 RMS(Int)= 0.08767362 Iteration 12 RMS(Cart)= 0.00043927 RMS(Int)= 0.08757042 Iteration 13 RMS(Cart)= 0.00042130 RMS(Int)= 0.08747667 Iteration 14 RMS(Cart)= 0.00040405 RMS(Int)= 0.08739159 Iteration 15 RMS(Cart)= 0.00038748 RMS(Int)= 0.08731448 Iteration 16 RMS(Cart)= 0.00037158 RMS(Int)= 0.08724471 Iteration 17 RMS(Cart)= 0.00035632 RMS(Int)= 0.08718167 Iteration 18 RMS(Cart)= 0.00034169 RMS(Int)= 0.08712481 Iteration 19 RMS(Cart)= 0.00032765 RMS(Int)= 0.08707362 Iteration 20 RMS(Cart)= 0.00031419 RMS(Int)= 0.08702762 Iteration 21 RMS(Cart)= 0.00030128 RMS(Int)= 0.08698637 Iteration 22 RMS(Cart)= 0.00028891 RMS(Int)= 0.08694947 Iteration 23 RMS(Cart)= 0.00027704 RMS(Int)= 0.08691655 Iteration 24 RMS(Cart)= 0.00026567 RMS(Int)= 0.08688725 Iteration 25 RMS(Cart)= 0.00025477 RMS(Int)= 0.08686127 Iteration 26 RMS(Cart)= 0.00024433 RMS(Int)= 0.08683830 Iteration 27 RMS(Cart)= 0.00023432 RMS(Int)= 0.08681809 Iteration 28 RMS(Cart)= 0.00022472 RMS(Int)= 0.08680038 Iteration 29 RMS(Cart)= 0.00021553 RMS(Int)= 0.08678494 Iteration 30 RMS(Cart)= 0.00020671 RMS(Int)= 0.08677156 Iteration 31 RMS(Cart)= 0.00019827 RMS(Int)= 0.08676006 Iteration 32 RMS(Cart)= 0.00019017 RMS(Int)= 0.08675026 Iteration 33 RMS(Cart)= 0.00018242 RMS(Int)= 0.08674199 Iteration 34 RMS(Cart)= 0.00017498 RMS(Int)= 0.08673510 Iteration 35 RMS(Cart)= 0.00016786 RMS(Int)= 0.08672947 Iteration 36 RMS(Cart)= 0.00016103 RMS(Int)= 0.08672496 Iteration 37 RMS(Cart)= 0.00015448 RMS(Int)= 0.08672147 Iteration 38 RMS(Cart)= 0.00014821 RMS(Int)= 0.08671888 Iteration 39 RMS(Cart)= 0.00014220 RMS(Int)= 0.08671710 Iteration 40 RMS(Cart)= 0.00013643 RMS(Int)= 0.08671606 Iteration 41 RMS(Cart)= 0.00013091 RMS(Int)= 0.08671566 Iteration 42 RMS(Cart)= 0.00012561 RMS(Int)= 0.08671583 Iteration 43 RMS(Cart)= 0.00012053 RMS(Int)= 0.08671652 Iteration 44 RMS(Cart)= 0.00011566 RMS(Int)= 0.08671766 Iteration 45 RMS(Cart)= 0.00011099 RMS(Int)= 0.08671919 Iteration 46 RMS(Cart)= 0.00010651 RMS(Int)= 0.08672106 Iteration 47 RMS(Cart)= 0.00010222 RMS(Int)= 0.08672324 Iteration 48 RMS(Cart)= 0.00009810 RMS(Int)= 0.08672568 Iteration 49 RMS(Cart)= 0.00009416 RMS(Int)= 0.08672834 Iteration 50 RMS(Cart)= 0.00009037 RMS(Int)= 0.08673119 Iteration 51 RMS(Cart)= 0.00008674 RMS(Int)= 0.08673419 Iteration 52 RMS(Cart)= 0.00008326 RMS(Int)= 0.08673734 Iteration 53 RMS(Cart)= 0.00007992 RMS(Int)= 0.08674059 Iteration 54 RMS(Cart)= 0.00007671 RMS(Int)= 0.08674392 Iteration 55 RMS(Cart)= 0.00007364 RMS(Int)= 0.08674732 Iteration 56 RMS(Cart)= 0.00007069 RMS(Int)= 0.08675077 Iteration 57 RMS(Cart)= 0.00006786 RMS(Int)= 0.08675425 Iteration 58 RMS(Cart)= 0.00006515 RMS(Int)= 0.08675775 Iteration 59 RMS(Cart)= 0.00006254 RMS(Int)= 0.08676125 Iteration 60 RMS(Cart)= 0.00006004 RMS(Int)= 0.08676475 Iteration 61 RMS(Cart)= 0.00005765 RMS(Int)= 0.08676823 Iteration 62 RMS(Cart)= 0.00005535 RMS(Int)= 0.08677168 Iteration 63 RMS(Cart)= 0.00005314 RMS(Int)= 0.08677511 Iteration 64 RMS(Cart)= 0.00005102 RMS(Int)= 0.08677849 Iteration 65 RMS(Cart)= 0.00004899 RMS(Int)= 0.08678183 Iteration 66 RMS(Cart)= 0.00004704 RMS(Int)= 0.08678512 Iteration 67 RMS(Cart)= 0.00004516 RMS(Int)= 0.08678835 Iteration 68 RMS(Cart)= 0.00004337 RMS(Int)= 0.08679153 Iteration 69 RMS(Cart)= 0.00004164 RMS(Int)= 0.08679464 Iteration 70 RMS(Cart)= 0.00003999 RMS(Int)= 0.08679770 Iteration 71 RMS(Cart)= 0.00003840 RMS(Int)= 0.08680068 Iteration 72 RMS(Cart)= 0.00003687 RMS(Int)= 0.08680360 Iteration 73 RMS(Cart)= 0.00003541 RMS(Int)= 0.08680645 Iteration 74 RMS(Cart)= 0.00003400 RMS(Int)= 0.08680923 Iteration 75 RMS(Cart)= 0.00003265 RMS(Int)= 0.08681194 Iteration 76 RMS(Cart)= 0.00003136 RMS(Int)= 0.08681458 Iteration 77 RMS(Cart)= 0.00003012 RMS(Int)= 0.08681715 Iteration 78 RMS(Cart)= 0.00002892 RMS(Int)= 0.08681965 Iteration 79 RMS(Cart)= 0.00002778 RMS(Int)= 0.08682208 Iteration 80 RMS(Cart)= 0.00002668 RMS(Int)= 0.08682444 Iteration 81 RMS(Cart)= 0.00002562 RMS(Int)= 0.08682674 Iteration 82 RMS(Cart)= 0.00002460 RMS(Int)= 0.08682896 Iteration 83 RMS(Cart)= 0.00002363 RMS(Int)= 0.08683112 Iteration 84 RMS(Cart)= 0.00002270 RMS(Int)= 0.08683321 Iteration 85 RMS(Cart)= 0.00002180 RMS(Int)= 0.08683524 Iteration 86 RMS(Cart)= 0.00002094 RMS(Int)= 0.08683720 Iteration 87 RMS(Cart)= 0.00002011 RMS(Int)= 0.08683911 Iteration 88 RMS(Cart)= 0.00001931 RMS(Int)= 0.08684095 Iteration 89 RMS(Cart)= 0.00001855 RMS(Int)= 0.08684273 Iteration 90 RMS(Cart)= 0.00001782 RMS(Int)= 0.08684445 Iteration 91 RMS(Cart)= 0.00001711 RMS(Int)= 0.08684612 Iteration 92 RMS(Cart)= 0.00001644 RMS(Int)= 0.08684773 Iteration 93 RMS(Cart)= 0.00001579 RMS(Int)= 0.08684929 Iteration 94 RMS(Cart)= 0.00001516 RMS(Int)= 0.08685079 Iteration 95 RMS(Cart)= 0.00001457 RMS(Int)= 0.08685224 Iteration 96 RMS(Cart)= 0.00001399 RMS(Int)= 0.08685365 Iteration 97 RMS(Cart)= 0.00001344 RMS(Int)= 0.08685500 Iteration 98 RMS(Cart)= 0.00001291 RMS(Int)= 0.08685631 Iteration 99 RMS(Cart)= 0.00001240 RMS(Int)= 0.08685757 Iteration100 RMS(Cart)= 0.00001191 RMS(Int)= 0.08685879 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04925789 RMS(Int)= 0.09222755 Iteration 2 RMS(Cart)= 0.00448041 RMS(Int)= 0.08959285 Iteration 3 RMS(Cart)= 0.00165577 RMS(Int)= 0.08869360 Iteration 4 RMS(Cart)= 0.00073072 RMS(Int)= 0.08830443 Iteration 5 RMS(Cart)= 0.00052748 RMS(Int)= 0.08808432 Iteration 6 RMS(Cart)= 0.00048395 RMS(Int)= 0.08792707 Iteration 7 RMS(Cart)= 0.00046257 RMS(Int)= 0.08779775 Iteration 8 RMS(Cart)= 0.00044422 RMS(Int)= 0.08768436 Iteration 9 RMS(Cart)= 0.00042678 RMS(Int)= 0.08758243 Iteration 10 RMS(Cart)= 0.00041001 RMS(Int)= 0.08749002 Iteration 11 RMS(Cart)= 0.00039386 RMS(Int)= 0.08740604 Iteration 12 RMS(Cart)= 0.00037832 RMS(Int)= 0.08732972 Iteration 13 RMS(Cart)= 0.00036338 RMS(Int)= 0.08726043 Iteration 14 RMS(Cart)= 0.00034901 RMS(Int)= 0.08719760 Iteration 15 RMS(Cart)= 0.00033520 RMS(Int)= 0.08714070 Iteration 16 RMS(Cart)= 0.00032192 RMS(Int)= 0.08708927 Iteration 17 RMS(Cart)= 0.00030917 RMS(Int)= 0.08704287 Iteration 18 RMS(Cart)= 0.00029691 RMS(Int)= 0.08700107 Iteration 19 RMS(Cart)= 0.00028514 RMS(Int)= 0.08696351 Iteration 20 RMS(Cart)= 0.00027383 RMS(Int)= 0.08692982 Iteration 21 RMS(Cart)= 0.00026297 RMS(Int)= 0.08689970 Iteration 22 RMS(Cart)= 0.00025255 RMS(Int)= 0.08687282 Iteration 23 RMS(Cart)= 0.00024253 RMS(Int)= 0.08684893 Iteration 24 RMS(Cart)= 0.00023292 RMS(Int)= 0.08682776 Iteration 25 RMS(Cart)= 0.00022369 RMS(Int)= 0.08680907 Iteration 26 RMS(Cart)= 0.00021483 RMS(Int)= 0.08679264 Iteration 27 RMS(Cart)= 0.00020633 RMS(Int)= 0.08677829 Iteration 28 RMS(Cart)= 0.00019816 RMS(Int)= 0.08676581 Iteration 29 RMS(Cart)= 0.00019032 RMS(Int)= 0.08675504 Iteration 30 RMS(Cart)= 0.00018280 RMS(Int)= 0.08674583 Iteration 31 RMS(Cart)= 0.00017558 RMS(Int)= 0.08673803 Iteration 32 RMS(Cart)= 0.00016864 RMS(Int)= 0.08673150 Iteration 33 RMS(Cart)= 0.00016199 RMS(Int)= 0.08672612 Iteration 34 RMS(Cart)= 0.00015560 RMS(Int)= 0.08672180 Iteration 35 RMS(Cart)= 0.00014947 RMS(Int)= 0.08671841 Iteration 36 RMS(Cart)= 0.00014358 RMS(Int)= 0.08671586 Iteration 37 RMS(Cart)= 0.00013793 RMS(Int)= 0.08671408 Iteration 38 RMS(Cart)= 0.00013250 RMS(Int)= 0.08671298 Iteration 39 RMS(Cart)= 0.00012729 RMS(Int)= 0.08671249 Iteration 40 RMS(Cart)= 0.00012229 RMS(Int)= 0.08671255 Iteration 41 RMS(Cart)= 0.00011749 RMS(Int)= 0.08671309 Iteration 42 RMS(Cart)= 0.00011288 RMS(Int)= 0.08671405 Iteration 43 RMS(Cart)= 0.00010845 RMS(Int)= 0.08671540 Iteration 44 RMS(Cart)= 0.00010421 RMS(Int)= 0.08671708 Iteration 45 RMS(Cart)= 0.00010012 RMS(Int)= 0.08671905 Iteration 46 RMS(Cart)= 0.00009621 RMS(Int)= 0.08672127 Iteration 47 RMS(Cart)= 0.00009244 RMS(Int)= 0.08672371 Iteration 48 RMS(Cart)= 0.00008883 RMS(Int)= 0.08672634 Iteration 49 RMS(Cart)= 0.00008536 RMS(Int)= 0.08672913 Iteration 50 RMS(Cart)= 0.00008203 RMS(Int)= 0.08673205 Iteration 51 RMS(Cart)= 0.00007883 RMS(Int)= 0.08673509 Iteration 52 RMS(Cart)= 0.00007575 RMS(Int)= 0.08673821 Iteration 53 RMS(Cart)= 0.00007280 RMS(Int)= 0.08674140 Iteration 54 RMS(Cart)= 0.00006996 RMS(Int)= 0.08674465 Iteration 55 RMS(Cart)= 0.00006724 RMS(Int)= 0.08674793 Iteration 56 RMS(Cart)= 0.00006462 RMS(Int)= 0.08675124 Iteration 57 RMS(Cart)= 0.00006211 RMS(Int)= 0.08675456 Iteration 58 RMS(Cart)= 0.00005969 RMS(Int)= 0.08675788 Iteration 59 RMS(Cart)= 0.00005737 RMS(Int)= 0.08676120 Iteration 60 RMS(Cart)= 0.00005515 RMS(Int)= 0.08676449 Iteration 61 RMS(Cart)= 0.00005300 RMS(Int)= 0.08676776 Iteration 62 RMS(Cart)= 0.00005095 RMS(Int)= 0.08677101 Iteration 63 RMS(Cart)= 0.00004897 RMS(Int)= 0.08677421 Iteration 64 RMS(Cart)= 0.00004707 RMS(Int)= 0.08677737 Iteration 65 RMS(Cart)= 0.00004525 RMS(Int)= 0.08678048 Iteration 66 RMS(Cart)= 0.00004349 RMS(Int)= 0.08678354 Iteration 67 RMS(Cart)= 0.00004181 RMS(Int)= 0.08678655 Iteration 68 RMS(Cart)= 0.00004019 RMS(Int)= 0.08678951 Iteration 69 RMS(Cart)= 0.00003864 RMS(Int)= 0.08679240 Iteration 70 RMS(Cart)= 0.00003714 RMS(Int)= 0.08679523 Iteration 71 RMS(Cart)= 0.00003570 RMS(Int)= 0.08679800 Iteration 72 RMS(Cart)= 0.00003432 RMS(Int)= 0.08680071 Iteration 73 RMS(Cart)= 0.00003300 RMS(Int)= 0.08680335 Iteration 74 RMS(Cart)= 0.00003172 RMS(Int)= 0.08680593 Iteration 75 RMS(Cart)= 0.00003050 RMS(Int)= 0.08680845 Iteration 76 RMS(Cart)= 0.00002932 RMS(Int)= 0.08681089 Iteration 77 RMS(Cart)= 0.00002819 RMS(Int)= 0.08681328 Iteration 78 RMS(Cart)= 0.00002710 RMS(Int)= 0.08681560 Iteration 79 RMS(Cart)= 0.00002605 RMS(Int)= 0.08681785 Iteration 80 RMS(Cart)= 0.00002505 RMS(Int)= 0.08682004 Iteration 81 RMS(Cart)= 0.00002408 RMS(Int)= 0.08682217 Iteration 82 RMS(Cart)= 0.00002315 RMS(Int)= 0.08682424 Iteration 83 RMS(Cart)= 0.00002226 RMS(Int)= 0.08682625 Iteration 84 RMS(Cart)= 0.00002140 RMS(Int)= 0.08682819 Iteration 85 RMS(Cart)= 0.00002058 RMS(Int)= 0.08683008 Iteration 86 RMS(Cart)= 0.00001978 RMS(Int)= 0.08683191 Iteration 87 RMS(Cart)= 0.00001902 RMS(Int)= 0.08683368 Iteration 88 RMS(Cart)= 0.00001829 RMS(Int)= 0.08683540 Iteration 89 RMS(Cart)= 0.00001758 RMS(Int)= 0.08683706 Iteration 90 RMS(Cart)= 0.00001691 RMS(Int)= 0.08683867 Iteration 91 RMS(Cart)= 0.00001626 RMS(Int)= 0.08684022 Iteration 92 RMS(Cart)= 0.00001563 RMS(Int)= 0.08684173 Iteration 93 RMS(Cart)= 0.00001503 RMS(Int)= 0.08684318 Iteration 94 RMS(Cart)= 0.00001445 RMS(Int)= 0.08684459 Iteration 95 RMS(Cart)= 0.00001389 RMS(Int)= 0.08684595 Iteration 96 RMS(Cart)= 0.00001336 RMS(Int)= 0.08684727 Iteration 97 RMS(Cart)= 0.00001285 RMS(Int)= 0.08684854 Iteration 98 RMS(Cart)= 0.00001235 RMS(Int)= 0.08684977 Iteration 99 RMS(Cart)= 0.00001188 RMS(Int)= 0.08685095 Iteration100 RMS(Cart)= 0.00001142 RMS(Int)= 0.08685210 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.04388291 RMS(Int)= 0.09157320 Iteration 2 RMS(Cart)= 0.00440244 RMS(Int)= 0.08902590 Iteration 3 RMS(Cart)= 0.00160474 RMS(Int)= 0.08818562 Iteration 4 RMS(Cart)= 0.00066735 RMS(Int)= 0.08784562 Iteration 5 RMS(Cart)= 0.00044935 RMS(Int)= 0.08766917 Iteration 6 RMS(Cart)= 0.00040517 RMS(Int)= 0.08755148 Iteration 7 RMS(Cart)= 0.00038667 RMS(Int)= 0.08745824 Iteration 8 RMS(Cart)= 0.00037166 RMS(Int)= 0.08737781 Iteration 9 RMS(Cart)= 0.00035750 RMS(Int)= 0.08730600 Iteration 10 RMS(Cart)= 0.00034390 RMS(Int)= 0.08724108 Iteration 11 RMS(Cart)= 0.00033080 RMS(Int)= 0.08718218 Iteration 12 RMS(Cart)= 0.00031818 RMS(Int)= 0.08712872 Iteration 13 RMS(Cart)= 0.00030603 RMS(Int)= 0.08708024 Iteration 14 RMS(Cart)= 0.00029434 RMS(Int)= 0.08703633 Iteration 15 RMS(Cart)= 0.00028309 RMS(Int)= 0.08699663 Iteration 16 RMS(Cart)= 0.00027226 RMS(Int)= 0.08696080 Iteration 17 RMS(Cart)= 0.00026184 RMS(Int)= 0.08692854 Iteration 18 RMS(Cart)= 0.00025181 RMS(Int)= 0.08689954 Iteration 19 RMS(Cart)= 0.00024217 RMS(Int)= 0.08687355 Iteration 20 RMS(Cart)= 0.00023289 RMS(Int)= 0.08685032 Iteration 21 RMS(Cart)= 0.00022397 RMS(Int)= 0.08682961 Iteration 22 RMS(Cart)= 0.00021539 RMS(Int)= 0.08681122 Iteration 23 RMS(Cart)= 0.00020714 RMS(Int)= 0.08679495 Iteration 24 RMS(Cart)= 0.00019920 RMS(Int)= 0.08678061 Iteration 25 RMS(Cart)= 0.00019158 RMS(Int)= 0.08676805 Iteration 26 RMS(Cart)= 0.00018424 RMS(Int)= 0.08675710 Iteration 27 RMS(Cart)= 0.00017719 RMS(Int)= 0.08674762 Iteration 28 RMS(Cart)= 0.00017041 RMS(Int)= 0.08673948 Iteration 29 RMS(Cart)= 0.00016389 RMS(Int)= 0.08673257 Iteration 30 RMS(Cart)= 0.00015762 RMS(Int)= 0.08672676 Iteration 31 RMS(Cart)= 0.00015160 RMS(Int)= 0.08672196 Iteration 32 RMS(Cart)= 0.00014581 RMS(Int)= 0.08671807 Iteration 33 RMS(Cart)= 0.00014024 RMS(Int)= 0.08671500 Iteration 34 RMS(Cart)= 0.00013488 RMS(Int)= 0.08671267 Iteration 35 RMS(Cart)= 0.00012974 RMS(Int)= 0.08671102 Iteration 36 RMS(Cart)= 0.00012479 RMS(Int)= 0.08670997 Iteration 37 RMS(Cart)= 0.00012003 RMS(Int)= 0.08670945 Iteration 38 RMS(Cart)= 0.00011546 RMS(Int)= 0.08670943 Iteration 39 RMS(Cart)= 0.00011106 RMS(Int)= 0.08670983 Iteration 40 RMS(Cart)= 0.00010683 RMS(Int)= 0.08671062 Iteration 41 RMS(Cart)= 0.00010276 RMS(Int)= 0.08671175 Iteration 42 RMS(Cart)= 0.00009886 RMS(Int)= 0.08671318 Iteration 43 RMS(Cart)= 0.00009510 RMS(Int)= 0.08671488 Iteration 44 RMS(Cart)= 0.00009148 RMS(Int)= 0.08671680 Iteration 45 RMS(Cart)= 0.00008801 RMS(Int)= 0.08671893 Iteration 46 RMS(Cart)= 0.00008467 RMS(Int)= 0.08672123 Iteration 47 RMS(Cart)= 0.00008145 RMS(Int)= 0.08672368 Iteration 48 RMS(Cart)= 0.00007836 RMS(Int)= 0.08672626 Iteration 49 RMS(Cart)= 0.00007539 RMS(Int)= 0.08672894 Iteration 50 RMS(Cart)= 0.00007253 RMS(Int)= 0.08673171 Iteration 51 RMS(Cart)= 0.00006979 RMS(Int)= 0.08673455 Iteration 52 RMS(Cart)= 0.00006714 RMS(Int)= 0.08673744 Iteration 53 RMS(Cart)= 0.00006460 RMS(Int)= 0.08674038 Iteration 54 RMS(Cart)= 0.00006216 RMS(Int)= 0.08674334 Iteration 55 RMS(Cart)= 0.00005981 RMS(Int)= 0.08674632 Iteration 56 RMS(Cart)= 0.00005754 RMS(Int)= 0.08674930 Iteration 57 RMS(Cart)= 0.00005537 RMS(Int)= 0.08675229 Iteration 58 RMS(Cart)= 0.00005328 RMS(Int)= 0.08675526 Iteration 59 RMS(Cart)= 0.00005126 RMS(Int)= 0.08675822 Iteration 60 RMS(Cart)= 0.00004933 RMS(Int)= 0.08676115 Iteration 61 RMS(Cart)= 0.00004747 RMS(Int)= 0.08676406 Iteration 62 RMS(Cart)= 0.00004567 RMS(Int)= 0.08676693 Iteration 63 RMS(Cart)= 0.00004395 RMS(Int)= 0.08676976 Iteration 64 RMS(Cart)= 0.00004229 RMS(Int)= 0.08677255 Iteration 65 RMS(Cart)= 0.00004070 RMS(Int)= 0.08677530 Iteration 66 RMS(Cart)= 0.00003917 RMS(Int)= 0.08677800 Iteration 67 RMS(Cart)= 0.00003769 RMS(Int)= 0.08678065 Iteration 68 RMS(Cart)= 0.00003627 RMS(Int)= 0.08678325 Iteration 69 RMS(Cart)= 0.00003490 RMS(Int)= 0.08678579 Iteration 70 RMS(Cart)= 0.00003359 RMS(Int)= 0.08678828 Iteration 71 RMS(Cart)= 0.00003233 RMS(Int)= 0.08679072 Iteration 72 RMS(Cart)= 0.00003111 RMS(Int)= 0.08679310 Iteration 73 RMS(Cart)= 0.00002994 RMS(Int)= 0.08679542 Iteration 74 RMS(Cart)= 0.00002881 RMS(Int)= 0.08679768 Iteration 75 RMS(Cart)= 0.00002773 RMS(Int)= 0.08679989 Iteration 76 RMS(Cart)= 0.00002669 RMS(Int)= 0.08680204 Iteration 77 RMS(Cart)= 0.00002568 RMS(Int)= 0.08680414 Iteration 78 RMS(Cart)= 0.00002472 RMS(Int)= 0.08680618 Iteration 79 RMS(Cart)= 0.00002379 RMS(Int)= 0.08680816 Iteration 80 RMS(Cart)= 0.00002289 RMS(Int)= 0.08681009 Iteration 81 RMS(Cart)= 0.00002203 RMS(Int)= 0.08681197 Iteration 82 RMS(Cart)= 0.00002121 RMS(Int)= 0.08681379 Iteration 83 RMS(Cart)= 0.00002041 RMS(Int)= 0.08681555 Iteration 84 RMS(Cart)= 0.00001964 RMS(Int)= 0.08681727 Iteration 85 RMS(Cart)= 0.00001891 RMS(Int)= 0.08681893 Iteration 86 RMS(Cart)= 0.00001820 RMS(Int)= 0.08682055 Iteration 87 RMS(Cart)= 0.00001751 RMS(Int)= 0.08682211 Iteration 88 RMS(Cart)= 0.00001686 RMS(Int)= 0.08682363 Iteration 89 RMS(Cart)= 0.00001622 RMS(Int)= 0.08682510 Iteration 90 RMS(Cart)= 0.00001562 RMS(Int)= 0.08682652 Iteration 91 RMS(Cart)= 0.00001503 RMS(Int)= 0.08682790 Iteration 92 RMS(Cart)= 0.00001447 RMS(Int)= 0.08682923 Iteration 93 RMS(Cart)= 0.00001392 RMS(Int)= 0.08683052 Iteration 94 RMS(Cart)= 0.00001340 RMS(Int)= 0.08683177 Iteration 95 RMS(Cart)= 0.00001290 RMS(Int)= 0.08683298 Iteration 96 RMS(Cart)= 0.00001242 RMS(Int)= 0.08683415 Iteration 97 RMS(Cart)= 0.00001195 RMS(Int)= 0.08683528 Iteration 98 RMS(Cart)= 0.00001150 RMS(Int)= 0.08683638 Iteration 99 RMS(Cart)= 0.00001107 RMS(Int)= 0.08683743 Iteration100 RMS(Cart)= 0.00001066 RMS(Int)= 0.08683845 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03898657 RMS(Int)= 0.09102666 Iteration 2 RMS(Cart)= 0.00433943 RMS(Int)= 0.08855960 Iteration 3 RMS(Cart)= 0.00155746 RMS(Int)= 0.08777017 Iteration 4 RMS(Cart)= 0.00061082 RMS(Int)= 0.08747133 Iteration 5 RMS(Cart)= 0.00037553 RMS(Int)= 0.08733101 Iteration 6 RMS(Cart)= 0.00032910 RMS(Int)= 0.08724591 Iteration 7 RMS(Cart)= 0.00031300 RMS(Int)= 0.08718236 Iteration 8 RMS(Cart)= 0.00030100 RMS(Int)= 0.08712905 Iteration 9 RMS(Cart)= 0.00028985 RMS(Int)= 0.08708202 Iteration 10 RMS(Cart)= 0.00027916 RMS(Int)= 0.08703972 Iteration 11 RMS(Cart)= 0.00026887 RMS(Int)= 0.08700146 Iteration 12 RMS(Cart)= 0.00025894 RMS(Int)= 0.08696681 Iteration 13 RMS(Cart)= 0.00024938 RMS(Int)= 0.08693544 Iteration 14 RMS(Cart)= 0.00024016 RMS(Int)= 0.08690710 Iteration 15 RMS(Cart)= 0.00023128 RMS(Int)= 0.08688154 Iteration 16 RMS(Cart)= 0.00022272 RMS(Int)= 0.08685853 Iteration 17 RMS(Cart)= 0.00021448 RMS(Int)= 0.08683788 Iteration 18 RMS(Cart)= 0.00020654 RMS(Int)= 0.08681939 Iteration 19 RMS(Cart)= 0.00019889 RMS(Int)= 0.08680289 Iteration 20 RMS(Cart)= 0.00019152 RMS(Int)= 0.08678820 Iteration 21 RMS(Cart)= 0.00018443 RMS(Int)= 0.08677520 Iteration 22 RMS(Cart)= 0.00017760 RMS(Int)= 0.08676372 Iteration 23 RMS(Cart)= 0.00017102 RMS(Int)= 0.08675365 Iteration 24 RMS(Cart)= 0.00016468 RMS(Int)= 0.08674486 Iteration 25 RMS(Cart)= 0.00015858 RMS(Int)= 0.08673724 Iteration 26 RMS(Cart)= 0.00015271 RMS(Int)= 0.08673069 Iteration 27 RMS(Cart)= 0.00014706 RMS(Int)= 0.08672511 Iteration 28 RMS(Cart)= 0.00014161 RMS(Int)= 0.08672043 Iteration 29 RMS(Cart)= 0.00013637 RMS(Int)= 0.08671655 Iteration 30 RMS(Cart)= 0.00013132 RMS(Int)= 0.08671340 Iteration 31 RMS(Cart)= 0.00012646 RMS(Int)= 0.08671092 Iteration 32 RMS(Cart)= 0.00012179 RMS(Int)= 0.08670904 Iteration 33 RMS(Cart)= 0.00011728 RMS(Int)= 0.08670770 Iteration 34 RMS(Cart)= 0.00011295 RMS(Int)= 0.08670686 Iteration 35 RMS(Cart)= 0.00010877 RMS(Int)= 0.08670645 Iteration 36 RMS(Cart)= 0.00010475 RMS(Int)= 0.08670644 Iteration 37 RMS(Cart)= 0.00010088 RMS(Int)= 0.08670679 Iteration 38 RMS(Cart)= 0.00009716 RMS(Int)= 0.08670745 Iteration 39 RMS(Cart)= 0.00009357 RMS(Int)= 0.08670839 Iteration 40 RMS(Cart)= 0.00009012 RMS(Int)= 0.08670958 Iteration 41 RMS(Cart)= 0.00008679 RMS(Int)= 0.08671100 Iteration 42 RMS(Cart)= 0.00008359 RMS(Int)= 0.08671260 Iteration 43 RMS(Cart)= 0.00008051 RMS(Int)= 0.08671438 Iteration 44 RMS(Cart)= 0.00007754 RMS(Int)= 0.08671630 Iteration 45 RMS(Cart)= 0.00007468 RMS(Int)= 0.08671835 Iteration 46 RMS(Cart)= 0.00007193 RMS(Int)= 0.08672050 Iteration 47 RMS(Cart)= 0.00006928 RMS(Int)= 0.08672275 Iteration 48 RMS(Cart)= 0.00006673 RMS(Int)= 0.08672507 Iteration 49 RMS(Cart)= 0.00006427 RMS(Int)= 0.08672745 Iteration 50 RMS(Cart)= 0.00006191 RMS(Int)= 0.08672988 Iteration 51 RMS(Cart)= 0.00005963 RMS(Int)= 0.08673235 Iteration 52 RMS(Cart)= 0.00005744 RMS(Int)= 0.08673485 Iteration 53 RMS(Cart)= 0.00005533 RMS(Int)= 0.08673736 Iteration 54 RMS(Cart)= 0.00005329 RMS(Int)= 0.08673988 Iteration 55 RMS(Cart)= 0.00005133 RMS(Int)= 0.08674241 Iteration 56 RMS(Cart)= 0.00004945 RMS(Int)= 0.08674493 Iteration 57 RMS(Cart)= 0.00004763 RMS(Int)= 0.08674744 Iteration 58 RMS(Cart)= 0.00004588 RMS(Int)= 0.08674993 Iteration 59 RMS(Cart)= 0.00004420 RMS(Int)= 0.08675240 Iteration 60 RMS(Cart)= 0.00004258 RMS(Int)= 0.08675484 Iteration 61 RMS(Cart)= 0.00004101 RMS(Int)= 0.08675726 Iteration 62 RMS(Cart)= 0.00003951 RMS(Int)= 0.08675964 Iteration 63 RMS(Cart)= 0.00003806 RMS(Int)= 0.08676199 Iteration 64 RMS(Cart)= 0.00003666 RMS(Int)= 0.08676430 Iteration 65 RMS(Cart)= 0.00003532 RMS(Int)= 0.08676657 Iteration 66 RMS(Cart)= 0.00003403 RMS(Int)= 0.08676880 Iteration 67 RMS(Cart)= 0.00003278 RMS(Int)= 0.08677099 Iteration 68 RMS(Cart)= 0.00003158 RMS(Int)= 0.08677313 Iteration 69 RMS(Cart)= 0.00003042 RMS(Int)= 0.08677523 Iteration 70 RMS(Cart)= 0.00002931 RMS(Int)= 0.08677728 Iteration 71 RMS(Cart)= 0.00002823 RMS(Int)= 0.08677929 Iteration 72 RMS(Cart)= 0.00002720 RMS(Int)= 0.08678125 Iteration 73 RMS(Cart)= 0.00002620 RMS(Int)= 0.08678316 Iteration 74 RMS(Cart)= 0.00002524 RMS(Int)= 0.08678503 Iteration 75 RMS(Cart)= 0.00002432 RMS(Int)= 0.08678685 Iteration 76 RMS(Cart)= 0.00002343 RMS(Int)= 0.08678862 Iteration 77 RMS(Cart)= 0.00002257 RMS(Int)= 0.08679035 Iteration 78 RMS(Cart)= 0.00002175 RMS(Int)= 0.08679203 Iteration 79 RMS(Cart)= 0.00002095 RMS(Int)= 0.08679366 Iteration 80 RMS(Cart)= 0.00002019 RMS(Int)= 0.08679525 Iteration 81 RMS(Cart)= 0.00001945 RMS(Int)= 0.08679680 Iteration 82 RMS(Cart)= 0.00001874 RMS(Int)= 0.08679830 Iteration 83 RMS(Cart)= 0.00001805 RMS(Int)= 0.08679976 Iteration 84 RMS(Cart)= 0.00001739 RMS(Int)= 0.08680118 Iteration 85 RMS(Cart)= 0.00001676 RMS(Int)= 0.08680255 Iteration 86 RMS(Cart)= 0.00001614 RMS(Int)= 0.08680389 Iteration 87 RMS(Cart)= 0.00001555 RMS(Int)= 0.08680518 Iteration 88 RMS(Cart)= 0.00001498 RMS(Int)= 0.08680644 Iteration 89 RMS(Cart)= 0.00001444 RMS(Int)= 0.08680765 Iteration 90 RMS(Cart)= 0.00001391 RMS(Int)= 0.08680883 Iteration 91 RMS(Cart)= 0.00001340 RMS(Int)= 0.08680998 Iteration 92 RMS(Cart)= 0.00001291 RMS(Int)= 0.08681109 Iteration 93 RMS(Cart)= 0.00001244 RMS(Int)= 0.08681216 Iteration 94 RMS(Cart)= 0.00001199 RMS(Int)= 0.08681320 Iteration 95 RMS(Cart)= 0.00001155 RMS(Int)= 0.08681420 Iteration 96 RMS(Cart)= 0.00001113 RMS(Int)= 0.08681518 Iteration 97 RMS(Cart)= 0.00001072 RMS(Int)= 0.08681612 Iteration 98 RMS(Cart)= 0.00001033 RMS(Int)= 0.08681703 Iteration 99 RMS(Cart)= 0.00000995 RMS(Int)= 0.08681791 Iteration100 RMS(Cart)= 0.00000959 RMS(Int)= 0.08681877 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03477165 RMS(Int)= 0.09058704 Iteration 2 RMS(Cart)= 0.00428594 RMS(Int)= 0.08819308 Iteration 3 RMS(Cart)= 0.00151377 RMS(Int)= 0.08744644 Iteration 4 RMS(Cart)= 0.00056180 RMS(Int)= 0.08718077 Iteration 5 RMS(Cart)= 0.00030689 RMS(Int)= 0.08706909 Iteration 6 RMS(Cart)= 0.00025586 RMS(Int)= 0.08700967 Iteration 7 RMS(Cart)= 0.00024155 RMS(Int)= 0.08696946 Iteration 8 RMS(Cart)= 0.00023226 RMS(Int)= 0.08693744 Iteration 9 RMS(Cart)= 0.00022386 RMS(Int)= 0.08690985 Iteration 10 RMS(Cart)= 0.00021584 RMS(Int)= 0.08688530 Iteration 11 RMS(Cart)= 0.00020812 RMS(Int)= 0.08686323 Iteration 12 RMS(Cart)= 0.00020068 RMS(Int)= 0.08684332 Iteration 13 RMS(Cart)= 0.00019350 RMS(Int)= 0.08682538 Iteration 14 RMS(Cart)= 0.00018657 RMS(Int)= 0.08680923 Iteration 15 RMS(Cart)= 0.00017989 RMS(Int)= 0.08679473 Iteration 16 RMS(Cart)= 0.00017345 RMS(Int)= 0.08678175 Iteration 17 RMS(Cart)= 0.00016723 RMS(Int)= 0.08677016 Iteration 18 RMS(Cart)= 0.00016124 RMS(Int)= 0.08675986 Iteration 19 RMS(Cart)= 0.00015546 RMS(Int)= 0.08675074 Iteration 20 RMS(Cart)= 0.00014989 RMS(Int)= 0.08674270 Iteration 21 RMS(Cart)= 0.00014451 RMS(Int)= 0.08673565 Iteration 22 RMS(Cart)= 0.00013933 RMS(Int)= 0.08672951 Iteration 23 RMS(Cart)= 0.00013433 RMS(Int)= 0.08672420 Iteration 24 RMS(Cart)= 0.00012952 RMS(Int)= 0.08671966 Iteration 25 RMS(Cart)= 0.00012487 RMS(Int)= 0.08671580 Iteration 26 RMS(Cart)= 0.00012039 RMS(Int)= 0.08671258 Iteration 27 RMS(Cart)= 0.00011608 RMS(Int)= 0.08670993 Iteration 28 RMS(Cart)= 0.00011192 RMS(Int)= 0.08670781 Iteration 29 RMS(Cart)= 0.00010790 RMS(Int)= 0.08670617 Iteration 30 RMS(Cart)= 0.00010404 RMS(Int)= 0.08670495 Iteration 31 RMS(Cart)= 0.00010031 RMS(Int)= 0.08670413 Iteration 32 RMS(Cart)= 0.00009671 RMS(Int)= 0.08670366 Iteration 33 RMS(Cart)= 0.00009325 RMS(Int)= 0.08670351 Iteration 34 RMS(Cart)= 0.00008991 RMS(Int)= 0.08670364 Iteration 35 RMS(Cart)= 0.00008668 RMS(Int)= 0.08670403 Iteration 36 RMS(Cart)= 0.00008358 RMS(Int)= 0.08670465 Iteration 37 RMS(Cart)= 0.00008059 RMS(Int)= 0.08670547 Iteration 38 RMS(Cart)= 0.00007770 RMS(Int)= 0.08670648 Iteration 39 RMS(Cart)= 0.00007492 RMS(Int)= 0.08670764 Iteration 40 RMS(Cart)= 0.00007224 RMS(Int)= 0.08670895 Iteration 41 RMS(Cart)= 0.00006965 RMS(Int)= 0.08671038 Iteration 42 RMS(Cart)= 0.00006716 RMS(Int)= 0.08671191 Iteration 43 RMS(Cart)= 0.00006476 RMS(Int)= 0.08671354 Iteration 44 RMS(Cart)= 0.00006244 RMS(Int)= 0.08671525 Iteration 45 RMS(Cart)= 0.00006021 RMS(Int)= 0.08671702 Iteration 46 RMS(Cart)= 0.00005806 RMS(Int)= 0.08671885 Iteration 47 RMS(Cart)= 0.00005598 RMS(Int)= 0.08672073 Iteration 48 RMS(Cart)= 0.00005398 RMS(Int)= 0.08672264 Iteration 49 RMS(Cart)= 0.00005205 RMS(Int)= 0.08672458 Iteration 50 RMS(Cart)= 0.00005019 RMS(Int)= 0.08672654 Iteration 51 RMS(Cart)= 0.00004840 RMS(Int)= 0.08672851 Iteration 52 RMS(Cart)= 0.00004667 RMS(Int)= 0.08673049 Iteration 53 RMS(Cart)= 0.00004500 RMS(Int)= 0.08673247 Iteration 54 RMS(Cart)= 0.00004339 RMS(Int)= 0.08673445 Iteration 55 RMS(Cart)= 0.00004185 RMS(Int)= 0.08673641 Iteration 56 RMS(Cart)= 0.00004035 RMS(Int)= 0.08673837 Iteration 57 RMS(Cart)= 0.00003891 RMS(Int)= 0.08674031 Iteration 58 RMS(Cart)= 0.00003752 RMS(Int)= 0.08674223 Iteration 59 RMS(Cart)= 0.00003618 RMS(Int)= 0.08674413 Iteration 60 RMS(Cart)= 0.00003489 RMS(Int)= 0.08674601 Iteration 61 RMS(Cart)= 0.00003365 RMS(Int)= 0.08674786 Iteration 62 RMS(Cart)= 0.00003245 RMS(Int)= 0.08674968 Iteration 63 RMS(Cart)= 0.00003129 RMS(Int)= 0.08675147 Iteration 64 RMS(Cart)= 0.00003018 RMS(Int)= 0.08675323 Iteration 65 RMS(Cart)= 0.00002910 RMS(Int)= 0.08675496 Iteration 66 RMS(Cart)= 0.00002806 RMS(Int)= 0.08675665 Iteration 67 RMS(Cart)= 0.00002706 RMS(Int)= 0.08675831 Iteration 68 RMS(Cart)= 0.00002610 RMS(Int)= 0.08675993 Iteration 69 RMS(Cart)= 0.00002517 RMS(Int)= 0.08676152 Iteration 70 RMS(Cart)= 0.00002427 RMS(Int)= 0.08676308 Iteration 71 RMS(Cart)= 0.00002341 RMS(Int)= 0.08676460 Iteration 72 RMS(Cart)= 0.00002257 RMS(Int)= 0.08676608 Iteration 73 RMS(Cart)= 0.00002177 RMS(Int)= 0.08676753 Iteration 74 RMS(Cart)= 0.00002099 RMS(Int)= 0.08676894 Iteration 75 RMS(Cart)= 0.00002025 RMS(Int)= 0.08677032 Iteration 76 RMS(Cart)= 0.00001952 RMS(Int)= 0.08677166 Iteration 77 RMS(Cart)= 0.00001883 RMS(Int)= 0.08677296 Iteration 78 RMS(Cart)= 0.00001816 RMS(Int)= 0.08677424 Iteration 79 RMS(Cart)= 0.00001751 RMS(Int)= 0.08677547 Iteration 80 RMS(Cart)= 0.00001689 RMS(Int)= 0.08677668 Iteration 81 RMS(Cart)= 0.00001629 RMS(Int)= 0.08677785 Iteration 82 RMS(Cart)= 0.00001571 RMS(Int)= 0.08677898 Iteration 83 RMS(Cart)= 0.00001515 RMS(Int)= 0.08678009 Iteration 84 RMS(Cart)= 0.00001461 RMS(Int)= 0.08678116 Iteration 85 RMS(Cart)= 0.00001409 RMS(Int)= 0.08678221 Iteration 86 RMS(Cart)= 0.00001359 RMS(Int)= 0.08678322 Iteration 87 RMS(Cart)= 0.00001310 RMS(Int)= 0.08678420 Iteration 88 RMS(Cart)= 0.00001264 RMS(Int)= 0.08678515 Iteration 89 RMS(Cart)= 0.00001219 RMS(Int)= 0.08678608 Iteration 90 RMS(Cart)= 0.00001176 RMS(Int)= 0.08678697 Iteration 91 RMS(Cart)= 0.00001134 RMS(Int)= 0.08678784 Iteration 92 RMS(Cart)= 0.00001093 RMS(Int)= 0.08678869 Iteration 93 RMS(Cart)= 0.00001055 RMS(Int)= 0.08678950 Iteration 94 RMS(Cart)= 0.00001017 RMS(Int)= 0.08679030 Iteration 95 RMS(Cart)= 0.00000981 RMS(Int)= 0.08679106 Iteration 96 RMS(Cart)= 0.00000946 RMS(Int)= 0.08679181 Iteration 97 RMS(Cart)= 0.00000912 RMS(Int)= 0.08679253 Iteration 98 RMS(Cart)= 0.00000880 RMS(Int)= 0.08679322 Iteration 99 RMS(Cart)= 0.00000849 RMS(Int)= 0.08679390 Iteration100 RMS(Cart)= 0.00000818 RMS(Int)= 0.08679455 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.03151277 RMS(Int)= 0.09025305 Iteration 2 RMS(Cart)= 0.00423821 RMS(Int)= 0.08792509 Iteration 3 RMS(Cart)= 0.00147349 RMS(Int)= 0.08721326 Iteration 4 RMS(Cart)= 0.00052104 RMS(Int)= 0.08697290 Iteration 5 RMS(Cart)= 0.00024517 RMS(Int)= 0.08688245 Iteration 6 RMS(Cart)= 0.00018581 RMS(Int)= 0.08684187 Iteration 7 RMS(Cart)= 0.00017232 RMS(Int)= 0.08681870 Iteration 8 RMS(Cart)= 0.00016541 RMS(Int)= 0.08680221 Iteration 9 RMS(Cart)= 0.00015953 RMS(Int)= 0.08678877 Iteration 10 RMS(Cart)= 0.00015396 RMS(Int)= 0.08677713 Iteration 11 RMS(Cart)= 0.00014861 RMS(Int)= 0.08676681 Iteration 12 RMS(Cart)= 0.00014346 RMS(Int)= 0.08675760 Iteration 13 RMS(Cart)= 0.00013848 RMS(Int)= 0.08674938 Iteration 14 RMS(Cart)= 0.00013367 RMS(Int)= 0.08674205 Iteration 15 RMS(Cart)= 0.00012903 RMS(Int)= 0.08673554 Iteration 16 RMS(Cart)= 0.00012455 RMS(Int)= 0.08672978 Iteration 17 RMS(Cart)= 0.00012022 RMS(Int)= 0.08672471 Iteration 18 RMS(Cart)= 0.00011604 RMS(Int)= 0.08672027 Iteration 19 RMS(Cart)= 0.00011201 RMS(Int)= 0.08671642 Iteration 20 RMS(Cart)= 0.00010812 RMS(Int)= 0.08671310 Iteration 21 RMS(Cart)= 0.00010436 RMS(Int)= 0.08671027 Iteration 22 RMS(Cart)= 0.00010074 RMS(Int)= 0.08670788 Iteration 23 RMS(Cart)= 0.00009723 RMS(Int)= 0.08670590 Iteration 24 RMS(Cart)= 0.00009385 RMS(Int)= 0.08670429 Iteration 25 RMS(Cart)= 0.00009059 RMS(Int)= 0.08670302 Iteration 26 RMS(Cart)= 0.00008744 RMS(Int)= 0.08670206 Iteration 27 RMS(Cart)= 0.00008440 RMS(Int)= 0.08670138 Iteration 28 RMS(Cart)= 0.00008147 RMS(Int)= 0.08670095 Iteration 29 RMS(Cart)= 0.00007864 RMS(Int)= 0.08670075 Iteration 30 RMS(Cart)= 0.00007591 RMS(Int)= 0.08670076 Iteration 31 RMS(Cart)= 0.00007327 RMS(Int)= 0.08670095 Iteration 32 RMS(Cart)= 0.00007072 RMS(Int)= 0.08670131 Iteration 33 RMS(Cart)= 0.00006826 RMS(Int)= 0.08670182 Iteration 34 RMS(Cart)= 0.00006589 RMS(Int)= 0.08670246 Iteration 35 RMS(Cart)= 0.00006360 RMS(Int)= 0.08670322 Iteration 36 RMS(Cart)= 0.00006139 RMS(Int)= 0.08670409 Iteration 37 RMS(Cart)= 0.00005926 RMS(Int)= 0.08670505 Iteration 38 RMS(Cart)= 0.00005720 RMS(Int)= 0.08670609 Iteration 39 RMS(Cart)= 0.00005521 RMS(Int)= 0.08670720 Iteration 40 RMS(Cart)= 0.00005329 RMS(Int)= 0.08670838 Iteration 41 RMS(Cart)= 0.00005144 RMS(Int)= 0.08670960 Iteration 42 RMS(Cart)= 0.00004966 RMS(Int)= 0.08671087 Iteration 43 RMS(Cart)= 0.00004793 RMS(Int)= 0.08671218 Iteration 44 RMS(Cart)= 0.00004627 RMS(Int)= 0.08671351 Iteration 45 RMS(Cart)= 0.00004466 RMS(Int)= 0.08671487 Iteration 46 RMS(Cart)= 0.00004311 RMS(Int)= 0.08671625 Iteration 47 RMS(Cart)= 0.00004161 RMS(Int)= 0.08671764 Iteration 48 RMS(Cart)= 0.00004017 RMS(Int)= 0.08671904 Iteration 49 RMS(Cart)= 0.00003878 RMS(Int)= 0.08672045 Iteration 50 RMS(Cart)= 0.00003743 RMS(Int)= 0.08672185 Iteration 51 RMS(Cart)= 0.00003613 RMS(Int)= 0.08672325 Iteration 52 RMS(Cart)= 0.00003488 RMS(Int)= 0.08672465 Iteration 53 RMS(Cart)= 0.00003367 RMS(Int)= 0.08672604 Iteration 54 RMS(Cart)= 0.00003250 RMS(Int)= 0.08672742 Iteration 55 RMS(Cart)= 0.00003137 RMS(Int)= 0.08672878 Iteration 56 RMS(Cart)= 0.00003028 RMS(Int)= 0.08673013 Iteration 57 RMS(Cart)= 0.00002923 RMS(Int)= 0.08673147 Iteration 58 RMS(Cart)= 0.00002822 RMS(Int)= 0.08673278 Iteration 59 RMS(Cart)= 0.00002724 RMS(Int)= 0.08673408 Iteration 60 RMS(Cart)= 0.00002630 RMS(Int)= 0.08673535 Iteration 61 RMS(Cart)= 0.00002538 RMS(Int)= 0.08673661 Iteration 62 RMS(Cart)= 0.00002450 RMS(Int)= 0.08673784 Iteration 63 RMS(Cart)= 0.00002365 RMS(Int)= 0.08673905 Iteration 64 RMS(Cart)= 0.00002283 RMS(Int)= 0.08674024 Iteration 65 RMS(Cart)= 0.00002204 RMS(Int)= 0.08674140 Iteration 66 RMS(Cart)= 0.00002128 RMS(Int)= 0.08674254 Iteration 67 RMS(Cart)= 0.00002054 RMS(Int)= 0.08674365 Iteration 68 RMS(Cart)= 0.00001983 RMS(Int)= 0.08674474 Iteration 69 RMS(Cart)= 0.00001914 RMS(Int)= 0.08674581 Iteration 70 RMS(Cart)= 0.00001848 RMS(Int)= 0.08674685 Iteration 71 RMS(Cart)= 0.00001784 RMS(Int)= 0.08674786 Iteration 72 RMS(Cart)= 0.00001722 RMS(Int)= 0.08674885 Iteration 73 RMS(Cart)= 0.00001662 RMS(Int)= 0.08674982 Iteration 74 RMS(Cart)= 0.00001605 RMS(Int)= 0.08675076 Iteration 75 RMS(Cart)= 0.00001549 RMS(Int)= 0.08675168 Iteration 76 RMS(Cart)= 0.00001495 RMS(Int)= 0.08675257 Iteration 77 RMS(Cart)= 0.00001444 RMS(Int)= 0.08675345 Iteration 78 RMS(Cart)= 0.00001394 RMS(Int)= 0.08675429 Iteration 79 RMS(Cart)= 0.00001345 RMS(Int)= 0.08675512 Iteration 80 RMS(Cart)= 0.00001299 RMS(Int)= 0.08675592 Iteration 81 RMS(Cart)= 0.00001254 RMS(Int)= 0.08675670 Iteration 82 RMS(Cart)= 0.00001210 RMS(Int)= 0.08675746 Iteration 83 RMS(Cart)= 0.00001168 RMS(Int)= 0.08675819 Iteration 84 RMS(Cart)= 0.00001128 RMS(Int)= 0.08675891 Iteration 85 RMS(Cart)= 0.00001089 RMS(Int)= 0.08675961 Iteration 86 RMS(Cart)= 0.00001051 RMS(Int)= 0.08676028 Iteration 87 RMS(Cart)= 0.00001015 RMS(Int)= 0.08676094 Iteration 88 RMS(Cart)= 0.00000980 RMS(Int)= 0.08676157 Iteration 89 RMS(Cart)= 0.00000946 RMS(Int)= 0.08676219 Iteration 90 RMS(Cart)= 0.00000913 RMS(Int)= 0.08676279 Iteration 91 RMS(Cart)= 0.00000881 RMS(Int)= 0.08676337 Iteration 92 RMS(Cart)= 0.00000851 RMS(Int)= 0.08676393 Iteration 93 RMS(Cart)= 0.00000821 RMS(Int)= 0.08676448 Iteration 94 RMS(Cart)= 0.00000793 RMS(Int)= 0.08676501 Iteration 95 RMS(Cart)= 0.00000765 RMS(Int)= 0.08676552 Iteration 96 RMS(Cart)= 0.00000739 RMS(Int)= 0.08676602 Iteration 97 RMS(Cart)= 0.00000713 RMS(Int)= 0.08676650 Iteration 98 RMS(Cart)= 0.00000689 RMS(Int)= 0.08676697 Iteration 99 RMS(Cart)= 0.00000665 RMS(Int)= 0.08676742 Iteration100 RMS(Cart)= 0.00000642 RMS(Int)= 0.08676786 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02952817 RMS(Int)= 0.09002304 Iteration 2 RMS(Cart)= 0.00419430 RMS(Int)= 0.08775401 Iteration 3 RMS(Cart)= 0.00143653 RMS(Int)= 0.08706916 Iteration 4 RMS(Cart)= 0.00048930 RMS(Int)= 0.08684637 Iteration 5 RMS(Cart)= 0.00019395 RMS(Int)= 0.08676989 Iteration 6 RMS(Cart)= 0.00012018 RMS(Int)= 0.08674143 Iteration 7 RMS(Cart)= 0.00010544 RMS(Int)= 0.08672911 Iteration 8 RMS(Cart)= 0.00010043 RMS(Int)= 0.08672244 Iteration 9 RMS(Cart)= 0.00009683 RMS(Int)= 0.08671793 Iteration 10 RMS(Cart)= 0.00009352 RMS(Int)= 0.08671442 Iteration 11 RMS(Cart)= 0.00009036 RMS(Int)= 0.08671147 Iteration 12 RMS(Cart)= 0.00008731 RMS(Int)= 0.08670895 Iteration 13 RMS(Cart)= 0.00008437 RMS(Int)= 0.08670677 Iteration 14 RMS(Cart)= 0.00008152 RMS(Int)= 0.08670491 Iteration 15 RMS(Cart)= 0.00007877 RMS(Int)= 0.08670332 Iteration 16 RMS(Cart)= 0.00007612 RMS(Int)= 0.08670199 Iteration 17 RMS(Cart)= 0.00007355 RMS(Int)= 0.08670088 Iteration 18 RMS(Cart)= 0.00007107 RMS(Int)= 0.08669999 Iteration 19 RMS(Cart)= 0.00006867 RMS(Int)= 0.08669930 Iteration 20 RMS(Cart)= 0.00006635 RMS(Int)= 0.08669878 Iteration 21 RMS(Cart)= 0.00006412 RMS(Int)= 0.08669842 Iteration 22 RMS(Cart)= 0.00006195 RMS(Int)= 0.08669820 Iteration 23 RMS(Cart)= 0.00005986 RMS(Int)= 0.08669812 Iteration 24 RMS(Cart)= 0.00005784 RMS(Int)= 0.08669815 Iteration 25 RMS(Cart)= 0.00005589 RMS(Int)= 0.08669830 Iteration 26 RMS(Cart)= 0.00005401 RMS(Int)= 0.08669854 Iteration 27 RMS(Cart)= 0.00005218 RMS(Int)= 0.08669886 Iteration 28 RMS(Cart)= 0.00005042 RMS(Int)= 0.08669927 Iteration 29 RMS(Cart)= 0.00004872 RMS(Int)= 0.08669974 Iteration 30 RMS(Cart)= 0.00004708 RMS(Int)= 0.08670028 Iteration 31 RMS(Cart)= 0.00004549 RMS(Int)= 0.08670087 Iteration 32 RMS(Cart)= 0.00004395 RMS(Int)= 0.08670150 Iteration 33 RMS(Cart)= 0.00004247 RMS(Int)= 0.08670218 Iteration 34 RMS(Cart)= 0.00004104 RMS(Int)= 0.08670290 Iteration 35 RMS(Cart)= 0.00003965 RMS(Int)= 0.08670364 Iteration 36 RMS(Cart)= 0.00003832 RMS(Int)= 0.08670442 Iteration 37 RMS(Cart)= 0.00003702 RMS(Int)= 0.08670521 Iteration 38 RMS(Cart)= 0.00003577 RMS(Int)= 0.08670602 Iteration 39 RMS(Cart)= 0.00003457 RMS(Int)= 0.08670685 Iteration 40 RMS(Cart)= 0.00003340 RMS(Int)= 0.08670769 Iteration 41 RMS(Cart)= 0.00003227 RMS(Int)= 0.08670853 Iteration 42 RMS(Cart)= 0.00003119 RMS(Int)= 0.08670939 Iteration 43 RMS(Cart)= 0.00003013 RMS(Int)= 0.08671024 Iteration 44 RMS(Cart)= 0.00002912 RMS(Int)= 0.08671110 Iteration 45 RMS(Cart)= 0.00002813 RMS(Int)= 0.08671196 Iteration 46 RMS(Cart)= 0.00002719 RMS(Int)= 0.08671281 Iteration 47 RMS(Cart)= 0.00002627 RMS(Int)= 0.08671366 Iteration 48 RMS(Cart)= 0.00002538 RMS(Int)= 0.08671450 Iteration 49 RMS(Cart)= 0.00002453 RMS(Int)= 0.08671534 Iteration 50 RMS(Cart)= 0.00002370 RMS(Int)= 0.08671616 Iteration 51 RMS(Cart)= 0.00002290 RMS(Int)= 0.08671698 Iteration 52 RMS(Cart)= 0.00002213 RMS(Int)= 0.08671779 Iteration 53 RMS(Cart)= 0.00002138 RMS(Int)= 0.08671858 Iteration 54 RMS(Cart)= 0.00002066 RMS(Int)= 0.08671937 Iteration 55 RMS(Cart)= 0.00001996 RMS(Int)= 0.08672014 Iteration 56 RMS(Cart)= 0.00001929 RMS(Int)= 0.08672090 Iteration 57 RMS(Cart)= 0.00001864 RMS(Int)= 0.08672165 Iteration 58 RMS(Cart)= 0.00001801 RMS(Int)= 0.08672238 Iteration 59 RMS(Cart)= 0.00001740 RMS(Int)= 0.08672310 Iteration 60 RMS(Cart)= 0.00001682 RMS(Int)= 0.08672380 Iteration 61 RMS(Cart)= 0.00001625 RMS(Int)= 0.08672449 Iteration 62 RMS(Cart)= 0.00001570 RMS(Int)= 0.08672517 Iteration 63 RMS(Cart)= 0.00001517 RMS(Int)= 0.08672583 Iteration 64 RMS(Cart)= 0.00001466 RMS(Int)= 0.08672647 Iteration 65 RMS(Cart)= 0.00001417 RMS(Int)= 0.08672711 Iteration 66 RMS(Cart)= 0.00001369 RMS(Int)= 0.08672772 Iteration 67 RMS(Cart)= 0.00001323 RMS(Int)= 0.08672832 Iteration 68 RMS(Cart)= 0.00001278 RMS(Int)= 0.08672891 Iteration 69 RMS(Cart)= 0.00001235 RMS(Int)= 0.08672949 Iteration 70 RMS(Cart)= 0.00001193 RMS(Int)= 0.08673004 Iteration 71 RMS(Cart)= 0.00001153 RMS(Int)= 0.08673059 Iteration 72 RMS(Cart)= 0.00001114 RMS(Int)= 0.08673112 Iteration 73 RMS(Cart)= 0.00001077 RMS(Int)= 0.08673164 Iteration 74 RMS(Cart)= 0.00001040 RMS(Int)= 0.08673214 Iteration 75 RMS(Cart)= 0.00001005 RMS(Int)= 0.08673263 Iteration 76 RMS(Cart)= 0.00000971 RMS(Int)= 0.08673311 Iteration 77 RMS(Cart)= 0.00000939 RMS(Int)= 0.08673357 Iteration 78 RMS(Cart)= 0.00000907 RMS(Int)= 0.08673402 Iteration 79 RMS(Cart)= 0.00000876 RMS(Int)= 0.08673446 Iteration 80 RMS(Cart)= 0.00000847 RMS(Int)= 0.08673489 Iteration 81 RMS(Cart)= 0.00000818 RMS(Int)= 0.08673530 Iteration 82 RMS(Cart)= 0.00000791 RMS(Int)= 0.08673571 Iteration 83 RMS(Cart)= 0.00000764 RMS(Int)= 0.08673610 Iteration 84 RMS(Cart)= 0.00000738 RMS(Int)= 0.08673648 Iteration 85 RMS(Cart)= 0.00000713 RMS(Int)= 0.08673685 Iteration 86 RMS(Cart)= 0.00000689 RMS(Int)= 0.08673721 Iteration 87 RMS(Cart)= 0.00000666 RMS(Int)= 0.08673755 Iteration 88 RMS(Cart)= 0.00000644 RMS(Int)= 0.08673789 Iteration 89 RMS(Cart)= 0.00000622 RMS(Int)= 0.08673822 Iteration 90 RMS(Cart)= 0.00000601 RMS(Int)= 0.08673854 Iteration 91 RMS(Cart)= 0.00000581 RMS(Int)= 0.08673884 Iteration 92 RMS(Cart)= 0.00000561 RMS(Int)= 0.08673914 Iteration 93 RMS(Cart)= 0.00000542 RMS(Int)= 0.08673943 Iteration 94 RMS(Cart)= 0.00000524 RMS(Int)= 0.08673971 Iteration 95 RMS(Cart)= 0.00000506 RMS(Int)= 0.08673999 Iteration 96 RMS(Cart)= 0.00000489 RMS(Int)= 0.08674025 Iteration 97 RMS(Cart)= 0.00000473 RMS(Int)= 0.08674051 Iteration 98 RMS(Cart)= 0.00000457 RMS(Int)= 0.08674076 Iteration 99 RMS(Cart)= 0.00000441 RMS(Int)= 0.08674100 Iteration100 RMS(Cart)= 0.00000427 RMS(Int)= 0.08674123 New curvilinear step not converged. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.08339649 RMS(Int)= 0.08209967 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00910199 RMS(Int)= 0.08172732 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00086614 RMS(Int)= 0.08171970 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.00022350 RMS(Int)= 0.08171887 OIter 1 Iteration 5 Try 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.08171893 OIter 1 Iteration 6 Try 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.08171894 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03561 -0.00295 -0.00175 -0.00422 -0.00597 2.02965 R2 2.03599 -0.00191 -0.00109 -0.00270 -0.00380 2.03219 R3 2.49068 -0.00280 -0.00085 -0.00383 -0.00468 2.48600 R4 2.90045 -0.01443 0.00215 -0.03418 -0.03203 2.86842 R5 2.04297 -0.00249 -0.00213 -0.00196 -0.00410 2.03888 R6 2.93293 -0.00392 -0.00859 0.00655 -0.00204 2.93089 R7 2.06372 -0.00541 -0.00052 -0.00866 -0.00918 2.05454 R8 2.06629 -0.00281 -0.00293 -0.00361 -0.00654 2.05975 R9 3.34398 -0.00613 0.01520 -0.05323 -0.03449 3.30949 R10 2.10213 -0.01730 -0.00039 -0.03200 -0.03238 2.06974 R11 2.03726 0.00662 -0.02562 0.07088 0.04443 2.08169 R12 3.79528 -0.02520 -0.05189 -0.02764 -0.08234 3.71294 R13 4.26483 -0.00014 -0.06331 -0.01103 -0.07317 4.19166 R14 2.19912 -0.03924 -0.04947 -0.02726 -0.07875 2.12036 R15 2.49404 0.00391 0.00071 0.00538 0.00609 2.50014 R16 2.00894 0.00285 -0.00880 0.02029 0.01148 2.02042 R17 2.04576 -0.00211 -0.00021 -0.00750 -0.00769 2.03806 A1 2.02938 0.00025 0.00021 0.00037 0.00057 2.02995 A2 2.11784 0.00055 0.00140 -0.00147 -0.00008 2.11776 A3 2.13584 -0.00079 -0.00159 0.00121 -0.00039 2.13545 A4 2.20964 -0.00687 0.00374 -0.02333 -0.01963 2.19000 A5 2.07080 0.00438 -0.00127 0.01637 0.01506 2.08586 A6 1.99702 0.00265 -0.00165 0.00892 0.00723 2.00425 A7 2.10102 -0.02165 0.01271 -0.09244 -0.08028 2.02074 A8 1.92883 0.00557 -0.00539 0.00380 -0.00328 1.92555 A9 1.79913 0.00974 -0.00317 0.05611 0.05402 1.85315 A10 1.92114 0.00720 -0.00878 0.02375 0.01310 1.93424 A11 1.85374 0.00366 -0.00058 0.02145 0.02217 1.87591 A12 1.83579 -0.00240 0.00572 0.00207 0.00732 1.84312 A13 2.08868 0.00212 -0.00063 0.01062 0.00463 2.09331 A14 1.83691 0.00265 0.01931 0.01439 0.03459 1.87150 A15 1.98036 -0.00055 0.01608 -0.04742 -0.03079 1.94957 A16 2.59618 -0.00440 -0.03492 0.01737 -0.01563 2.58055 A17 1.85175 -0.00338 0.01949 -0.03439 -0.00844 1.84330 A18 1.91864 -0.00219 -0.02271 0.07127 0.04867 1.96731 A19 1.34488 0.00198 0.00820 -0.02205 -0.02111 1.32377 A20 1.64118 0.00304 0.00860 0.01694 0.02326 1.66444 A21 1.71934 0.01267 0.01510 0.07472 0.08477 1.80412 A22 1.38946 -0.00042 0.01389 0.02892 0.04016 1.42962 A23 1.64993 0.00791 0.00854 0.03848 0.04004 1.68997 A24 2.84870 -0.00708 0.04940 -0.02464 0.02027 2.86896 A25 2.11806 0.00430 0.00315 0.00472 -0.01194 2.10612 A26 2.16912 -0.00458 -0.00470 -0.00918 -0.03369 2.13543 A27 1.99577 0.00034 0.00024 0.00504 -0.01454 1.98123 D1 -3.05163 -0.00107 -0.00961 -0.00376 -0.01341 -3.06504 D2 -0.03170 0.00087 0.00182 0.01781 0.01967 -0.01202 D3 0.07202 -0.00017 -0.00787 0.00376 -0.00415 0.06787 D4 3.09196 0.00177 0.00356 0.02533 0.02893 3.12088 D5 -2.36241 0.00249 0.02541 0.01700 0.04153 -2.32088 D6 -0.09174 -0.00183 0.01840 -0.03364 -0.01495 -0.10669 D7 1.86242 0.00252 0.02124 -0.00185 0.01988 1.88230 D8 0.89642 0.00048 0.01440 -0.00435 0.00923 0.90564 D9 -3.11609 -0.00384 0.00738 -0.05499 -0.04726 3.11983 D10 -1.16194 0.00051 0.01023 -0.02320 -0.01242 -1.17436 D11 1.92004 -0.00035 -0.04207 -0.03706 -0.08067 1.83937 D12 -2.28477 -0.00132 0.00305 -0.06393 -0.06028 -2.34506 D13 -0.18634 -0.00257 -0.00143 0.00626 0.00480 -0.18154 D14 2.42597 -0.00833 -0.02328 -0.04950 -0.07096 2.35500 D15 -0.35400 0.00459 -0.03644 0.02179 -0.01646 -0.37046 D16 1.72437 0.00362 0.00869 -0.00507 0.00393 1.72830 D17 -2.46038 0.00236 0.00421 0.06511 0.06901 -2.39137 D18 0.15192 -0.00340 -0.01764 0.00935 -0.00675 0.14518 D19 -2.33264 0.00205 -0.03866 -0.00314 -0.04369 -2.37634 D20 -0.25427 0.00108 0.00646 -0.03000 -0.02330 -0.27758 D21 1.84416 -0.00018 0.00198 0.04019 0.04178 1.88594 D22 -1.82672 -0.00594 -0.01987 -0.01557 -0.03398 -1.86070 D23 -0.74455 -0.00786 0.00090 0.00884 0.01210 -0.73245 D24 -2.81536 -0.00998 -0.04437 0.01083 -0.02987 -2.84523 D25 0.11155 -0.01015 -0.01257 -0.07402 0.11502 0.22657 D26 -3.00549 -0.01320 0.00858 -0.10444 -0.29975 2.97794 D27 0.59584 -0.00856 -0.00909 -0.05519 0.13797 0.73381 D28 -2.52120 -0.01161 0.01206 -0.08561 -0.27680 -2.79800 D29 1.79447 0.02638 0.59895 0.21648 0.41195 2.20642 D30 -1.32258 0.02333 -0.59563 0.18606 -0.00282 -1.32539 Item Value Threshold Converged? Maximum Force 0.039243 0.000450 NO RMS Force 0.009063 0.000300 NO Maximum Displacement 0.214022 0.001800 NO RMS Displacement 0.082625 0.001200 NO Predicted change in Energy=-1.347125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937748 1.485472 -4.212591 2 1 0 -2.786173 1.947826 -4.681601 3 1 0 -1.382811 0.787215 -4.813376 4 6 0 -1.599885 1.772480 -2.974003 5 6 0 -0.371104 1.249676 -2.252342 6 1 0 -2.178279 2.494716 -2.419098 7 6 0 -0.611127 0.702989 -0.820909 8 1 0 0.142730 0.513837 -2.865982 9 1 0 0.314518 2.092996 -2.170074 10 6 0 -0.598479 -1.024183 -0.531426 11 1 0 0.175734 1.115060 -0.180097 12 1 0 -1.623579 0.941501 -0.458231 13 1 0 -0.273158 -0.714662 0.496851 14 6 0 -1.267569 -1.512183 -1.563195 15 1 0 -1.481496 -0.900112 -2.413318 16 1 0 -1.318072 -2.569375 -1.770434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074042 0.000000 3 H 1.075389 1.825872 0.000000 4 C 1.315532 2.086604 2.097895 0.000000 5 C 2.520426 3.495893 2.792189 1.517900 0.000000 6 H 2.071967 2.405731 3.046457 1.078927 2.200867 7 C 3.725011 4.602758 4.067233 2.599475 1.550960 8 H 2.661920 3.732461 2.488846 2.152338 1.087216 9 H 3.100590 3.992884 3.401917 2.100945 1.089971 10 C 4.652202 5.553628 4.715022 3.845818 2.860714 11 H 4.567824 5.452516 4.899370 3.375046 2.147406 12 H 3.806550 4.494571 4.364523 2.649565 2.209637 13 H 5.458049 6.341960 5.628986 4.471343 3.380278 14 C 4.056399 4.899211 3.982987 3.590240 2.984365 15 H 3.022674 3.867562 2.935488 2.733337 2.424968 16 H 4.773878 5.570935 4.531047 4.514389 3.964106 6 7 8 9 10 6 H 0.000000 7 C 2.867134 0.000000 8 H 3.083938 2.187785 0.000000 9 H 2.537209 2.146902 1.734227 0.000000 10 C 4.294382 1.751308 2.892239 3.638068 0.000000 11 H 3.529583 1.095260 2.752551 2.221628 2.301999 12 H 2.562258 1.101581 3.016622 2.830648 2.218130 13 H 4.736281 1.964803 3.604278 3.916734 1.122047 14 C 4.197285 2.426703 2.791227 3.983543 1.323016 15 H 3.465602 2.421413 2.200515 3.499076 2.082458 16 H 5.177426 3.479905 3.583345 4.956085 2.107267 11 12 13 14 15 11 H 0.000000 12 H 1.828936 0.000000 13 H 2.001911 2.340661 0.000000 14 C 3.301286 2.714453 2.422536 0.000000 15 H 3.434328 2.689627 3.156511 1.069161 0.000000 16 H 4.282020 3.760514 3.110046 1.078497 1.796232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419004 0.720414 -0.012382 2 1 0 -3.258285 0.968314 -0.635054 3 1 0 -2.279944 1.327808 0.864086 4 6 0 -1.617649 -0.279411 -0.310382 5 6 0 -0.465138 -0.770316 0.546794 6 1 0 -1.811138 -0.871141 -1.191576 7 6 0 0.874438 -1.010133 -0.197182 8 1 0 -0.321122 -0.111230 1.399381 9 1 0 -0.782986 -1.725384 0.964950 10 6 0 2.194878 0.124558 -0.007458 11 1 0 1.264873 -1.975986 0.140874 12 1 0 0.747617 -0.961579 -1.290361 13 1 0 2.825138 -0.777174 -0.228006 14 6 0 1.595126 1.302807 -0.056450 15 1 0 0.531327 1.376932 0.020622 16 1 0 2.108616 2.221925 0.177443 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4447198 2.0276970 1.6698540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8662197980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.588494872 A.U. after 12 cycles Convg = 0.6612D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001560139 -0.000947411 -0.001445191 2 1 -0.000105397 -0.001179891 -0.000019636 3 1 0.000266427 0.000464064 0.000591283 4 6 0.003463075 0.000403017 0.004608657 5 6 0.002411454 -0.001201125 -0.005405258 6 1 -0.000270317 -0.002166191 -0.000139510 7 6 -0.001075274 -0.020917392 0.010118831 8 1 -0.002361233 -0.000337715 0.001413464 9 1 -0.000883415 -0.001097183 0.001386233 10 6 -0.017103972 0.146060421 -0.013533477 11 1 -0.012421368 -0.000069243 0.000757138 12 1 0.016159687 0.008368883 -0.000145620 13 1 -0.005120989 -0.072480032 -0.017368995 14 6 0.037665756 -0.055068464 0.009091478 15 1 -0.004473533 0.001904958 0.002552098 16 1 -0.014590761 -0.001736697 0.007538504 ------------------------------------------------------------------- Cartesian Forces: Max 0.146060421 RMS 0.026358211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034814384 RMS 0.008144496 Search for a local minimum. Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.61D-02 DEPred=-1.35D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 6.74D-01 DXNew= 2.5227D+00 2.0220D+00 Trust test= 1.20D+00 RLast= 6.74D-01 DXMaxT set to 2.02D+00 ITU= 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00694 0.01751 0.02289 0.02620 Eigenvalues --- 0.03110 0.03195 0.03201 0.03485 0.03862 Eigenvalues --- 0.04558 0.04867 0.05670 0.09571 0.09679 Eigenvalues --- 0.11407 0.13055 0.14661 0.15971 0.15995 Eigenvalues --- 0.16001 0.16015 0.16437 0.17030 0.22095 Eigenvalues --- 0.27000 0.27754 0.30529 0.32803 0.35049 Eigenvalues --- 0.35206 0.35599 0.36196 0.36376 0.36679 Eigenvalues --- 0.36798 0.36909 0.42676 0.62159 0.63046 Eigenvalues --- 0.81253 0.92393 RFO step: Lambda=-3.17552782D-02 EMin= 2.82864543D-03 Quartic linear search produced a step of 0.18635. Iteration 1 RMS(Cart)= 0.10304483 RMS(Int)= 0.03221673 Iteration 2 RMS(Cart)= 0.02236779 RMS(Int)= 0.00807092 Iteration 3 RMS(Cart)= 0.00329888 RMS(Int)= 0.00790520 Iteration 4 RMS(Cart)= 0.00009901 RMS(Int)= 0.00790490 Iteration 5 RMS(Cart)= 0.00000611 RMS(Int)= 0.00790490 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00790490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 -0.00042 -0.00111 -0.00308 -0.00419 2.02545 R2 2.03219 -0.00049 -0.00071 -0.00262 -0.00333 2.02886 R3 2.48600 0.00154 -0.00087 0.00049 -0.00038 2.48561 R4 2.86842 -0.00434 -0.00597 -0.04001 -0.04598 2.82244 R5 2.03888 -0.00138 -0.00076 -0.00385 -0.00461 2.03426 R6 2.93089 -0.00290 -0.00038 -0.00800 -0.00838 2.92251 R7 2.05454 -0.00169 -0.00171 -0.01195 -0.01366 2.04088 R8 2.05975 -0.00130 -0.00122 -0.00372 -0.00494 2.05480 R9 3.30949 -0.02269 -0.00643 -0.14001 -0.14860 3.16089 R10 2.06974 -0.00851 -0.00603 -0.04999 -0.05602 2.01372 R11 2.08169 -0.00992 0.00828 0.05314 0.06549 2.14718 R12 3.71294 -0.00683 -0.01534 -0.01767 -0.01787 3.69507 R13 4.19166 -0.00080 -0.01364 -0.01487 -0.03665 4.15501 R14 2.12036 -0.02337 -0.01468 -0.05667 -0.08314 2.03722 R15 2.50014 -0.00412 0.00114 -0.01143 -0.01030 2.48984 R16 2.02042 -0.00004 0.00214 0.02772 0.02986 2.05029 R17 2.03806 0.00094 -0.00143 -0.00298 -0.00441 2.03365 A1 2.02995 -0.00004 0.00011 0.00035 0.00044 2.03039 A2 2.11776 0.00119 -0.00002 0.00562 0.00559 2.12334 A3 2.13545 -0.00115 -0.00007 -0.00591 -0.00599 2.12945 A4 2.19000 -0.00142 -0.00366 -0.02672 -0.03060 2.15941 A5 2.08586 0.00066 0.00281 0.01562 0.01821 2.10408 A6 2.00425 0.00087 0.00135 0.01336 0.01449 2.01875 A7 2.02074 -0.00640 -0.01496 -0.10525 -0.12041 1.90033 A8 1.92555 0.00152 -0.00061 0.00946 0.00641 1.93197 A9 1.85315 0.00358 0.01007 0.06079 0.07198 1.92513 A10 1.93424 0.00117 0.00244 0.02228 0.02209 1.95633 A11 1.87591 0.00072 0.00413 0.02352 0.02987 1.90579 A12 1.84312 0.00005 0.00136 0.00069 0.00067 1.84378 A13 2.09331 -0.00323 0.00086 -0.03960 -0.03706 2.05626 A14 1.87150 0.00148 0.00645 0.01946 0.03087 1.90236 A15 1.94957 -0.00252 -0.00574 0.01572 0.01135 1.96091 A16 2.58055 0.00030 -0.00291 -0.02741 -0.04735 2.53320 A17 1.84330 -0.00598 -0.00157 -0.01121 -0.01051 1.83280 A18 1.96731 -0.00566 0.00907 -0.03504 -0.03090 1.93642 A19 1.32377 0.00493 -0.00393 0.00978 0.00335 1.32712 A20 1.66444 0.00097 0.00433 0.00254 0.02147 1.68590 A21 1.80412 0.00843 0.01580 0.09199 0.12953 1.93365 A22 1.42962 -0.00050 0.00748 0.02548 0.06265 1.49227 A23 1.68997 0.00527 0.00746 0.03703 0.06907 1.75904 A24 2.86896 -0.03481 0.00378 -0.19967 -0.19445 2.67452 A25 2.10612 -0.00063 -0.00223 0.00350 -0.00316 2.10297 A26 2.13543 0.00428 -0.00628 0.01939 0.00869 2.14412 A27 1.98123 0.00035 -0.00271 0.01319 0.00580 1.98704 D1 -3.06504 -0.00164 -0.00250 -0.02452 -0.02706 -3.09210 D2 -0.01202 0.00003 0.00367 0.00885 0.01257 0.00054 D3 0.06787 -0.00109 -0.00077 -0.01627 -0.01709 0.05078 D4 3.12088 0.00057 0.00539 0.01710 0.02254 -3.13976 D5 -2.32088 0.00142 0.00774 0.03180 0.03785 -2.28303 D6 -0.10669 -0.00090 -0.00279 -0.01589 -0.01834 -0.12503 D7 1.88230 0.00180 0.00371 0.02196 0.02692 1.90922 D8 0.90564 -0.00018 0.00172 -0.00042 -0.00032 0.90532 D9 3.11983 -0.00250 -0.00881 -0.04810 -0.05651 3.06333 D10 -1.17436 0.00021 -0.00231 -0.01025 -0.01125 -1.18561 D11 1.83937 0.01008 -0.01503 -0.00711 -0.02924 1.81013 D12 -2.34506 0.00103 -0.01123 -0.03323 -0.04356 -2.38862 D13 -0.18154 -0.00666 0.00089 -0.05365 -0.05343 -0.23497 D14 2.35500 -0.01083 -0.01322 -0.07389 -0.07907 2.27593 D15 -0.37046 0.01226 -0.00307 0.04770 0.03715 -0.33331 D16 1.72830 0.00321 0.00073 0.02158 0.02282 1.75113 D17 -2.39137 -0.00448 0.01286 0.00116 0.01296 -2.37841 D18 0.14518 -0.00864 -0.00126 -0.01908 -0.01269 0.13249 D19 -2.37634 0.01119 -0.00814 0.02189 0.00617 -2.37017 D20 -0.27758 0.00214 -0.00434 -0.00423 -0.00816 -0.28573 D21 1.88594 -0.00556 0.00779 -0.02465 -0.01802 1.86791 D22 -1.86070 -0.00972 -0.00633 -0.04489 -0.04366 -1.90437 D23 -0.73245 -0.01384 0.00225 -0.11889 -0.09639 -0.82884 D24 -2.84523 -0.00862 -0.00557 -0.10882 -0.10422 -2.94945 D25 0.22657 -0.00863 0.02143 -0.10452 -0.07875 0.14782 D26 2.97794 0.00387 -0.05586 0.01022 -0.04045 2.93749 D27 0.73381 -0.01293 0.02571 -0.09849 -0.06316 0.67066 D28 -2.79800 -0.00043 -0.05158 0.01625 -0.02485 -2.82285 D29 2.20642 0.01215 0.07677 0.17529 0.23682 2.44323 D30 -1.32539 0.02465 -0.00052 0.29003 0.27512 -1.05028 Item Value Threshold Converged? Maximum Force 0.034814 0.000450 NO RMS Force 0.008144 0.000300 NO Maximum Displacement 0.338410 0.001800 NO RMS Displacement 0.101953 0.001200 NO Predicted change in Energy=-1.938954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917216 1.413614 -4.126601 2 1 0 -2.814677 1.793325 -4.572906 3 1 0 -1.333869 0.741806 -4.727483 4 6 0 -1.554628 1.753357 -2.908737 5 6 0 -0.284999 1.301245 -2.265008 6 1 0 -2.158364 2.427784 -2.326093 7 6 0 -0.606770 0.750068 -0.856318 8 1 0 0.216687 0.570621 -2.882157 9 1 0 0.408726 2.133524 -2.173362 10 6 0 -0.614632 -0.909904 -0.650746 11 1 0 0.122790 1.109971 -0.168028 12 1 0 -1.655980 1.021851 -0.515249 13 1 0 -0.348150 -0.742321 0.380319 14 6 0 -1.306145 -1.496257 -1.606772 15 1 0 -1.660575 -0.925875 -2.458940 16 1 0 -1.288695 -2.559556 -1.771742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071823 0.000000 3 H 1.073629 1.822739 0.000000 4 C 1.315329 2.087769 2.092799 0.000000 5 C 2.478364 3.459451 2.734389 1.493569 0.000000 6 H 2.080510 2.425171 3.047784 1.076486 2.186851 7 C 3.585012 4.447051 3.938865 2.473347 1.546525 8 H 2.610138 3.680054 2.416351 2.130053 1.079987 9 H 3.121445 4.032849 3.390730 2.130742 1.087356 10 C 4.379158 5.246997 4.457043 3.615947 2.757477 11 H 4.463645 5.338411 4.800628 3.277066 2.144809 12 H 3.641920 4.289794 4.233803 2.504826 2.240380 13 H 5.236636 6.086682 5.409614 4.301382 3.343338 14 C 3.897473 4.679206 3.840382 3.509537 3.049923 15 H 2.884470 3.632472 2.834463 2.718792 2.624859 16 H 4.661167 5.396546 4.431415 4.468187 4.019514 6 7 8 9 10 6 H 0.000000 7 C 2.717060 0.000000 8 H 3.065800 2.194153 0.000000 9 H 2.588411 2.163282 1.726828 0.000000 10 C 4.041047 1.672671 2.803969 3.553600 0.000000 11 H 3.405516 1.065613 2.768793 2.269534 2.203793 12 H 2.346954 1.136237 3.051678 2.871962 2.198736 13 H 4.544349 1.955347 3.561827 3.919775 1.078051 14 C 4.079436 2.469470 2.866637 4.054271 1.317567 15 H 3.393004 2.547094 2.437771 3.704522 2.088975 16 H 5.092857 3.500947 3.646533 5.006748 2.105312 11 12 13 14 15 11 H 0.000000 12 H 1.814483 0.000000 13 H 1.988329 2.371658 0.000000 14 C 3.302160 2.766708 2.331245 0.000000 15 H 3.545891 2.751653 3.133297 1.084964 0.000000 16 H 4.246129 3.813154 2.969568 1.076161 1.810924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280472 0.773392 -0.010660 2 1 0 -3.053874 1.127569 -0.662743 3 1 0 -2.144996 1.315676 0.905993 4 6 0 -1.539212 -0.267996 -0.320717 5 6 0 -0.491653 -0.837517 0.578735 6 1 0 -1.694198 -0.793646 -1.247266 7 6 0 0.814236 -1.023148 -0.228689 8 1 0 -0.348027 -0.207514 1.444090 9 1 0 -0.811575 -1.801252 0.967587 10 6 0 2.044168 0.084875 0.010858 11 1 0 1.242198 -1.967811 0.016242 12 1 0 0.646519 -0.931280 -1.348719 13 1 0 2.740903 -0.691158 -0.262137 14 6 0 1.578873 1.316775 -0.032801 15 1 0 0.510206 1.500665 -0.068618 16 1 0 2.157202 2.170463 0.275220 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0986144 2.2190187 1.7848525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9508556775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616680662 A.U. after 12 cycles Convg = 0.6782D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005917376 0.001207467 -0.001572221 2 1 -0.001943926 -0.001027812 -0.000606488 3 1 0.001210308 0.000528743 -0.000578651 4 6 0.002628529 0.007499972 -0.015253177 5 6 -0.004517129 -0.001968634 0.009481720 6 1 -0.000322321 -0.000387241 -0.001036279 7 6 -0.023940294 -0.029286435 0.002847672 8 1 -0.000861001 -0.005015701 0.001088139 9 1 -0.003657630 0.002433367 0.001522887 10 6 -0.029140703 0.122473688 -0.012654707 11 1 0.003516978 0.008418280 0.011396675 12 1 0.033092417 0.003012595 -0.007867900 13 1 0.009003117 -0.066280030 0.001869483 14 6 0.031834901 -0.035159291 -0.007653345 15 1 0.004758291 -0.003195455 0.008807865 16 1 -0.015744159 -0.003253513 0.010208325 ------------------------------------------------------------------- Cartesian Forces: Max 0.122473688 RMS 0.023537401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042570968 RMS 0.009954666 Search for a local minimum. Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.82D-02 DEPred=-1.94D-02 R= 1.45D+00 SS= 1.41D+00 RLast= 5.68D-01 DXNew= 3.4006D+00 1.7027D+00 Trust test= 1.45D+00 RLast= 5.68D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00678 0.01033 0.01799 0.02338 Eigenvalues --- 0.02741 0.03189 0.03196 0.03429 0.04077 Eigenvalues --- 0.04428 0.04778 0.05269 0.08692 0.09926 Eigenvalues --- 0.10819 0.12302 0.14559 0.15994 0.15999 Eigenvalues --- 0.16006 0.16082 0.16475 0.16707 0.22088 Eigenvalues --- 0.25186 0.27120 0.30040 0.32738 0.34919 Eigenvalues --- 0.35277 0.35592 0.36343 0.36675 0.36780 Eigenvalues --- 0.36821 0.38262 0.59307 0.61529 0.63271 Eigenvalues --- 0.89552 0.99699 RFO step: Lambda=-2.41697836D-02 EMin= 2.76670679D-03 Quartic linear search produced a step of 0.67094. Iteration 1 RMS(Cart)= 0.09034617 RMS(Int)= 0.04657628 Iteration 2 RMS(Cart)= 0.03229714 RMS(Int)= 0.02186616 Iteration 3 RMS(Cart)= 0.00742968 RMS(Int)= 0.01874091 Iteration 4 RMS(Cart)= 0.00102178 RMS(Int)= 0.01873008 Iteration 5 RMS(Cart)= 0.00004520 RMS(Int)= 0.01873003 Iteration 6 RMS(Cart)= 0.00000513 RMS(Int)= 0.01873003 Iteration 7 RMS(Cart)= 0.00000022 RMS(Int)= 0.01873003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02545 0.00152 -0.00281 0.00082 -0.00199 2.02346 R2 2.02886 0.00065 -0.00223 0.00017 -0.00206 2.02680 R3 2.48561 0.00420 -0.00026 0.00490 0.00464 2.49025 R4 2.82244 0.01427 -0.03085 0.00382 -0.02703 2.79540 R5 2.03426 -0.00062 -0.00309 -0.00225 -0.00534 2.02892 R6 2.92251 0.00472 -0.00562 0.01083 0.00521 2.92771 R7 2.04088 0.00237 -0.00917 -0.00442 -0.01359 2.02729 R8 2.05480 -0.00034 -0.00332 -0.00041 -0.00373 2.05108 R9 3.16089 -0.02721 -0.09970 -0.16662 -0.24680 2.91410 R10 2.01372 0.01261 -0.03759 -0.00540 -0.04298 1.97073 R11 2.14718 -0.02457 0.04394 0.01721 0.06851 2.21568 R12 3.69507 0.01457 -0.01199 0.07567 0.07241 3.76748 R13 4.15501 -0.00748 -0.02459 0.04432 0.00145 4.15646 R14 2.03722 -0.00564 -0.05578 -0.05746 -0.12903 1.90819 R15 2.48984 -0.00067 -0.00691 -0.01244 -0.01935 2.47049 R16 2.05029 -0.01015 0.02004 0.00635 0.02638 2.07667 R17 2.03365 0.00139 -0.00296 -0.00087 -0.00383 2.02982 A1 2.03039 -0.00023 0.00029 0.00008 0.00036 2.03075 A2 2.12334 0.00112 0.00375 0.00501 0.00874 2.13208 A3 2.12945 -0.00090 -0.00402 -0.00508 -0.00912 2.12033 A4 2.15941 0.00744 -0.02053 0.00039 -0.02040 2.13901 A5 2.10408 -0.00471 0.01222 -0.00271 0.00924 2.11332 A6 2.01875 -0.00268 0.00972 0.00253 0.01199 2.03074 A7 1.90033 0.02322 -0.08079 0.00941 -0.07151 1.82883 A8 1.93197 -0.00653 0.00430 0.00453 0.00611 1.93808 A9 1.92513 -0.00838 0.04830 -0.00067 0.04855 1.97368 A10 1.95633 -0.00974 0.01482 -0.01260 -0.00004 1.95630 A11 1.90579 -0.00574 0.02004 0.00061 0.02289 1.92868 A12 1.84378 0.00606 0.00045 -0.00169 -0.00253 1.84125 A13 2.05626 -0.00427 -0.02486 -0.03459 -0.04965 2.00661 A14 1.90236 0.00150 0.02071 0.01707 0.05224 1.95461 A15 1.96091 -0.00715 0.00761 -0.03859 -0.02468 1.93623 A16 2.53320 0.00042 -0.03177 -0.02279 -0.09635 2.43685 A17 1.83280 -0.00490 -0.00705 -0.01581 -0.01615 1.81665 A18 1.93642 -0.00490 -0.02073 -0.03653 -0.07152 1.86490 A19 1.32712 0.00479 0.00224 0.03267 0.02845 1.35557 A20 1.68590 0.00609 0.01440 0.05118 0.10300 1.78890 A21 1.93365 0.01347 0.08690 0.07796 0.17472 2.10836 A22 1.49227 0.00969 0.04204 0.07905 0.19213 1.68441 A23 1.75904 0.01322 0.04634 0.08059 0.15556 1.91460 A24 2.67452 -0.04257 -0.13046 -0.20015 -0.32419 2.35033 A25 2.10297 -0.00399 -0.00212 -0.01530 -0.01979 2.08318 A26 2.14412 0.00526 0.00583 0.02300 0.02646 2.17058 A27 1.98704 0.00160 0.00389 0.02168 0.02315 2.01019 D1 -3.09210 -0.00202 -0.01816 -0.01242 -0.03061 -3.12271 D2 0.00054 -0.00068 0.00843 -0.00719 0.00127 0.00181 D3 0.05078 -0.00174 -0.01147 -0.01266 -0.02416 0.02662 D4 -3.13976 -0.00040 0.01512 -0.00743 0.00772 -3.13205 D5 -2.28303 0.00176 0.02539 0.03540 0.05929 -2.22374 D6 -0.12503 0.00101 -0.01230 0.02897 0.01686 -0.10817 D7 1.90922 -0.00056 0.01806 0.02921 0.04854 1.95776 D8 0.90532 0.00056 -0.00022 0.03054 0.02885 0.93417 D9 3.06333 -0.00019 -0.03791 0.02411 -0.01359 3.04974 D10 -1.18561 -0.00177 -0.00755 0.02435 0.01810 -1.16751 D11 1.81013 0.01155 -0.01962 0.06091 0.01734 1.82746 D12 -2.38862 0.00329 -0.02923 0.02963 0.00161 -2.38701 D13 -0.23497 -0.00678 -0.03585 -0.03119 -0.07002 -0.30499 D14 2.27593 -0.00769 -0.05305 -0.04449 -0.07016 2.20577 D15 -0.33331 0.01002 0.02492 0.05696 0.05725 -0.27606 D16 1.75113 0.00176 0.01531 0.02568 0.04153 1.79266 D17 -2.37841 -0.00831 0.00869 -0.03513 -0.03010 -2.40851 D18 0.13249 -0.00922 -0.00851 -0.04844 -0.03025 0.10224 D19 -2.37017 0.01195 0.00414 0.06615 0.04576 -2.32441 D20 -0.28573 0.00369 -0.00547 0.03487 0.03004 -0.25569 D21 1.86791 -0.00638 -0.01209 -0.02595 -0.04159 1.82633 D22 -1.90437 -0.00729 -0.02930 -0.03925 -0.04173 -1.94610 D23 -0.82884 -0.00713 -0.06467 0.00139 -0.00524 -0.83408 D24 -2.94945 -0.00251 -0.06993 0.01368 -0.02910 -2.97855 D25 0.14782 -0.00301 -0.05284 -0.09204 -0.13284 0.01497 D26 2.93749 0.00724 -0.02714 0.01397 -0.00086 2.93664 D27 0.67066 -0.00995 -0.04237 -0.09506 -0.10340 0.56725 D28 -2.82285 0.00030 -0.01668 0.01095 0.02858 -2.79427 D29 2.44323 0.01407 0.15889 0.13294 0.24535 2.68859 D30 -1.05028 0.02432 0.18459 0.23895 0.37734 -0.67294 Item Value Threshold Converged? Maximum Force 0.042571 0.000450 NO RMS Force 0.009955 0.000300 NO Maximum Displacement 0.291622 0.001800 NO RMS Displacement 0.099396 0.001200 NO Predicted change in Energy=-3.516675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924529 1.379247 -4.059233 2 1 0 -2.839183 1.728036 -4.493170 3 1 0 -1.357085 0.680353 -4.642235 4 6 0 -1.516011 1.775775 -2.870775 5 6 0 -0.242820 1.317733 -2.272942 6 1 0 -2.093541 2.469062 -2.288919 7 6 0 -0.633811 0.781215 -0.873106 8 1 0 0.218199 0.562832 -2.879967 9 1 0 0.494736 2.109080 -2.184425 10 6 0 -0.654093 -0.755584 -0.747305 11 1 0 0.037467 1.087373 -0.136069 12 1 0 -1.691373 1.174322 -0.554103 13 1 0 -0.434484 -0.866061 0.232087 14 6 0 -1.257724 -1.492613 -1.642581 15 1 0 -1.743259 -1.007847 -2.501007 16 1 0 -1.158987 -2.559670 -1.716074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070769 0.000000 3 H 1.072538 1.821120 0.000000 4 C 1.317784 2.094094 2.088846 0.000000 5 C 2.454132 3.440765 2.694696 1.479264 0.000000 6 H 2.085731 2.442094 3.046300 1.073660 2.179675 7 C 3.489270 4.343386 3.839223 2.399606 1.549280 8 H 2.578466 3.647973 2.366626 2.116317 1.072796 9 H 3.146491 4.073146 3.392836 2.150644 1.085382 10 C 4.140095 4.997449 4.210297 3.414646 2.606791 11 H 4.396116 5.260218 4.734551 3.219598 2.167453 12 H 3.518849 4.140087 4.131414 2.399889 2.252394 13 H 5.067255 5.902539 5.196307 4.216248 3.328793 14 C 3.812141 4.582516 3.705345 3.501076 3.053756 15 H 2.856422 3.557361 2.753908 2.817254 2.776986 16 H 4.646667 5.377708 4.370287 4.500764 4.022899 6 7 8 9 10 6 H 0.000000 7 C 2.642758 0.000000 8 H 3.054045 2.191142 0.000000 9 H 2.615279 2.180918 1.717886 0.000000 10 C 3.853172 1.542073 2.654687 3.404618 0.000000 11 H 3.329418 1.042867 2.799425 2.334254 2.061154 12 H 2.201744 1.172490 3.070835 2.882845 2.199504 13 H 4.497887 1.993665 3.486059 3.943912 1.009773 14 C 4.100148 2.480252 2.816794 4.041893 1.307326 15 H 3.500939 2.661142 2.541252 3.850205 2.079758 16 H 5.146813 3.485386 3.605732 4.975075 2.109065 11 12 13 14 15 11 H 0.000000 12 H 1.780786 0.000000 13 H 2.043081 2.522107 0.000000 14 C 3.256290 2.912967 2.141184 0.000000 15 H 3.626826 2.924891 3.033611 1.098926 0.000000 16 H 4.150764 3.946683 2.681146 1.074132 1.834571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179244 0.823925 -0.035892 2 1 0 -2.925196 1.209062 -0.700550 3 1 0 -1.998812 1.390350 0.856826 4 6 0 -1.509288 -0.280257 -0.297608 5 6 0 -0.493680 -0.832777 0.625150 6 1 0 -1.689048 -0.837594 -1.197501 7 6 0 0.770340 -1.027960 -0.249165 8 1 0 -0.316737 -0.166329 1.446995 9 1 0 -0.794181 -1.773952 1.074532 10 6 0 1.881703 0.018283 -0.029536 11 1 0 1.239264 -1.939963 -0.059611 12 1 0 0.496991 -1.016827 -1.389292 13 1 0 2.699665 -0.525761 -0.263190 14 6 0 1.603504 1.295442 -0.005667 15 1 0 0.561715 1.622316 -0.130038 16 1 0 2.286332 2.058761 0.318140 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0036505 2.3690839 1.8834040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2938347397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.646711639 A.U. after 12 cycles Convg = 0.6366D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006543844 0.003183740 0.001334695 2 1 -0.002673817 -0.000461319 -0.000396356 3 1 0.001248636 0.000165222 -0.001461577 4 6 -0.001245711 0.009979110 -0.032417233 5 6 -0.003279753 0.002256339 0.021324608 6 1 -0.000734281 0.001225906 -0.001286168 7 6 -0.042704938 -0.007694659 -0.002793895 8 1 0.000294012 -0.008294703 -0.000774296 9 1 -0.005275270 0.005426911 0.001910718 10 6 -0.042583070 0.062440162 -0.034509265 11 1 0.020346611 0.018197543 0.019913248 12 1 0.043683772 -0.012764649 -0.012314032 13 1 0.029022549 -0.050109024 0.048220499 14 6 0.009969711 -0.012182153 -0.028632130 15 1 0.013234696 -0.009021119 0.010498838 16 1 -0.012759301 -0.002347306 0.011382346 ------------------------------------------------------------------- Cartesian Forces: Max 0.062440162 RMS 0.021110614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043044490 RMS 0.012201415 Search for a local minimum. Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.00D-02 DEPred=-3.52D-02 R= 8.54D-01 SS= 1.41D+00 RLast= 7.72D-01 DXNew= 3.4006D+00 2.3153D+00 Trust test= 8.54D-01 RLast= 7.72D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00706 0.01741 0.02166 0.02814 Eigenvalues --- 0.03110 0.03191 0.03211 0.03432 0.04218 Eigenvalues --- 0.04445 0.04915 0.06234 0.08112 0.10314 Eigenvalues --- 0.10870 0.11794 0.14519 0.14929 0.15999 Eigenvalues --- 0.16005 0.16017 0.16096 0.16678 0.20098 Eigenvalues --- 0.22107 0.27071 0.29805 0.32014 0.34692 Eigenvalues --- 0.35265 0.35586 0.36343 0.36676 0.36779 Eigenvalues --- 0.36828 0.37698 0.58581 0.62865 0.63175 Eigenvalues --- 0.84817 0.90163 RFO step: Lambda=-2.21051549D-02 EMin= 2.80647159D-03 Quartic linear search produced a step of 0.16620. Iteration 1 RMS(Cart)= 0.05491977 RMS(Int)= 0.00682934 Iteration 2 RMS(Cart)= 0.00448621 RMS(Int)= 0.00314555 Iteration 3 RMS(Cart)= 0.00008062 RMS(Int)= 0.00314494 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00314494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02346 0.00229 -0.00033 0.00373 0.00340 2.02686 R2 2.02680 0.00135 -0.00034 0.00269 0.00235 2.02915 R3 2.49025 0.00207 0.00077 0.00237 0.00314 2.49339 R4 2.79540 0.02676 -0.00449 0.03432 0.02983 2.82523 R5 2.02892 0.00049 -0.00089 0.00167 0.00079 2.02971 R6 2.92771 0.01070 0.00087 0.02018 0.02105 2.94876 R7 2.02729 0.00640 -0.00226 0.00808 0.00582 2.03311 R8 2.05108 0.00053 -0.00062 0.00345 0.00283 2.05391 R9 2.91410 -0.00385 -0.04102 -0.05535 -0.09007 2.82403 R10 1.97073 0.03251 -0.00714 0.04487 0.03773 2.00846 R11 2.21568 -0.03536 0.01139 -0.02999 -0.01645 2.19924 R12 3.76748 0.03080 0.01203 0.07939 0.08982 3.85730 R13 4.15646 -0.01391 0.00024 0.02212 0.01841 4.17487 R14 1.90819 0.03840 -0.02144 0.05846 0.03711 1.94530 R15 2.47049 0.01308 -0.00322 0.00628 0.00306 2.47355 R16 2.07667 -0.01803 0.00439 -0.01218 -0.00779 2.06888 R17 2.02982 0.00038 -0.00064 -0.00088 -0.00152 2.02830 A1 2.03075 -0.00022 0.00006 0.00005 0.00011 2.03085 A2 2.13208 0.00002 0.00145 -0.00109 0.00036 2.13244 A3 2.12033 0.00020 -0.00152 0.00103 -0.00049 2.11984 A4 2.13901 0.01261 -0.00339 0.01663 0.01315 2.15215 A5 2.11332 -0.00781 0.00154 -0.01232 -0.01088 2.10244 A6 2.03074 -0.00480 0.00199 -0.00406 -0.00216 2.02858 A7 1.82883 0.04304 -0.01189 0.07468 0.06294 1.89176 A8 1.93808 -0.01229 0.00102 -0.02263 -0.02135 1.91673 A9 1.97368 -0.01634 0.00807 -0.02173 -0.01395 1.95973 A10 1.95630 -0.01543 -0.00001 -0.03097 -0.03089 1.92540 A11 1.92868 -0.01135 0.00380 -0.01325 -0.00955 1.91913 A12 1.84125 0.01046 -0.00042 0.01086 0.00996 1.85121 A13 2.00661 -0.00511 -0.00825 -0.01366 -0.01925 1.98736 A14 1.95461 -0.00300 0.00868 -0.01726 -0.00655 1.94806 A15 1.93623 -0.00742 -0.00410 -0.05101 -0.05453 1.88170 A16 2.43685 0.00123 -0.01601 -0.01677 -0.03936 2.39749 A17 1.81665 0.00682 -0.00268 0.02442 0.02168 1.83833 A18 1.86490 -0.00037 -0.01189 0.00352 -0.01211 1.85278 A19 1.35557 0.00262 0.00473 0.02540 0.03009 1.38566 A20 1.78890 0.00809 0.01712 0.07191 0.09561 1.88451 A21 2.10836 0.01322 0.02904 0.02674 0.05450 2.16286 A22 1.68441 0.00749 0.03193 0.07570 0.11857 1.80297 A23 1.91460 0.01422 0.02585 0.01271 0.04154 1.95614 A24 2.35033 -0.01850 -0.05388 -0.08370 -0.13826 2.21208 A25 2.08318 0.00197 -0.00329 0.01811 0.00944 2.09261 A26 2.17058 -0.00147 0.00440 -0.00128 -0.00226 2.16832 A27 2.01019 0.00049 0.00385 0.01334 0.01180 2.02199 D1 -3.12271 -0.00166 -0.00509 -0.01377 -0.01882 -3.14153 D2 0.00181 -0.00091 0.00021 0.00412 0.00429 0.00610 D3 0.02662 -0.00155 -0.00401 -0.01189 -0.01587 0.01075 D4 -3.13205 -0.00081 0.00128 0.00600 0.00725 -3.12480 D5 -2.22374 0.00204 0.00985 0.03052 0.04035 -2.18339 D6 -0.10817 0.00311 0.00280 0.02661 0.02934 -0.07883 D7 1.95776 -0.00295 0.00807 0.01030 0.01854 1.97631 D8 0.93417 0.00137 0.00479 0.01351 0.01822 0.95240 D9 3.04974 0.00244 -0.00226 0.00960 0.00721 3.05695 D10 -1.16751 -0.00363 0.00301 -0.00671 -0.00358 -1.17109 D11 1.82746 0.00061 0.00288 -0.02726 -0.02783 1.79964 D12 -2.38701 0.00368 0.00027 -0.01787 -0.01794 -2.40495 D13 -0.30499 -0.00381 -0.01164 -0.05945 -0.07166 -0.37665 D14 2.20577 0.00241 -0.01166 -0.02900 -0.03682 2.16895 D15 -0.27606 -0.00309 0.00952 -0.02980 -0.02347 -0.29953 D16 1.79266 -0.00002 0.00690 -0.02040 -0.01358 1.77907 D17 -2.40851 -0.00751 -0.00500 -0.06199 -0.06730 -2.47581 D18 0.10224 -0.00129 -0.00503 -0.03153 -0.03246 0.06978 D19 -2.32441 0.00095 0.00761 -0.01521 -0.01092 -2.33533 D20 -0.25569 0.00402 0.00499 -0.00581 -0.00104 -0.25673 D21 1.82633 -0.00347 -0.00691 -0.04740 -0.05475 1.77157 D22 -1.94610 0.00275 -0.00694 -0.01695 -0.01991 -1.96602 D23 -0.83408 0.00192 -0.00087 -0.01777 -0.01031 -0.84439 D24 -2.97855 0.00386 -0.00484 -0.00541 -0.00583 -2.98439 D25 0.01497 0.00412 -0.02208 -0.04099 -0.06095 -0.04598 D26 2.93664 0.00981 -0.00014 0.13101 0.13306 3.06969 D27 0.56725 -0.00303 -0.01719 -0.06873 -0.08080 0.48645 D28 -2.79427 0.00266 0.00475 0.10327 0.11320 -2.68107 D29 2.68859 0.01062 0.04078 -0.00535 0.02809 2.71668 D30 -0.67294 0.01631 0.06272 0.16665 0.22210 -0.45084 Item Value Threshold Converged? Maximum Force 0.043044 0.000450 NO RMS Force 0.012201 0.000300 NO Maximum Displacement 0.220628 0.001800 NO RMS Displacement 0.056057 0.001200 NO Predicted change in Energy=-1.477011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917425 1.385557 -4.095364 2 1 0 -2.825761 1.728774 -4.550916 3 1 0 -1.341088 0.674960 -4.657410 4 6 0 -1.528307 1.799857 -2.904619 5 6 0 -0.267823 1.338466 -2.246236 6 1 0 -2.125097 2.499511 -2.349673 7 6 0 -0.628199 0.764389 -0.840724 8 1 0 0.202931 0.581982 -2.849255 9 1 0 0.460748 2.138556 -2.144510 10 6 0 -0.631251 -0.728789 -0.780075 11 1 0 0.068981 1.074213 -0.100749 12 1 0 -1.655152 1.212279 -0.525830 13 1 0 -0.363152 -0.982812 0.180799 14 6 0 -1.237044 -1.494073 -1.652256 15 1 0 -1.818625 -1.043238 -2.462874 16 1 0 -1.190234 -2.566378 -1.650131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072567 0.000000 3 H 1.073782 1.823765 0.000000 4 C 1.319444 2.097316 2.091105 0.000000 5 C 2.478443 3.465103 2.721377 1.495048 0.000000 6 H 2.081216 2.435249 3.044554 1.074077 2.192760 7 C 3.555368 4.418693 3.883722 2.478316 1.560417 8 H 2.587360 3.658382 2.379509 2.117420 1.075875 9 H 3.166789 4.093880 3.421022 2.156113 1.086880 10 C 4.137130 5.007468 4.184269 3.422345 2.560323 11 H 4.472102 5.349016 4.786529 3.307503 2.187781 12 H 3.583348 4.223554 4.178193 2.453563 2.213685 13 H 5.129377 5.983834 5.206998 4.315163 3.359750 14 C 3.837182 4.616600 3.707624 3.535989 3.052127 15 H 2.928110 3.613626 2.827761 2.891818 2.850339 16 H 4.703803 5.434872 4.424110 4.555441 4.056352 6 7 8 9 10 6 H 0.000000 7 C 2.743772 0.000000 8 H 3.057158 2.181340 0.000000 9 H 2.618965 2.184948 1.728021 0.000000 10 C 3.888076 1.494412 2.587564 3.357948 0.000000 11 H 3.450089 1.062833 2.795446 2.337363 2.050031 12 H 2.281276 1.163785 3.041060 2.820487 2.209244 13 H 4.651270 2.041193 3.456914 3.978544 1.029409 14 C 4.150150 2.475868 2.795772 4.039901 1.308947 15 H 3.557782 2.704811 2.622465 3.926922 2.083398 16 H 5.198708 3.473476 3.645680 5.010644 2.108600 11 12 13 14 15 11 H 0.000000 12 H 1.781120 0.000000 13 H 2.120698 2.643296 0.000000 14 C 3.272456 2.961079 2.094078 0.000000 15 H 3.691381 2.977620 3.018454 1.094802 0.000000 16 H 4.152121 3.969692 2.558135 1.073329 1.837221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206119 0.820715 -0.012725 2 1 0 -2.968623 1.207918 -0.660073 3 1 0 -2.000947 1.388602 0.875204 4 6 0 -1.543465 -0.285845 -0.290840 5 6 0 -0.476568 -0.848009 0.592829 6 1 0 -1.751174 -0.833156 -1.191366 7 6 0 0.820606 -1.028790 -0.255440 8 1 0 -0.294606 -0.179285 1.415754 9 1 0 -0.765872 -1.797676 1.035259 10 6 0 1.853485 0.023556 -0.012548 11 1 0 1.303316 -1.951067 -0.040939 12 1 0 0.509306 -1.079070 -1.375690 13 1 0 2.767819 -0.422636 -0.169362 14 6 0 1.600026 1.307700 -0.003959 15 1 0 0.589322 1.665939 -0.224715 16 1 0 2.323666 2.064464 0.232023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9892321 2.3426657 1.8543364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5507753942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.664705147 A.U. after 12 cycles Convg = 0.2925D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002969631 0.002277717 0.002857428 2 1 -0.000916398 -0.000022997 0.000111234 3 1 0.000626369 0.000516596 -0.000915896 4 6 0.000585579 0.002819475 -0.018393728 5 6 -0.000024775 0.001073662 0.012587740 6 1 -0.000466711 0.001610137 -0.000337362 7 6 -0.032250180 0.025570602 -0.004106473 8 1 0.001431676 -0.004838272 -0.000652804 9 1 -0.005428415 0.003954586 0.000790894 10 6 -0.039833361 0.023033533 -0.008427247 11 1 0.010596907 0.012827344 0.007309113 12 1 0.037120063 -0.019837236 -0.008123000 13 1 0.026570219 -0.036003813 0.025934802 14 6 -0.004921304 -0.005242673 -0.021071412 15 1 0.015723186 -0.007452760 0.004672719 16 1 -0.005843227 -0.000285903 0.007763994 ------------------------------------------------------------------- Cartesian Forces: Max 0.039833361 RMS 0.014621383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031158792 RMS 0.008166382 Search for a local minimum. Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.80D-02 DEPred=-1.48D-02 R= 1.22D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 3.8939D+00 1.3185D+00 Trust test= 1.22D+00 RLast= 4.40D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00711 0.01736 0.02359 0.02420 Eigenvalues --- 0.02920 0.03186 0.03198 0.03582 0.04045 Eigenvalues --- 0.04578 0.05044 0.06544 0.08549 0.10209 Eigenvalues --- 0.11147 0.12137 0.13532 0.15937 0.15999 Eigenvalues --- 0.16012 0.16022 0.16269 0.16917 0.22111 Eigenvalues --- 0.22667 0.27029 0.29666 0.30921 0.34411 Eigenvalues --- 0.35241 0.35521 0.36255 0.36676 0.36772 Eigenvalues --- 0.36828 0.37062 0.42500 0.61805 0.62964 Eigenvalues --- 0.71757 0.84414 RFO step: Lambda=-1.61323166D-02 EMin= 2.79254558D-03 Quartic linear search produced a step of 0.86187. Iteration 1 RMS(Cart)= 0.07972998 RMS(Int)= 0.02000606 Iteration 2 RMS(Cart)= 0.01538280 RMS(Int)= 0.00262390 Iteration 3 RMS(Cart)= 0.00040429 RMS(Int)= 0.00256884 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00256884 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00256884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02686 0.00072 0.00293 0.00028 0.00320 2.03006 R2 2.02915 0.00047 0.00203 0.00150 0.00353 2.03268 R3 2.49339 -0.00176 0.00270 -0.00496 -0.00226 2.49113 R4 2.82523 0.01222 0.02571 -0.00596 0.01974 2.84498 R5 2.02971 0.00113 0.00068 0.00613 0.00681 2.03652 R6 2.94876 0.00463 0.01814 -0.00749 0.01064 2.95940 R7 2.03311 0.00439 0.00501 0.00816 0.01317 2.04628 R8 2.05391 -0.00065 0.00244 0.00024 0.00268 2.05659 R9 2.82403 0.01504 -0.07762 0.10827 0.03899 2.86302 R10 2.00846 0.01578 0.03252 0.00002 0.03254 2.04100 R11 2.19924 -0.03116 -0.01418 -0.03531 -0.04692 2.15231 R12 3.85730 0.02612 0.07741 0.15462 0.22684 4.08414 R13 4.17487 -0.01346 0.01586 0.09438 0.10618 4.28105 R14 1.94530 0.02055 0.03198 0.02226 0.05882 2.00412 R15 2.47355 0.01105 0.00264 0.00822 0.01086 2.48441 R16 2.06888 -0.01488 -0.00672 -0.01528 -0.02200 2.04688 R17 2.02830 0.00005 -0.00131 0.00109 -0.00022 2.02808 A1 2.03085 -0.00002 0.00009 0.00125 0.00130 2.03216 A2 2.13244 -0.00051 0.00031 -0.00585 -0.00558 2.12686 A3 2.11984 0.00054 -0.00042 0.00476 0.00430 2.12415 A4 2.15215 0.00758 0.01133 0.00295 0.01419 2.16635 A5 2.10244 -0.00439 -0.00938 0.00064 -0.00882 2.09362 A6 2.02858 -0.00319 -0.00186 -0.00356 -0.00551 2.02307 A7 1.89176 0.02190 0.05424 -0.00740 0.04723 1.93900 A8 1.91673 -0.00535 -0.01840 0.00630 -0.01161 1.90512 A9 1.95973 -0.00970 -0.01203 -0.02184 -0.03407 1.92566 A10 1.92540 -0.00768 -0.02663 0.00828 -0.01812 1.90728 A11 1.91913 -0.00551 -0.00823 -0.00466 -0.01279 1.90634 A12 1.85121 0.00544 0.00858 0.02016 0.02818 1.87939 A13 1.98736 0.00124 -0.01659 0.00794 -0.00287 1.98449 A14 1.94806 -0.00562 -0.00565 -0.05397 -0.06100 1.88706 A15 1.88170 -0.00020 -0.04699 0.02342 -0.02415 1.85755 A16 2.39749 0.00063 -0.03393 -0.05047 -0.09069 2.30680 A17 1.83833 0.00661 0.01869 0.04570 0.06198 1.90031 A18 1.85278 -0.00053 -0.01044 -0.04871 -0.06594 1.78684 A19 1.38566 0.00330 0.02593 0.04232 0.06787 1.45352 A20 1.88451 0.00149 0.08241 0.05759 0.14672 2.03123 A21 2.16286 0.00829 0.04697 0.00881 0.05219 2.21505 A22 1.80297 0.00347 0.10219 0.06901 0.17405 1.97702 A23 1.95614 0.01023 0.03580 0.04219 0.07715 2.03328 A24 2.21208 -0.00417 -0.11916 0.00015 -0.12269 2.08939 A25 2.09261 0.00410 0.00813 0.03725 0.04000 2.13262 A26 2.16832 -0.00491 -0.00195 -0.04922 -0.05654 2.11177 A27 2.02199 0.00080 0.01017 0.01037 0.01515 2.03714 D1 -3.14153 -0.00041 -0.01622 0.00874 -0.00744 3.13422 D2 0.00610 -0.00049 0.00370 0.00256 0.00622 0.01232 D3 0.01075 -0.00091 -0.01368 -0.01085 -0.02449 -0.01374 D4 -3.12480 -0.00099 0.00625 -0.01704 -0.01083 -3.13563 D5 -2.18339 0.00043 0.03477 -0.01416 0.02051 -2.16289 D6 -0.07883 0.00132 0.02528 -0.00482 0.02036 -0.05848 D7 1.97631 -0.00143 0.01598 0.01083 0.02711 2.00342 D8 0.95240 0.00050 0.01571 -0.00820 0.00734 0.95973 D9 3.05695 0.00140 0.00622 0.00113 0.00719 3.06414 D10 -1.17109 -0.00135 -0.00309 0.01679 0.01394 -1.15715 D11 1.79964 -0.00254 -0.02398 -0.03229 -0.05676 1.74288 D12 -2.40495 0.00282 -0.01546 -0.00665 -0.02297 -2.42792 D13 -0.37665 -0.00106 -0.06176 -0.08138 -0.14242 -0.51907 D14 2.16895 0.00374 -0.03173 0.01666 -0.01516 2.15379 D15 -0.29953 -0.00501 -0.02022 -0.04038 -0.06073 -0.36025 D16 1.77907 0.00035 -0.01171 -0.01473 -0.02694 1.75214 D17 -2.47581 -0.00353 -0.05800 -0.08946 -0.14638 -2.62220 D18 0.06978 0.00127 -0.02798 0.00858 -0.01913 0.05066 D19 -2.33533 -0.00381 -0.00941 -0.06709 -0.07682 -2.41214 D20 -0.25673 0.00155 -0.00089 -0.04144 -0.04302 -0.29975 D21 1.77157 -0.00233 -0.04719 -0.11618 -0.16247 1.60910 D22 -1.96602 0.00247 -0.01716 -0.01814 -0.03521 -2.00123 D23 -0.84439 0.00105 -0.00888 -0.00203 -0.00825 -0.85263 D24 -2.98439 0.00270 -0.00503 0.02866 0.02679 -2.95759 D25 -0.04598 0.00366 -0.05253 0.07592 0.02403 -0.02195 D26 3.06969 0.00286 0.11468 -0.00129 0.11384 -3.09966 D27 0.48645 0.00013 -0.06964 0.06702 -0.00008 0.48637 D28 -2.68107 -0.00068 0.09757 -0.01020 0.08973 -2.59134 D29 2.71668 0.01422 0.02421 0.23472 0.25603 2.97271 D30 -0.45084 0.01341 0.19142 0.15751 0.34584 -0.10500 Item Value Threshold Converged? Maximum Force 0.031159 0.000450 NO RMS Force 0.008166 0.000300 NO Maximum Displacement 0.320462 0.001800 NO RMS Displacement 0.089222 0.001200 NO Predicted change in Energy=-1.504471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894612 1.401171 -4.135484 2 1 0 -2.796666 1.739263 -4.610911 3 1 0 -1.291709 0.705635 -4.692041 4 6 0 -1.540361 1.820655 -2.937019 5 6 0 -0.294045 1.374146 -2.220188 6 1 0 -2.168655 2.513763 -2.402008 7 6 0 -0.636917 0.769458 -0.816870 8 1 0 0.211039 0.625915 -2.818178 9 1 0 0.389203 2.211536 -2.092338 10 6 0 -0.659428 -0.745267 -0.795398 11 1 0 0.102624 1.118031 -0.111115 12 1 0 -1.581651 1.296757 -0.460984 13 1 0 -0.215038 -1.152393 0.077239 14 6 0 -1.280027 -1.537807 -1.641065 15 1 0 -1.876747 -1.154287 -2.459647 16 1 0 -1.263506 -2.603320 -1.513816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074262 0.000000 3 H 1.075648 1.827530 0.000000 4 C 1.318248 2.094479 2.094086 0.000000 5 C 2.496178 3.480227 2.748144 1.505497 0.000000 6 H 2.077956 2.423531 3.046738 1.077678 2.201352 7 C 3.604728 4.472112 3.930620 2.533034 1.566050 8 H 2.601939 3.674198 2.403325 2.123424 1.082844 9 H 3.169692 4.088522 3.442623 2.142310 1.088299 10 C 4.158010 5.029792 4.205796 3.456376 2.579814 11 H 4.501630 5.388876 4.806154 3.343474 2.161280 12 H 3.689282 4.346719 4.281978 2.531190 2.181448 13 H 5.204680 6.083192 5.230442 4.436355 3.415818 14 C 3.903516 4.675400 3.787034 3.609230 3.128421 15 H 3.055997 3.721132 2.963978 3.031719 2.992534 16 H 4.827773 5.549830 4.588147 4.655504 4.154402 6 7 8 9 10 6 H 0.000000 7 C 2.810958 0.000000 8 H 3.065960 2.178272 0.000000 9 H 2.594200 2.181589 1.752934 0.000000 10 C 3.934493 1.515044 2.594125 3.394755 0.000000 11 H 3.514964 1.080053 2.753565 2.281036 2.126228 12 H 2.365006 1.138956 3.036467 2.717058 2.265434 13 H 4.837767 2.161232 3.424523 4.048233 1.060533 14 C 4.217098 2.533054 2.879334 4.128868 1.314692 15 H 3.680099 2.817213 2.767040 4.074090 2.102115 16 H 5.271881 3.500569 3.782010 5.123375 2.081681 11 12 13 14 15 11 H 0.000000 12 H 1.729490 0.000000 13 H 2.300263 2.855810 0.000000 14 C 3.362432 3.085178 2.057988 0.000000 15 H 3.820595 3.176374 3.032667 1.083161 0.000000 16 H 4.205037 4.052194 2.394980 1.073212 1.835853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218072 0.859143 0.016232 2 1 0 -2.977746 1.273265 -0.620507 3 1 0 -2.008566 1.396939 0.923922 4 6 0 -1.580618 -0.252447 -0.293281 5 6 0 -0.502733 -0.872221 0.555581 6 1 0 -1.809181 -0.765594 -1.212970 7 6 0 0.819396 -1.061901 -0.262042 8 1 0 -0.308083 -0.231396 1.406467 9 1 0 -0.829928 -1.837608 0.936849 10 6 0 1.853400 0.015550 -0.006508 11 1 0 1.241751 -2.020793 -0.000017 12 1 0 0.507877 -1.220323 -1.346053 13 1 0 2.839761 -0.367502 0.064858 14 6 0 1.658503 1.315663 -0.018212 15 1 0 0.692991 1.752407 -0.242438 16 1 0 2.471867 1.997883 0.139268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8330378 2.2857000 1.7946646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3249824757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.679653127 A.U. after 12 cycles Convg = 0.3775D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220508 0.001880165 0.000385121 2 1 0.000460774 -0.000364640 0.000191980 3 1 -0.000559161 0.000618269 0.000365472 4 6 -0.000850272 -0.001090780 -0.005774484 5 6 -0.000150751 -0.003037400 0.001874094 6 1 0.000878179 0.000155108 -0.000897530 7 6 -0.012472474 0.028138915 0.001097151 8 1 0.001793860 0.001120986 0.001096474 9 1 -0.003322277 0.000215837 -0.000040086 10 6 -0.020802572 0.011395864 0.007227854 11 1 0.005634000 -0.003205580 0.001216484 12 1 0.019095551 -0.026836194 -0.008283490 13 1 0.010631565 -0.009027025 0.005246782 14 6 -0.006831666 0.003061215 -0.005918764 15 1 0.007829516 -0.002713944 0.002874831 16 1 -0.000113765 -0.000310797 -0.000661886 ------------------------------------------------------------------- Cartesian Forces: Max 0.028138915 RMS 0.008195171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017146936 RMS 0.003816667 Search for a local minimum. Step number 16 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.49D-02 DEPred=-1.50D-02 R= 9.94D-01 SS= 1.41D+00 RLast= 6.92D-01 DXNew= 3.8939D+00 2.0773D+00 Trust test= 9.94D-01 RLast= 6.92D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00707 0.01734 0.02358 0.02832 Eigenvalues --- 0.03184 0.03198 0.03396 0.03678 0.03939 Eigenvalues --- 0.04637 0.05289 0.07044 0.08886 0.09404 Eigenvalues --- 0.11513 0.12342 0.13207 0.15982 0.15999 Eigenvalues --- 0.16010 0.16057 0.16229 0.16529 0.22125 Eigenvalues --- 0.22546 0.26971 0.28576 0.29992 0.33400 Eigenvalues --- 0.34759 0.35275 0.35671 0.36463 0.36682 Eigenvalues --- 0.36787 0.36828 0.38185 0.61667 0.62961 Eigenvalues --- 0.68234 0.84235 RFO step: Lambda=-5.25823909D-03 EMin= 2.79886175D-03 Quartic linear search produced a step of 0.18433. Iteration 1 RMS(Cart)= 0.07091805 RMS(Int)= 0.00263278 Iteration 2 RMS(Cart)= 0.00389721 RMS(Int)= 0.00066403 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00066401 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00059 0.00059 -0.00070 -0.00011 2.02995 R2 2.03268 -0.00090 0.00065 -0.00190 -0.00126 2.03142 R3 2.49113 -0.00118 -0.00042 -0.00196 -0.00237 2.48876 R4 2.84498 0.00415 0.00364 0.01568 0.01932 2.86430 R5 2.03652 -0.00086 0.00125 -0.00116 0.00010 2.03661 R6 2.95940 0.00166 0.00196 0.00844 0.01040 2.96980 R7 2.04628 -0.00054 0.00243 0.00118 0.00361 2.04989 R8 2.05659 -0.00192 0.00049 -0.00529 -0.00479 2.05179 R9 2.86302 0.00557 0.00719 -0.01200 -0.00326 2.85976 R10 2.04100 0.00362 0.00600 0.01737 0.02336 2.06437 R11 2.15231 -0.01715 -0.00865 -0.03806 -0.04625 2.10606 R12 4.08414 0.00817 0.04181 -0.05158 -0.01143 4.07271 R13 4.28105 -0.01667 0.01957 -0.09516 -0.07615 4.20490 R14 2.00412 0.00547 0.01084 0.01592 0.02861 2.03273 R15 2.48441 0.00194 0.00200 0.00248 0.00448 2.48889 R16 2.04688 -0.00745 -0.00405 -0.02055 -0.02461 2.02227 R17 2.02808 0.00023 -0.00004 0.00066 0.00062 2.02869 A1 2.03216 -0.00018 0.00024 -0.00138 -0.00115 2.03101 A2 2.12686 0.00013 -0.00103 0.00001 -0.00102 2.12584 A3 2.12415 0.00005 0.00079 0.00138 0.00217 2.12631 A4 2.16635 0.00375 0.00262 0.01878 0.02136 2.18771 A5 2.09362 -0.00200 -0.00163 -0.01026 -0.01193 2.08169 A6 2.02307 -0.00174 -0.00102 -0.00822 -0.00928 2.01378 A7 1.93900 0.00663 0.00871 0.02868 0.03744 1.97643 A8 1.90512 -0.00139 -0.00214 0.00149 -0.00084 1.90428 A9 1.92566 -0.00294 -0.00628 -0.01901 -0.02512 1.90054 A10 1.90728 -0.00176 -0.00334 -0.00204 -0.00560 1.90168 A11 1.90634 -0.00177 -0.00236 -0.01118 -0.01325 1.89309 A12 1.87939 0.00106 0.00519 0.00135 0.00640 1.88579 A13 1.98449 0.00144 -0.00053 0.00662 0.00816 1.99264 A14 1.88706 -0.00001 -0.01124 -0.00426 -0.01632 1.87073 A15 1.85755 0.00340 -0.00445 -0.01276 -0.01723 1.84032 A16 2.30680 -0.00039 -0.01672 -0.00158 -0.01983 2.28697 A17 1.90031 -0.00044 0.01142 -0.01918 -0.00867 1.89164 A18 1.78684 0.00211 -0.01216 0.08055 0.06769 1.85453 A19 1.45352 -0.00178 0.01251 -0.04234 -0.03017 1.42335 A20 2.03123 -0.00324 0.02704 0.00643 0.03449 2.06571 A21 2.21505 -0.00182 0.00962 0.01286 0.02107 2.23612 A22 1.97702 0.00152 0.03208 0.00807 0.03867 2.01570 A23 2.03328 -0.00048 0.01422 -0.01513 -0.00157 2.03171 A24 2.08939 0.00336 -0.02261 0.03368 0.00898 2.09837 A25 2.13262 -0.00029 0.00737 -0.01353 -0.00648 2.12613 A26 2.11177 0.00087 -0.01042 0.01811 0.00736 2.11913 A27 2.03714 -0.00043 0.00279 -0.00212 0.00034 2.03748 D1 3.13422 0.00016 -0.00137 0.00845 0.00706 3.14128 D2 0.01232 -0.00038 0.00115 -0.01096 -0.00981 0.00251 D3 -0.01374 0.00023 -0.00451 0.01019 0.00566 -0.00807 D4 -3.13563 -0.00031 -0.00200 -0.00922 -0.01121 3.13634 D5 -2.16289 -0.00048 0.00378 -0.00290 0.00071 -2.16218 D6 -0.05848 0.00062 0.00375 0.01364 0.01741 -0.04106 D7 2.00342 -0.00068 0.00500 0.00493 0.01007 2.01348 D8 0.95973 0.00004 0.00135 0.01576 0.01695 0.97668 D9 3.06414 0.00113 0.00132 0.03230 0.03366 3.09780 D10 -1.15715 -0.00016 0.00257 0.02359 0.02631 -1.13084 D11 1.74288 -0.00200 -0.01046 -0.10109 -0.11095 1.63193 D12 -2.42792 -0.00164 -0.00423 -0.12417 -0.12822 -2.55614 D13 -0.51907 0.00228 -0.02625 -0.04025 -0.06626 -0.58533 D14 2.15379 0.00108 -0.00279 -0.05918 -0.06289 2.09090 D15 -0.36025 -0.00332 -0.01119 -0.11977 -0.13039 -0.49065 D16 1.75214 -0.00296 -0.00496 -0.14285 -0.14767 1.60447 D17 -2.62220 0.00096 -0.02698 -0.05894 -0.08571 -2.70790 D18 0.05066 -0.00024 -0.00353 -0.07786 -0.08233 -0.03167 D19 -2.41214 -0.00256 -0.01416 -0.11377 -0.12738 -2.53952 D20 -0.29975 -0.00220 -0.00793 -0.13685 -0.14465 -0.44441 D21 1.60910 0.00172 -0.02995 -0.05294 -0.08269 1.52641 D22 -2.00123 0.00052 -0.00649 -0.07186 -0.07932 -2.08055 D23 -0.85263 0.00142 -0.00152 -0.00259 -0.00432 -0.85695 D24 -2.95759 0.00081 0.00494 0.01215 0.01728 -2.94031 D25 -0.02195 0.00046 0.00443 0.03352 0.03795 0.01600 D26 -3.09966 -0.00240 0.02098 -0.01379 0.00719 -3.09247 D27 0.48637 0.00008 -0.00001 0.03609 0.03585 0.52222 D28 -2.59134 -0.00278 0.01654 -0.01122 0.00509 -2.58624 D29 2.97271 0.00751 0.04719 0.08033 0.12776 3.10046 D30 -0.10500 0.00465 0.06375 0.03302 0.09699 -0.00801 Item Value Threshold Converged? Maximum Force 0.017147 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.186468 0.001800 NO RMS Displacement 0.070974 0.001200 NO Predicted change in Energy=-3.515848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871266 1.377606 -4.166173 2 1 0 -2.776318 1.688508 -4.654160 3 1 0 -1.232453 0.715303 -4.721926 4 6 0 -1.557466 1.792296 -2.956201 5 6 0 -0.305734 1.405683 -2.193899 6 1 0 -2.226134 2.460077 -2.438078 7 6 0 -0.607125 0.764950 -0.790902 8 1 0 0.267939 0.701531 -2.786995 9 1 0 0.302303 2.292558 -2.043484 10 6 0 -0.677189 -0.746702 -0.802241 11 1 0 0.198626 1.067454 -0.118122 12 1 0 -1.527917 1.274244 -0.423709 13 1 0 -0.120588 -1.174740 0.012653 14 6 0 -1.354462 -1.523097 -1.622709 15 1 0 -1.946530 -1.122289 -2.418952 16 1 0 -1.362180 -2.590127 -1.504926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074202 0.000000 3 H 1.074983 1.826264 0.000000 4 C 1.316993 2.092711 2.093641 0.000000 5 C 2.518242 3.498093 2.779632 1.515720 0.000000 6 H 2.069779 2.410195 3.040987 1.077729 2.204384 7 C 3.655934 4.525828 3.980760 2.578198 1.571552 8 H 2.633517 3.705122 2.448536 2.133191 1.084755 9 H 3.172908 4.081472 3.466592 2.131209 1.085762 10 C 4.153858 5.017356 4.220155 3.443971 2.589874 11 H 4.557122 5.460003 4.833943 3.415252 2.162782 12 H 3.759602 4.430219 4.344466 2.585105 2.155129 13 H 5.200186 6.085248 5.217734 4.436442 3.400255 14 C 3.892348 4.639588 3.824980 3.579280 3.162885 15 H 3.050888 3.685822 3.031557 2.989116 3.022169 16 H 4.804614 5.497652 4.614303 4.620603 4.190139 6 7 8 9 10 6 H 0.000000 7 C 2.864932 0.000000 8 H 3.071584 2.180401 0.000000 9 H 2.564520 2.174765 1.756518 0.000000 10 C 3.919008 1.513317 2.632469 3.425957 0.000000 11 H 3.633326 1.092417 2.694733 2.284435 2.127494 12 H 2.439548 1.114481 3.022949 2.647704 2.225139 13 H 4.863261 2.155184 3.392547 4.053232 1.075675 14 C 4.158163 2.546680 2.989434 4.181045 1.317063 15 H 3.593312 2.829528 2.892343 4.106020 2.089509 16 H 5.207855 3.512333 3.890502 5.186633 2.088348 11 12 13 14 15 11 H 0.000000 12 H 1.765529 0.000000 13 H 2.268575 2.858060 0.000000 14 C 3.374436 3.048410 2.078030 0.000000 15 H 3.832817 3.146363 3.041303 1.070138 0.000000 16 H 4.211560 4.016200 2.418247 1.073539 1.825228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231217 0.848109 0.056785 2 1 0 -2.980016 1.296626 -0.569348 3 1 0 -2.054121 1.323416 1.004577 4 6 0 -1.572225 -0.230451 -0.313228 5 6 0 -0.502737 -0.927925 0.503554 6 1 0 -1.786289 -0.676184 -1.270827 7 6 0 0.864413 -1.071205 -0.258121 8 1 0 -0.338491 -0.373173 1.421142 9 1 0 -0.854288 -1.920360 0.768820 10 6 0 1.844875 0.049328 0.012491 11 1 0 1.317377 -2.011045 0.065759 12 1 0 0.593712 -1.208571 -1.330463 13 1 0 2.831694 -0.328395 0.213956 14 6 0 1.627943 1.347677 -0.030937 15 1 0 0.665028 1.751279 -0.265661 16 1 0 2.419087 2.053206 0.138781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7078838 2.2923770 1.7806078 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7212328459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683268607 A.U. after 11 cycles Convg = 0.5167D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000915492 -0.000041069 -0.000496690 2 1 0.000643178 0.000075226 0.000243308 3 1 -0.000335284 -0.000119460 0.000262693 4 6 -0.000192669 -0.001762203 0.003202076 5 6 -0.000440220 -0.005322967 -0.003480536 6 1 0.000509720 -0.000026969 0.000205798 7 6 -0.004026841 0.024516772 -0.007442150 8 1 0.001387038 0.002136557 0.001239763 9 1 -0.000877478 0.000722824 0.000029030 10 6 -0.005445512 0.002363018 0.011780599 11 1 -0.005312760 -0.003047889 -0.002439492 12 1 0.012483172 -0.017518017 -0.000217318 13 1 -0.000411191 -0.006538352 -0.002078171 14 6 0.000129103 0.003947004 0.002169421 15 1 -0.000760672 0.000498929 -0.002146879 16 1 0.001734922 0.000116596 -0.000831453 ------------------------------------------------------------------- Cartesian Forces: Max 0.024516772 RMS 0.005580899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011089369 RMS 0.002745197 Search for a local minimum. Step number 17 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -3.62D-03 DEPred=-3.52D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 4.42D-01 DXNew= 3.8939D+00 1.3263D+00 Trust test= 1.03D+00 RLast= 4.42D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00716 0.01732 0.02352 0.02823 Eigenvalues --- 0.03184 0.03201 0.03427 0.03796 0.03903 Eigenvalues --- 0.04676 0.05534 0.06811 0.09157 0.10010 Eigenvalues --- 0.11926 0.12592 0.13795 0.14569 0.15999 Eigenvalues --- 0.16001 0.16026 0.16130 0.16530 0.22112 Eigenvalues --- 0.22574 0.26880 0.28953 0.30074 0.33377 Eigenvalues --- 0.35219 0.35413 0.35805 0.36536 0.36687 Eigenvalues --- 0.36788 0.36835 0.37544 0.61497 0.63002 Eigenvalues --- 0.64141 0.85565 RFO step: Lambda=-3.06732524D-03 EMin= 2.60743139D-03 Quartic linear search produced a step of 0.24210. Iteration 1 RMS(Cart)= 0.08772839 RMS(Int)= 0.00394076 Iteration 2 RMS(Cart)= 0.00397941 RMS(Int)= 0.00046166 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00046162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 -0.00063 -0.00003 -0.00174 -0.00177 2.02818 R2 2.03142 -0.00026 -0.00030 -0.00084 -0.00114 2.03028 R3 2.48876 -0.00027 -0.00057 0.00040 -0.00017 2.48859 R4 2.86430 -0.00347 0.00468 -0.00663 -0.00196 2.86234 R5 2.03661 -0.00023 0.00002 -0.00167 -0.00164 2.03497 R6 2.96980 -0.00254 0.00252 -0.00831 -0.00579 2.96401 R7 2.04989 -0.00133 0.00087 -0.00463 -0.00375 2.04614 R8 2.05179 0.00010 -0.00116 -0.00033 -0.00149 2.05031 R9 2.85976 0.00274 -0.00079 -0.00521 -0.00514 2.85461 R10 2.06437 -0.00627 0.00566 -0.01692 -0.01126 2.05311 R11 2.10606 -0.00953 -0.01120 -0.01523 -0.02625 2.07981 R12 4.07271 0.00678 -0.00277 0.01731 0.01326 4.08597 R13 4.20490 -0.01109 -0.01843 -0.02716 -0.04571 4.15920 R14 2.03273 -0.00320 0.00693 -0.01071 -0.00237 2.03036 R15 2.48889 -0.00275 0.00108 -0.00498 -0.00390 2.48499 R16 2.02227 0.00221 -0.00596 0.00542 -0.00054 2.02173 R17 2.02869 -0.00022 0.00015 -0.00025 -0.00010 2.02860 A1 2.03101 0.00004 -0.00028 0.00011 -0.00017 2.03084 A2 2.12584 -0.00012 -0.00025 0.00032 0.00007 2.12591 A3 2.12631 0.00008 0.00052 -0.00041 0.00011 2.12643 A4 2.18771 -0.00133 0.00517 -0.00314 0.00186 2.18957 A5 2.08169 0.00115 -0.00289 0.00416 0.00111 2.08280 A6 2.01378 0.00018 -0.00225 -0.00095 -0.00336 2.01042 A7 1.97643 -0.00320 0.00906 0.00120 0.01006 1.98650 A8 1.90428 0.00126 -0.00020 0.01625 0.01572 1.92000 A9 1.90054 0.00090 -0.00608 -0.01001 -0.01601 1.88453 A10 1.90168 0.00126 -0.00136 0.01216 0.01046 1.91215 A11 1.89309 0.00069 -0.00321 -0.01064 -0.01377 1.87932 A12 1.88579 -0.00084 0.00155 -0.00976 -0.00811 1.87768 A13 1.99264 0.00088 0.00197 -0.01436 -0.01135 1.98129 A14 1.87073 0.00151 -0.00395 0.00811 0.00374 1.87447 A15 1.84032 0.00763 -0.00417 0.06388 0.05978 1.90010 A16 2.28697 -0.00186 -0.00480 -0.04612 -0.05136 2.23561 A17 1.89164 -0.00202 -0.00210 -0.00172 -0.00449 1.88715 A18 1.85453 -0.00321 0.01639 -0.04942 -0.03325 1.82129 A19 1.42335 0.00019 -0.00730 -0.00020 -0.00736 1.41600 A20 2.06571 -0.00593 0.00835 -0.00638 0.00217 2.06788 A21 2.23612 -0.00535 0.00510 0.00351 0.00769 2.24381 A22 2.01570 0.00256 0.00936 0.02039 0.02878 2.04447 A23 2.03171 -0.00173 -0.00038 0.02982 0.02903 2.06074 A24 2.09837 0.00041 0.00217 -0.02281 -0.02213 2.07624 A25 2.12613 0.00070 -0.00157 0.00960 0.00727 2.13340 A26 2.11913 -0.00072 0.00178 -0.00826 -0.00724 2.11189 A27 2.03748 0.00006 0.00008 0.00044 -0.00025 2.03723 D1 3.14128 0.00041 0.00171 0.01749 0.01922 -3.12268 D2 0.00251 0.00006 -0.00237 -0.01263 -0.01503 -0.01251 D3 -0.00807 0.00048 0.00137 0.02120 0.02259 0.01452 D4 3.13634 0.00013 -0.00271 -0.00893 -0.01166 3.12469 D5 -2.16218 -0.00050 0.00017 -0.04630 -0.04622 -2.20840 D6 -0.04106 -0.00013 0.00422 -0.01832 -0.01398 -0.05505 D7 2.01348 0.00008 0.00244 -0.02653 -0.02409 1.98939 D8 0.97668 -0.00016 0.00410 -0.01721 -0.01322 0.96346 D9 3.09780 0.00020 0.00815 0.01077 0.01902 3.11682 D10 -1.13084 0.00042 0.00637 0.00256 0.00891 -1.12193 D11 1.63193 0.00044 -0.02686 -0.08810 -0.11440 1.51753 D12 -2.55614 -0.00050 -0.03104 -0.09347 -0.12440 -2.68054 D13 -0.58533 -0.00004 -0.01604 -0.11701 -0.13288 -0.71821 D14 2.09090 -0.00143 -0.01523 -0.08351 -0.09939 1.99151 D15 -0.49065 0.00007 -0.03157 -0.11835 -0.14945 -0.64010 D16 1.60447 -0.00088 -0.03575 -0.12372 -0.15945 1.44502 D17 -2.70790 -0.00041 -0.02075 -0.14726 -0.16794 -2.87584 D18 -0.03167 -0.00180 -0.01993 -0.11376 -0.13445 -0.16612 D19 -2.53952 -0.00001 -0.03084 -0.10747 -0.13779 -2.67732 D20 -0.44441 -0.00095 -0.03502 -0.11284 -0.14779 -0.59220 D21 1.52641 -0.00049 -0.02002 -0.13638 -0.15628 1.37013 D22 -2.08055 -0.00188 -0.01920 -0.10288 -0.12279 -2.20334 D23 -0.85695 0.00052 -0.00105 0.00310 0.00178 -0.85517 D24 -2.94031 -0.00052 0.00418 0.00315 0.00727 -2.93304 D25 0.01600 -0.00132 0.00919 -0.00155 0.00770 0.02370 D26 -3.09247 -0.00279 0.00174 -0.06783 -0.06600 3.12471 D27 0.52222 -0.00030 0.00868 0.02065 0.02895 0.55117 D28 -2.58624 -0.00177 0.00123 -0.04562 -0.04476 -2.63100 D29 3.10046 0.00280 0.03093 0.07891 0.11013 -3.07259 D30 -0.00801 0.00132 0.02348 0.01264 0.03643 0.02842 Item Value Threshold Converged? Maximum Force 0.011089 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.230762 0.001800 NO RMS Displacement 0.087307 0.001200 NO Predicted change in Energy=-1.989709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834129 1.326251 -4.184205 2 1 0 -2.743900 1.591697 -4.687951 3 1 0 -1.142248 0.718566 -4.737656 4 6 0 -1.578026 1.727739 -2.956422 5 6 0 -0.315224 1.422523 -2.177678 6 1 0 -2.293336 2.348910 -2.444460 7 6 0 -0.578071 0.778471 -0.771883 8 1 0 0.330506 0.775359 -2.757849 9 1 0 0.213950 2.356238 -2.018551 10 6 0 -0.705632 -0.726182 -0.812483 11 1 0 0.266945 1.029028 -0.136622 12 1 0 -1.433232 1.287218 -0.301595 13 1 0 -0.065024 -1.211400 -0.099344 14 6 0 -1.441238 -1.465139 -1.613764 15 1 0 -2.049966 -1.039654 -2.383826 16 1 0 -1.427872 -2.536372 -1.545534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073268 0.000000 3 H 1.074379 1.824861 0.000000 4 C 1.316903 2.091880 2.093115 0.000000 5 C 2.518430 3.496935 2.780830 1.514684 0.000000 6 H 2.069642 2.410318 3.040029 1.076860 2.200521 7 C 3.677184 4.548377 4.006150 2.583259 1.568486 8 H 2.650211 3.720709 2.468171 2.142184 1.082768 9 H 3.153658 4.056981 3.451778 2.117968 1.084975 10 C 4.105422 4.954427 4.205343 3.373318 2.575482 11 H 4.570097 5.486017 4.822005 3.441422 2.158627 12 H 3.903447 4.588101 4.481816 2.695019 2.188135 13 H 5.124012 6.007416 5.138008 4.369280 3.364465 14 C 3.814890 4.526787 3.823175 3.466398 3.150317 15 H 2.980848 3.565746 3.075030 2.865145 3.018963 16 H 4.695474 5.352351 4.567915 4.493973 4.160581 6 7 8 9 10 6 H 0.000000 7 C 2.864598 0.000000 8 H 3.075520 2.183937 0.000000 9 H 2.543213 2.161209 1.749093 0.000000 10 C 3.826270 1.510597 2.666956 3.435338 0.000000 11 H 3.690968 1.086457 2.634240 2.303465 2.117417 12 H 2.541424 1.100589 3.066913 2.608438 2.200952 13 H 4.810484 2.162201 3.342350 4.060693 1.074422 14 C 3.995385 2.547078 3.076985 4.184068 1.314999 15 H 3.397833 2.840847 3.016755 4.097660 2.091558 16 H 5.042130 3.508402 3.940706 5.182370 2.082254 11 12 13 14 15 11 H 0.000000 12 H 1.727565 0.000000 13 H 2.265196 2.855870 0.000000 14 C 3.364626 3.049151 2.061993 0.000000 15 H 3.833725 3.182825 3.031229 1.069852 0.000000 16 H 4.191600 4.020852 2.388382 1.073487 1.824801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227311 0.810193 0.093900 2 1 0 -2.960123 1.295798 -0.521793 3 1 0 -2.103273 1.201794 1.086650 4 6 0 -1.522244 -0.212934 -0.342364 5 6 0 -0.486685 -0.972557 0.460667 6 1 0 -1.690502 -0.582713 -1.339650 7 6 0 0.910095 -1.077511 -0.245122 8 1 0 -0.366824 -0.517158 1.435670 9 1 0 -0.855353 -1.981501 0.613259 10 6 0 1.815629 0.099331 0.032284 11 1 0 1.396642 -1.973960 0.129097 12 1 0 0.753638 -1.278736 -1.315787 13 1 0 2.787549 -0.203232 0.376101 14 6 0 1.541519 1.382593 -0.053294 15 1 0 0.572365 1.741932 -0.329337 16 1 0 2.279869 2.123087 0.189361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5988882 2.3637743 1.8121849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4392235424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684979776 A.U. after 11 cycles Convg = 0.7967D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000947469 -0.000557723 0.000090406 2 1 0.000049996 0.000387720 -0.000090522 3 1 -0.000086432 -0.000500915 0.000107660 4 6 0.000902448 -0.000897073 0.002194705 5 6 -0.003175865 0.000462249 0.001440571 6 1 -0.000344920 -0.000532513 0.000820087 7 6 -0.000399324 0.015349015 -0.005652259 8 1 0.000243523 -0.000373023 0.000985905 9 1 0.000285050 0.001735343 0.000100259 10 6 0.002960813 -0.001198182 0.007442001 11 1 0.000364848 -0.002095780 -0.001726925 12 1 0.003064106 -0.010188139 -0.005684771 13 1 -0.002640231 -0.004547849 0.002426828 14 6 0.000904553 0.002282889 -0.002630898 15 1 -0.003351450 0.000715925 0.000390717 16 1 0.000275413 -0.000041945 -0.000213765 ------------------------------------------------------------------- Cartesian Forces: Max 0.015349015 RMS 0.003447883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005649167 RMS 0.001911901 Search for a local minimum. Step number 18 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.71D-03 DEPred=-1.99D-03 R= 8.60D-01 SS= 1.41D+00 RLast= 5.20D-01 DXNew= 3.8939D+00 1.5590D+00 Trust test= 8.60D-01 RLast= 5.20D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00719 0.01738 0.02435 0.03057 Eigenvalues --- 0.03193 0.03194 0.03744 0.03967 0.04562 Eigenvalues --- 0.04777 0.05733 0.06819 0.09258 0.10098 Eigenvalues --- 0.11909 0.12622 0.13541 0.14702 0.15999 Eigenvalues --- 0.16008 0.16024 0.16136 0.16650 0.22121 Eigenvalues --- 0.22777 0.27124 0.28813 0.30141 0.33641 Eigenvalues --- 0.35353 0.35475 0.35843 0.36521 0.36686 Eigenvalues --- 0.36786 0.36835 0.37410 0.52783 0.62381 Eigenvalues --- 0.63019 0.83279 RFO step: Lambda=-1.57823467D-03 EMin= 2.49358562D-03 Quartic linear search produced a step of 0.03817. Iteration 1 RMS(Cart)= 0.07044080 RMS(Int)= 0.00182761 Iteration 2 RMS(Cart)= 0.00307495 RMS(Int)= 0.00005302 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00005297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02818 0.00010 -0.00007 0.00000 -0.00007 2.02811 R2 2.03028 0.00017 -0.00004 0.00026 0.00022 2.03050 R3 2.48859 -0.00007 -0.00001 -0.00001 -0.00002 2.48857 R4 2.86234 -0.00325 -0.00007 -0.00419 -0.00426 2.85808 R5 2.03497 0.00031 -0.00006 0.00037 0.00030 2.03527 R6 2.96401 -0.00537 -0.00022 -0.01687 -0.01710 2.94691 R7 2.04614 -0.00016 -0.00014 -0.00005 -0.00019 2.04595 R8 2.05031 0.00165 -0.00006 0.00401 0.00396 2.05426 R9 2.85461 0.00267 -0.00020 0.02546 0.02536 2.87997 R10 2.05311 -0.00121 -0.00043 -0.00231 -0.00274 2.05036 R11 2.07981 -0.00510 -0.00100 -0.01246 -0.01337 2.06644 R12 4.08597 0.00514 0.00051 -0.00111 -0.00066 4.08531 R13 4.15920 -0.00565 -0.00174 -0.02106 -0.02289 4.13631 R14 2.03036 -0.00111 -0.00009 -0.00525 -0.00527 2.02509 R15 2.48499 0.00105 -0.00015 0.00352 0.00337 2.48836 R16 2.02173 0.00191 -0.00002 -0.00028 -0.00030 2.02143 R17 2.02860 0.00003 0.00000 0.00034 0.00033 2.02893 A1 2.03084 0.00009 -0.00001 0.00010 0.00009 2.03093 A2 2.12591 -0.00013 0.00000 -0.00113 -0.00113 2.12478 A3 2.12643 0.00004 0.00000 0.00104 0.00105 2.12747 A4 2.18957 -0.00145 0.00007 0.00050 0.00056 2.19013 A5 2.08280 0.00117 0.00004 0.00275 0.00278 2.08559 A6 2.01042 0.00029 -0.00013 -0.00335 -0.00349 2.00693 A7 1.98650 -0.00348 0.00038 0.00522 0.00558 1.99208 A8 1.92000 0.00143 0.00060 0.00854 0.00913 1.92914 A9 1.88453 0.00112 -0.00061 -0.00835 -0.00894 1.87559 A10 1.91215 0.00010 0.00040 -0.00581 -0.00546 1.90669 A11 1.87932 0.00128 -0.00053 -0.00167 -0.00219 1.87713 A12 1.87768 -0.00030 -0.00031 0.00166 0.00136 1.87904 A13 1.98129 0.00331 -0.00043 0.01401 0.01362 1.99492 A14 1.87447 -0.00071 0.00014 0.00174 0.00190 1.87636 A15 1.90010 -0.00035 0.00228 -0.00425 -0.00200 1.89810 A16 2.23561 0.00291 -0.00196 0.02166 0.01969 2.25530 A17 1.88715 -0.00131 -0.00017 -0.01136 -0.01160 1.87555 A18 1.82129 0.00216 -0.00127 0.02859 0.02725 1.84854 A19 1.41600 0.00028 -0.00028 -0.01208 -0.01229 1.40371 A20 2.06788 -0.00326 0.00008 -0.02425 -0.02415 2.04373 A21 2.24381 -0.00443 0.00029 -0.01192 -0.01167 2.23215 A22 2.04447 0.00190 0.00110 -0.01454 -0.01346 2.03101 A23 2.06074 -0.00403 0.00111 -0.01348 -0.01232 2.04841 A24 2.07624 0.00172 -0.00084 0.02711 0.02622 2.10247 A25 2.13340 0.00037 0.00028 0.00311 0.00320 2.13660 A26 2.11189 -0.00018 -0.00028 0.00068 0.00021 2.11210 A27 2.03723 -0.00014 -0.00001 -0.00257 -0.00276 2.03446 D1 -3.12268 0.00018 0.00073 0.01052 0.01126 -3.11142 D2 -0.01251 0.00046 -0.00057 0.00636 0.00578 -0.00673 D3 0.01452 0.00028 0.00086 0.01341 0.01428 0.02879 D4 3.12469 0.00056 -0.00044 0.00924 0.00879 3.13348 D5 -2.20840 0.00060 -0.00176 -0.02590 -0.02768 -2.23609 D6 -0.05505 -0.00069 -0.00053 -0.02317 -0.02367 -0.07871 D7 1.98939 0.00039 -0.00092 -0.02128 -0.02221 1.96719 D8 0.96346 0.00032 -0.00050 -0.02198 -0.02252 0.94094 D9 3.11682 -0.00098 0.00073 -0.01925 -0.01850 3.09832 D10 -1.12193 0.00010 0.00034 -0.01737 -0.01704 -1.13897 D11 1.51753 -0.00086 -0.00437 -0.10109 -0.10543 1.41209 D12 -2.68054 -0.00097 -0.00475 -0.10560 -0.11036 -2.79090 D13 -0.71821 0.00101 -0.00507 -0.07359 -0.07865 -0.79686 D14 1.99151 -0.00178 -0.00379 -0.09855 -0.10237 1.88913 D15 -0.64010 -0.00031 -0.00570 -0.11157 -0.11724 -0.75734 D16 1.44502 -0.00042 -0.00609 -0.11608 -0.12217 1.32285 D17 -2.87584 0.00157 -0.00641 -0.08407 -0.09046 -2.96630 D18 -0.16612 -0.00122 -0.00513 -0.10903 -0.11418 -0.28030 D19 -2.67732 -0.00072 -0.00526 -0.10950 -0.11474 -2.79205 D20 -0.59220 -0.00083 -0.00564 -0.11401 -0.11966 -0.71186 D21 1.37013 0.00115 -0.00596 -0.08199 -0.08795 1.28217 D22 -2.20334 -0.00164 -0.00469 -0.10696 -0.11168 -2.31501 D23 -0.85517 -0.00005 0.00007 0.01505 0.01507 -0.84010 D24 -2.93304 -0.00030 0.00028 0.01196 0.01229 -2.92075 D25 0.02370 -0.00074 0.00029 -0.03711 -0.03674 -0.01304 D26 3.12471 0.00069 -0.00252 -0.00012 -0.00257 3.12214 D27 0.55117 -0.00187 0.00110 -0.03524 -0.03422 0.51696 D28 -2.63100 -0.00044 -0.00171 0.00175 -0.00004 -2.63104 D29 -3.07259 -0.00228 0.00420 -0.04138 -0.03717 -3.10976 D30 0.02842 -0.00085 0.00139 -0.00439 -0.00299 0.02543 Item Value Threshold Converged? Maximum Force 0.005649 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.231371 0.001800 NO RMS Displacement 0.070253 0.001200 NO Predicted change in Energy=-9.034575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801625 1.293994 -4.193349 2 1 0 -2.721358 1.510787 -4.702186 3 1 0 -1.063374 0.749847 -4.753193 4 6 0 -1.590474 1.676186 -2.950953 5 6 0 -0.317035 1.449608 -2.167082 6 1 0 -2.354657 2.226474 -2.428287 7 6 0 -0.535568 0.783040 -0.774321 8 1 0 0.381791 0.854876 -2.741630 9 1 0 0.138899 2.421735 -1.997344 10 6 0 -0.707910 -0.730402 -0.823473 11 1 0 0.342141 0.991351 -0.171438 12 1 0 -1.369243 1.282120 -0.272645 13 1 0 -0.057599 -1.224292 -0.129523 14 6 0 -1.492928 -1.429653 -1.616384 15 1 0 -2.133021 -0.970410 -2.339999 16 1 0 -1.514536 -2.502008 -1.568016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073230 0.000000 3 H 1.074492 1.824977 0.000000 4 C 1.316892 2.091190 2.093802 0.000000 5 C 2.516741 3.494463 2.781125 1.512428 0.000000 6 H 2.071426 2.411907 3.041878 1.077020 2.196282 7 C 3.681539 4.553616 4.013864 2.578422 1.559440 8 H 2.658500 3.728745 2.479096 2.146671 1.082668 9 H 3.140044 4.040677 3.440258 2.110911 1.087068 10 C 4.080497 4.911346 4.214284 3.331179 2.590465 11 H 4.567614 5.493862 4.798570 3.453940 2.151071 12 H 3.944492 4.636953 4.522408 2.716167 2.173496 13 H 5.089015 5.956973 5.127098 4.327002 3.371750 14 C 3.762220 4.435922 3.843736 3.381838 3.158503 15 H 2.944869 3.475976 3.150703 2.769854 3.030543 16 H 4.624329 5.232778 4.574216 4.401770 4.172308 6 7 8 9 10 6 H 0.000000 7 C 2.850998 0.000000 8 H 3.076949 2.171869 0.000000 9 H 2.538042 2.153141 1.751573 0.000000 10 C 3.745707 1.524016 2.716594 3.468577 0.000000 11 H 3.727146 1.085004 2.574118 2.328356 2.119479 12 H 2.551399 1.093514 3.056885 2.558868 2.188839 13 H 4.740103 2.161851 3.367360 4.101327 1.071633 14 C 3.843050 2.553746 3.162250 4.200141 1.316782 15 H 3.205774 2.842145 3.133250 4.097033 2.094850 16 H 4.878976 3.518503 4.030148 5.211661 2.084125 11 12 13 14 15 11 H 0.000000 12 H 1.738857 0.000000 13 H 2.251805 2.832489 0.000000 14 C 3.364017 3.028967 2.076800 0.000000 15 H 3.831134 3.151380 3.042702 1.069692 0.000000 16 H 4.195382 4.002339 2.413397 1.073662 1.823259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220380 0.786350 0.128054 2 1 0 -2.928399 1.320922 -0.475903 3 1 0 -2.148304 1.086611 1.157220 4 6 0 -1.482046 -0.185459 -0.366572 5 6 0 -0.488163 -1.016995 0.413289 6 1 0 -1.591269 -0.459850 -1.402310 7 6 0 0.931369 -1.082540 -0.228961 8 1 0 -0.403597 -0.653428 1.429576 9 1 0 -0.875283 -2.031848 0.457218 10 6 0 1.806622 0.131423 0.058873 11 1 0 1.435222 -1.951694 0.180841 12 1 0 0.824100 -1.275420 -1.299973 13 1 0 2.771784 -0.156009 0.425264 14 6 0 1.486445 1.403863 -0.052020 15 1 0 0.522782 1.725652 -0.386754 16 1 0 2.189888 2.175216 0.198843 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5141755 2.4135209 1.8307096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7641987611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685922026 A.U. after 11 cycles Convg = 0.5126D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636245 -0.000394106 0.000241151 2 1 -0.000097379 0.000202721 -0.000138762 3 1 0.000000731 -0.000155626 0.000194849 4 6 0.000565000 -0.000831708 0.001550664 5 6 -0.000970417 0.000717510 0.000702698 6 1 -0.000416596 -0.000289992 0.000322497 7 6 -0.002371685 0.004704767 -0.004966027 8 1 -0.000129300 -0.000131648 -0.000432722 9 1 0.000571551 0.000352876 0.000252608 10 6 0.002749761 0.007298059 0.001070220 11 1 -0.000386878 0.000033281 -0.000363718 12 1 0.001509839 -0.005893985 -0.002258826 13 1 -0.001896389 -0.007685710 0.001941212 14 6 0.000949922 0.001421062 0.002303347 15 1 -0.001096910 0.000821938 -0.000385405 16 1 0.000382506 -0.000169440 -0.000033783 ------------------------------------------------------------------- Cartesian Forces: Max 0.007685710 RMS 0.002240131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005083757 RMS 0.001396927 Search for a local minimum. Step number 19 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -9.42D-04 DEPred=-9.03D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 3.88D-01 DXNew= 3.8939D+00 1.1641D+00 Trust test= 1.04D+00 RLast= 3.88D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00721 0.01744 0.02441 0.03119 Eigenvalues --- 0.03192 0.03195 0.03724 0.03937 0.04218 Eigenvalues --- 0.04734 0.05819 0.06805 0.09288 0.10456 Eigenvalues --- 0.12457 0.13155 0.13907 0.14746 0.15999 Eigenvalues --- 0.16000 0.16025 0.16139 0.16572 0.22115 Eigenvalues --- 0.23589 0.24930 0.29009 0.30036 0.33356 Eigenvalues --- 0.34847 0.35483 0.35693 0.36489 0.36688 Eigenvalues --- 0.36785 0.36844 0.37407 0.44954 0.62434 Eigenvalues --- 0.63010 0.82981 RFO step: Lambda=-4.38570815D-04 EMin= 2.79632865D-03 Quartic linear search produced a step of 0.22149. Iteration 1 RMS(Cart)= 0.03260998 RMS(Int)= 0.00047002 Iteration 2 RMS(Cart)= 0.00072235 RMS(Int)= 0.00003787 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02811 0.00019 -0.00002 0.00038 0.00036 2.02847 R2 2.03050 -0.00002 0.00005 -0.00042 -0.00037 2.03013 R3 2.48857 -0.00027 0.00000 -0.00056 -0.00057 2.48800 R4 2.85808 -0.00192 -0.00094 -0.00412 -0.00507 2.85301 R5 2.03527 0.00030 0.00007 0.00033 0.00040 2.03567 R6 2.94691 -0.00261 -0.00379 -0.01012 -0.01391 2.93301 R7 2.04595 0.00022 -0.00004 0.00062 0.00058 2.04653 R8 2.05426 0.00059 0.00088 0.00124 0.00212 2.05638 R9 2.87997 -0.00285 0.00562 -0.01265 -0.00701 2.87296 R10 2.05036 -0.00051 -0.00061 -0.00022 -0.00083 2.04953 R11 2.06644 -0.00174 -0.00296 -0.00246 -0.00540 2.06105 R12 4.08531 0.00508 -0.00015 0.00519 0.00498 4.09029 R13 4.13631 -0.00448 -0.00507 -0.01595 -0.02104 4.11527 R14 2.02509 0.00061 -0.00117 -0.00741 -0.00848 2.01661 R15 2.48836 -0.00238 0.00075 -0.00240 -0.00165 2.48671 R16 2.02143 0.00127 -0.00007 -0.00044 -0.00050 2.02092 R17 2.02893 0.00016 0.00007 0.00047 0.00054 2.02947 A1 2.03093 0.00011 0.00002 0.00068 0.00070 2.03163 A2 2.12478 0.00008 -0.00025 0.00110 0.00085 2.12563 A3 2.12747 -0.00019 0.00023 -0.00178 -0.00155 2.12592 A4 2.19013 -0.00122 0.00012 -0.00262 -0.00250 2.18763 A5 2.08559 0.00061 0.00062 0.00103 0.00164 2.08723 A6 2.00693 0.00062 -0.00077 0.00172 0.00095 2.00788 A7 1.99208 -0.00305 0.00124 -0.00609 -0.00485 1.98723 A8 1.92914 0.00047 0.00202 -0.00214 -0.00012 1.92902 A9 1.87559 0.00142 -0.00198 0.00475 0.00277 1.87836 A10 1.90669 0.00116 -0.00121 0.00205 0.00083 1.90751 A11 1.87713 0.00057 -0.00049 0.00039 -0.00009 1.87704 A12 1.87904 -0.00045 0.00030 0.00156 0.00186 1.88090 A13 1.99492 0.00125 0.00302 0.00307 0.00617 2.00109 A14 1.87636 -0.00010 0.00042 0.00545 0.00580 1.88216 A15 1.89810 0.00019 -0.00044 -0.00701 -0.00748 1.89062 A16 2.25530 0.00130 0.00436 0.00898 0.01327 2.26857 A17 1.87555 -0.00093 -0.00257 0.00146 -0.00120 1.87435 A18 1.84854 -0.00004 0.00604 -0.00049 0.00556 1.85409 A19 1.40371 0.00081 -0.00272 0.00823 0.00547 1.40918 A20 2.04373 -0.00186 -0.00535 -0.00773 -0.01310 2.03063 A21 2.23215 -0.00295 -0.00258 0.00357 0.00097 2.23311 A22 2.03101 0.00333 -0.00298 0.00895 0.00587 2.03688 A23 2.04841 -0.00221 -0.00273 0.00262 -0.00011 2.04830 A24 2.10247 -0.00237 0.00581 -0.01975 -0.01399 2.08847 A25 2.13660 -0.00021 0.00071 0.00133 0.00200 2.13860 A26 2.11210 -0.00013 0.00005 -0.00290 -0.00289 2.10921 A27 2.03446 0.00034 -0.00061 0.00156 0.00091 2.03537 D1 -3.11142 0.00005 0.00249 0.00154 0.00404 -3.10738 D2 -0.00673 0.00026 0.00128 0.00616 0.00744 0.00071 D3 0.02879 0.00006 0.00316 0.00176 0.00492 0.03372 D4 3.13348 0.00028 0.00195 0.00638 0.00832 -3.14138 D5 -2.23609 0.00015 -0.00613 -0.01197 -0.01811 -2.25420 D6 -0.07871 -0.00022 -0.00524 -0.01549 -0.02072 -0.09944 D7 1.96719 0.00032 -0.00492 -0.01201 -0.01693 1.95026 D8 0.94094 -0.00006 -0.00499 -0.01639 -0.02139 0.91956 D9 3.09832 -0.00043 -0.00410 -0.01991 -0.02400 3.07432 D10 -1.13897 0.00011 -0.00377 -0.01644 -0.02021 -1.15918 D11 1.41209 0.00026 -0.02335 -0.02642 -0.04972 1.36237 D12 -2.79090 -0.00021 -0.02444 -0.01892 -0.04333 -2.83423 D13 -0.79686 -0.00021 -0.01742 -0.02019 -0.03761 -0.83448 D14 1.88913 -0.00166 -0.02267 -0.03748 -0.06024 1.82889 D15 -0.75734 0.00096 -0.02597 -0.02077 -0.04668 -0.80403 D16 1.32285 0.00049 -0.02706 -0.01327 -0.04029 1.28256 D17 -2.96630 0.00049 -0.02004 -0.01454 -0.03457 -3.00087 D18 -0.28030 -0.00096 -0.02529 -0.03183 -0.05720 -0.33751 D19 -2.79205 0.00057 -0.02541 -0.02392 -0.04928 -2.84133 D20 -0.71186 0.00010 -0.02650 -0.01641 -0.04288 -0.75474 D21 1.28217 0.00010 -0.01948 -0.01769 -0.03717 1.24501 D22 -2.31501 -0.00135 -0.02473 -0.03498 -0.05980 -2.37481 D23 -0.84010 0.00024 0.00334 0.01003 0.01331 -0.82679 D24 -2.92075 0.00025 0.00272 0.00029 0.00301 -2.91774 D25 -0.01304 0.00046 -0.00814 0.00481 -0.00333 -0.01638 D26 3.12214 0.00061 -0.00057 0.00423 0.00366 3.12580 D27 0.51696 0.00021 -0.00758 0.00785 0.00023 0.51718 D28 -2.63104 0.00036 -0.00001 0.00727 0.00722 -2.62382 D29 -3.10976 -0.00167 -0.00823 -0.00776 -0.01595 -3.12571 D30 0.02543 -0.00152 -0.00066 -0.00834 -0.00896 0.01647 Item Value Threshold Converged? Maximum Force 0.005084 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.136750 0.001800 NO RMS Displacement 0.032530 0.001200 NO Predicted change in Energy=-2.585197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788363 1.279377 -4.191137 2 1 0 -2.714185 1.469290 -4.700080 3 1 0 -1.027890 0.772681 -4.755986 4 6 0 -1.595192 1.648127 -2.942087 5 6 0 -0.315171 1.459996 -2.163956 6 1 0 -2.382727 2.154109 -2.408988 7 6 0 -0.514855 0.785413 -0.780476 8 1 0 0.399600 0.887030 -2.741576 9 1 0 0.112354 2.445414 -1.989807 10 6 0 -0.710834 -0.721328 -0.831986 11 1 0 0.372079 0.976852 -0.186353 12 1 0 -1.337868 1.287005 -0.269993 13 1 0 -0.079190 -1.236809 -0.143433 14 6 0 -1.511746 -1.406727 -1.619630 15 1 0 -2.153072 -0.938384 -2.335890 16 1 0 -1.549436 -2.478794 -1.568446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073423 0.000000 3 H 1.074296 1.825371 0.000000 4 C 1.316593 2.091570 2.092478 0.000000 5 C 2.512445 3.491028 2.774705 1.509747 0.000000 6 H 2.072313 2.414114 3.041763 1.077230 2.194680 7 C 3.674021 4.546211 4.008497 2.565924 1.552080 8 H 2.653742 3.724301 2.471568 2.144451 1.082975 9 H 3.133404 4.035805 3.427818 2.111449 1.088189 10 C 4.055587 4.875897 4.210744 3.293772 2.586285 11 H 4.560408 5.490104 4.783632 3.451787 2.148640 12 H 3.946945 4.642536 4.526007 2.708637 2.159381 13 H 5.063237 5.918547 5.119934 4.295764 3.378011 14 C 3.728850 4.382522 3.849761 3.329863 3.153757 15 H 2.914347 3.420692 3.170275 2.714544 3.026494 16 H 4.589057 5.172150 4.583067 4.349766 4.170385 6 7 8 9 10 6 H 0.000000 7 C 2.830958 0.000000 8 H 3.075296 2.166211 0.000000 9 H 2.546762 2.147435 1.753918 0.000000 10 C 3.681073 1.520306 2.732475 3.470799 0.000000 11 H 3.730280 1.084566 2.556949 2.340209 2.115031 12 H 2.533554 1.090659 3.047540 2.530378 2.177708 13 H 4.683732 2.164488 3.389732 4.123658 1.067146 14 C 3.749833 2.550186 3.189565 4.196870 1.315908 15 H 3.101870 2.841574 3.164309 4.086810 2.094968 16 H 4.781702 3.513730 4.062480 5.214107 2.081901 11 12 13 14 15 11 H 0.000000 12 H 1.739858 0.000000 13 H 2.259597 2.823106 0.000000 14 C 3.359244 3.017937 2.064036 0.000000 15 H 3.829494 3.144017 3.032641 1.069426 0.000000 16 H 4.188542 3.988983 2.394747 1.073950 1.823789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213190 0.771543 0.139728 2 1 0 -2.906739 1.331386 -0.458438 3 1 0 -2.171173 1.022717 1.183404 4 6 0 -1.455311 -0.172453 -0.377869 5 6 0 -0.486083 -1.035386 0.393674 6 1 0 -1.526507 -0.394877 -1.429479 7 6 0 0.939041 -1.081263 -0.219409 8 1 0 -0.422096 -0.706925 1.423651 9 1 0 -0.876494 -2.051128 0.392694 10 6 0 1.792814 0.143381 0.068081 11 1 0 1.452988 -1.940102 0.198366 12 1 0 0.846133 -1.272256 -1.289187 13 1 0 2.763632 -0.113930 0.428778 14 6 0 1.455788 1.410113 -0.047752 15 1 0 0.491175 1.719579 -0.390424 16 1 0 2.150730 2.189914 0.201917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4993348 2.4519938 1.8503266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3980275613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686250107 A.U. after 11 cycles Convg = 0.4484D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189912 -0.000120059 -0.000090016 2 1 -0.000054995 -0.000034536 -0.000009555 3 1 0.000090755 -0.000017312 -0.000076172 4 6 -0.000235742 -0.000018934 0.000594910 5 6 0.000750347 0.000904002 -0.000504023 6 1 -0.000234235 0.000039039 0.000009716 7 6 -0.002050501 0.003644639 -0.002599353 8 1 -0.000076609 0.000209039 -0.000617720 9 1 0.000380301 -0.000280612 -0.000108861 10 6 0.000814306 0.006057205 -0.000932490 11 1 -0.000254950 0.000784381 -0.000169425 12 1 0.000505351 -0.004630022 -0.000355697 13 1 0.001225636 -0.007607993 0.004306691 14 6 -0.000581498 0.000594000 0.001465997 15 1 -0.000625159 0.000497257 -0.000772772 16 1 0.000157081 -0.000020092 -0.000141231 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607993 RMS 0.001881327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005306052 RMS 0.001048985 Search for a local minimum. Step number 20 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -3.28D-04 DEPred=-2.59D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 3.8939D+00 5.3509D-01 Trust test= 1.27D+00 RLast= 1.78D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00713 0.01745 0.02542 0.03034 Eigenvalues --- 0.03165 0.03194 0.03615 0.03940 0.04034 Eigenvalues --- 0.04750 0.05828 0.06987 0.09286 0.10525 Eigenvalues --- 0.12415 0.13178 0.14044 0.14718 0.15999 Eigenvalues --- 0.16005 0.16030 0.16123 0.16208 0.20143 Eigenvalues --- 0.22148 0.23568 0.28902 0.30125 0.32435 Eigenvalues --- 0.35057 0.35567 0.36258 0.36681 0.36779 Eigenvalues --- 0.36820 0.37185 0.38283 0.41202 0.62997 Eigenvalues --- 0.64993 0.79044 RFO step: Lambda=-2.74318021D-04 EMin= 3.12400303D-03 Quartic linear search produced a step of 0.41390. Iteration 1 RMS(Cart)= 0.02023117 RMS(Int)= 0.00024348 Iteration 2 RMS(Cart)= 0.00034215 RMS(Int)= 0.00006323 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00005 0.00015 0.00015 0.00030 2.02877 R2 2.03013 0.00011 -0.00015 0.00025 0.00010 2.03023 R3 2.48800 0.00018 -0.00023 0.00034 0.00010 2.48810 R4 2.85301 -0.00003 -0.00210 0.00114 -0.00096 2.85205 R5 2.03567 0.00019 0.00016 0.00048 0.00064 2.03631 R6 2.93301 0.00111 -0.00576 0.00024 -0.00551 2.92749 R7 2.04653 0.00017 0.00024 0.00077 0.00101 2.04753 R8 2.05638 -0.00012 0.00088 0.00018 0.00105 2.05743 R9 2.87296 -0.00154 -0.00290 0.00383 0.00098 2.87394 R10 2.04953 -0.00016 -0.00034 0.00129 0.00095 2.05048 R11 2.06105 -0.00049 -0.00223 -0.00523 -0.00747 2.05358 R12 4.09029 0.00531 0.00206 0.01640 0.01835 4.10864 R13 4.11527 -0.00328 -0.00871 -0.00580 -0.01450 4.10077 R14 2.01661 0.00337 -0.00351 0.00453 0.00118 2.01779 R15 2.48671 -0.00025 -0.00068 0.00110 0.00042 2.48712 R16 2.02092 0.00111 -0.00021 0.00062 0.00041 2.02134 R17 2.02947 0.00001 0.00023 0.00041 0.00063 2.03010 A1 2.03163 -0.00001 0.00029 -0.00002 0.00027 2.03190 A2 2.12563 0.00000 0.00035 0.00018 0.00053 2.12615 A3 2.12592 0.00001 -0.00064 -0.00015 -0.00079 2.12513 A4 2.18763 -0.00055 -0.00103 -0.00085 -0.00188 2.18575 A5 2.08723 0.00014 0.00068 -0.00023 0.00045 2.08768 A6 2.00788 0.00040 0.00039 0.00108 0.00147 2.00935 A7 1.98723 -0.00097 -0.00201 0.00256 0.00055 1.98777 A8 1.92902 -0.00012 -0.00005 -0.00217 -0.00223 1.92679 A9 1.87836 0.00048 0.00115 -0.00172 -0.00057 1.87779 A10 1.90751 0.00081 0.00034 0.00387 0.00421 1.91172 A11 1.87704 0.00015 -0.00004 -0.00066 -0.00070 1.87634 A12 1.88090 -0.00033 0.00077 -0.00222 -0.00145 1.87945 A13 2.00109 0.00088 0.00256 0.00454 0.00725 2.00834 A14 1.88216 -0.00057 0.00240 -0.00295 -0.00065 1.88152 A15 1.89062 0.00113 -0.00309 0.00378 0.00069 1.89131 A16 2.26857 0.00103 0.00549 0.01082 0.01621 2.28478 A17 1.87435 -0.00003 -0.00050 0.00254 0.00194 1.87629 A18 1.85409 -0.00035 0.00230 -0.00482 -0.00249 1.85160 A19 1.40918 0.00054 0.00226 0.00647 0.00870 1.41788 A20 2.03063 -0.00212 -0.00542 -0.01477 -0.02015 2.01048 A21 2.23311 -0.00224 0.00040 -0.01350 -0.01320 2.21991 A22 2.03688 0.00163 0.00243 -0.00515 -0.00296 2.03392 A23 2.04830 -0.00171 -0.00005 -0.01215 -0.01228 2.03602 A24 2.08847 -0.00086 -0.00579 0.00686 0.00087 2.08934 A25 2.13860 -0.00002 0.00083 0.00227 0.00309 2.14169 A26 2.10921 0.00000 -0.00120 -0.00123 -0.00243 2.10678 A27 2.03537 0.00001 0.00038 -0.00105 -0.00068 2.03470 D1 -3.10738 -0.00006 0.00167 -0.00015 0.00152 -3.10586 D2 0.00071 -0.00002 0.00308 -0.00019 0.00288 0.00359 D3 0.03372 -0.00006 0.00204 0.00113 0.00316 0.03688 D4 -3.14138 -0.00001 0.00345 0.00108 0.00453 -3.13685 D5 -2.25420 -0.00011 -0.00750 -0.01527 -0.02276 -2.27696 D6 -0.09944 0.00015 -0.00858 -0.00995 -0.01853 -0.11797 D7 1.95026 -0.00003 -0.00701 -0.01482 -0.02183 1.92843 D8 0.91956 -0.00015 -0.00885 -0.01521 -0.02406 0.89549 D9 3.07432 0.00011 -0.00993 -0.00989 -0.01983 3.05449 D10 -1.15918 -0.00007 -0.00837 -0.01476 -0.02313 -1.18230 D11 1.36237 0.00004 -0.02058 0.00386 -0.01665 1.34572 D12 -2.83423 0.00015 -0.01793 0.00784 -0.01005 -2.84428 D13 -0.83448 0.00002 -0.01557 0.00261 -0.01295 -0.84742 D14 1.82889 -0.00047 -0.02493 -0.00234 -0.02739 1.80150 D15 -0.80403 0.00027 -0.01932 0.00187 -0.01738 -0.82141 D16 1.28256 0.00038 -0.01667 0.00585 -0.01078 1.27178 D17 -3.00087 0.00025 -0.01431 0.00062 -0.01368 -3.01455 D18 -0.33751 -0.00024 -0.02368 -0.00433 -0.02812 -0.36563 D19 -2.84133 0.00015 -0.02040 0.00281 -0.01752 -2.85885 D20 -0.75474 0.00026 -0.01775 0.00680 -0.01091 -0.76566 D21 1.24501 0.00013 -0.01538 0.00156 -0.01381 1.23120 D22 -2.37481 -0.00036 -0.02475 -0.00339 -0.02826 -2.40307 D23 -0.82679 -0.00003 0.00551 -0.00655 -0.00111 -0.82790 D24 -2.91774 0.00016 0.00125 -0.00745 -0.00624 -2.92398 D25 -0.01638 0.00037 -0.00138 0.00543 0.00401 -0.01237 D26 3.12580 0.00022 0.00151 0.00737 0.00884 3.13464 D27 0.51718 0.00063 0.00009 0.00184 0.00191 0.51909 D28 -2.62382 0.00048 0.00299 0.00378 0.00674 -2.61709 D29 -3.12571 -0.00092 -0.00660 -0.02192 -0.02845 3.12903 D30 0.01647 -0.00107 -0.00371 -0.01998 -0.02361 -0.00714 Item Value Threshold Converged? Maximum Force 0.005306 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.091294 0.001800 NO RMS Displacement 0.020272 0.001200 NO Predicted change in Energy=-1.709586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780490 1.283923 -4.198493 2 1 0 -2.709095 1.461072 -4.707300 3 1 0 -1.006088 0.806042 -4.769594 4 6 0 -1.600134 1.632240 -2.941628 5 6 0 -0.316843 1.460546 -2.166067 6 1 0 -2.402290 2.105799 -2.399921 7 6 0 -0.503884 0.782657 -0.785711 8 1 0 0.405018 0.901434 -2.749420 9 1 0 0.096706 2.452280 -1.990549 10 6 0 -0.702673 -0.724481 -0.829599 11 1 0 0.386616 0.977372 -0.197095 12 1 0 -1.321025 1.278528 -0.268673 13 1 0 -0.090209 -1.248351 -0.129186 14 6 0 -1.519041 -1.396793 -1.613010 15 1 0 -2.161533 -0.920518 -2.323297 16 1 0 -1.571535 -2.468498 -1.560279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073580 0.000000 3 H 1.074349 1.825699 0.000000 4 C 1.316648 2.092054 2.092117 0.000000 5 C 2.510819 3.490091 2.771604 1.509241 0.000000 6 H 2.072915 2.415326 3.042055 1.077571 2.195480 7 C 3.678053 4.549952 4.015481 2.563501 1.549162 8 H 2.650010 3.720778 2.466054 2.142815 1.083508 9 H 3.124730 4.029360 3.413114 2.110991 1.088745 10 C 4.067533 4.882513 4.237703 3.289413 2.590242 11 H 4.560868 5.491753 4.782963 3.450869 2.145965 12 H 3.956592 4.654189 4.536598 2.710665 2.154441 13 H 5.082197 5.929474 5.156816 4.299711 3.396818 14 C 3.733539 4.377014 3.883249 3.308601 3.148895 15 H 2.919095 3.413981 3.209429 2.685903 3.016135 16 H 4.591786 5.161328 4.619745 4.327239 4.168767 6 7 8 9 10 6 H 0.000000 7 C 2.821405 0.000000 8 H 3.074674 2.167110 0.000000 9 H 2.555898 2.144758 1.753871 0.000000 10 C 3.655830 1.520825 2.748871 3.475432 0.000000 11 H 3.728779 1.085069 2.553521 2.340061 2.117290 12 H 2.528978 1.086708 3.045575 2.520419 2.170033 13 H 4.663934 2.174200 3.425267 4.146599 1.067769 14 C 3.696959 2.542631 3.205507 4.191484 1.316128 15 H 3.036845 2.830685 3.176204 4.072608 2.097101 16 H 4.724335 3.508539 4.083780 5.213657 2.080964 11 12 13 14 15 11 H 0.000000 12 H 1.735470 0.000000 13 H 2.277239 2.814158 0.000000 14 C 3.357530 3.000633 2.065268 0.000000 15 H 3.823060 3.124698 3.035124 1.069645 0.000000 16 H 4.191259 3.971298 2.393975 1.074285 1.823879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223785 0.757428 0.146466 2 1 0 -2.910357 1.330290 -0.447689 3 1 0 -2.205608 0.974514 1.198497 4 6 0 -1.444640 -0.161172 -0.385201 5 6 0 -0.485718 -1.039322 0.381043 6 1 0 -1.488216 -0.347638 -1.445621 7 6 0 0.943696 -1.076823 -0.215004 8 1 0 -0.437639 -0.730568 1.418515 9 1 0 -0.877748 -2.054728 0.355986 10 6 0 1.797124 0.146958 0.079832 11 1 0 1.454335 -1.938849 0.201569 12 1 0 0.864543 -1.260790 -1.283098 13 1 0 2.778120 -0.099089 0.422233 14 6 0 1.447364 1.409613 -0.044928 15 1 0 0.481993 1.710214 -0.393979 16 1 0 2.136321 2.196552 0.200336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5276286 2.4486114 1.8513431 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4955210993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686476546 A.U. after 10 cycles Convg = 0.7191D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007472 -0.000136929 -0.000024996 2 1 0.000046620 -0.000081846 0.000060529 3 1 0.000052512 0.000096129 -0.000154969 4 6 -0.000746226 0.000103022 0.000232984 5 6 0.001116768 0.001080876 -0.001535318 6 1 0.000035277 0.000171017 -0.000177238 7 6 0.001152119 0.001773671 -0.001007518 8 1 -0.000219115 0.000152812 -0.000161782 9 1 0.000256464 -0.000576406 -0.000084022 10 6 -0.001964073 0.006916657 -0.001460917 11 1 -0.000248941 0.000534486 -0.000332132 12 1 -0.001541333 -0.003009438 0.000813797 13 1 0.002109301 -0.006498053 0.003088725 14 6 -0.000112506 -0.001117209 0.001917857 15 1 0.000304699 0.000487449 -0.001035461 16 1 -0.000234094 0.000103763 -0.000139538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006916657 RMS 0.001711120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003937394 RMS 0.000862243 Search for a local minimum. Step number 21 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 DE= -2.26D-04 DEPred=-1.71D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 3.8939D+00 3.0559D-01 Trust test= 1.32D+00 RLast= 1.02D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00705 0.01744 0.02542 0.02681 Eigenvalues --- 0.03189 0.03194 0.03541 0.03871 0.04333 Eigenvalues --- 0.04801 0.05839 0.06995 0.09321 0.10445 Eigenvalues --- 0.11743 0.12873 0.14139 0.14383 0.14942 Eigenvalues --- 0.16000 0.16021 0.16047 0.16145 0.17220 Eigenvalues --- 0.22136 0.23635 0.28547 0.30509 0.31706 Eigenvalues --- 0.35102 0.35570 0.36264 0.36670 0.36776 Eigenvalues --- 0.36809 0.37131 0.37763 0.43460 0.63000 Eigenvalues --- 0.66861 0.75423 RFO step: Lambda=-2.33918188D-04 EMin= 3.60424662D-03 Quartic linear search produced a step of 0.51676. Iteration 1 RMS(Cart)= 0.01250880 RMS(Int)= 0.00017505 Iteration 2 RMS(Cart)= 0.00018774 RMS(Int)= 0.00008508 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02877 -0.00008 0.00015 -0.00018 -0.00003 2.02874 R2 2.03023 0.00008 0.00005 0.00014 0.00019 2.03042 R3 2.48810 0.00013 0.00005 0.00008 0.00013 2.48824 R4 2.85205 0.00058 -0.00049 -0.00047 -0.00096 2.85109 R5 2.03631 -0.00004 0.00033 -0.00008 0.00025 2.03657 R6 2.92749 0.00206 -0.00285 0.00087 -0.00198 2.92552 R7 2.04753 -0.00014 0.00052 -0.00036 0.00016 2.04769 R8 2.05743 -0.00044 0.00054 -0.00031 0.00024 2.05767 R9 2.87394 -0.00140 0.00051 -0.00349 -0.00294 2.87100 R10 2.05048 -0.00029 0.00049 -0.00167 -0.00118 2.04930 R11 2.05358 0.00147 -0.00386 0.00096 -0.00286 2.05072 R12 4.10864 0.00394 0.00948 0.01510 0.02448 4.13312 R13 4.10077 -0.00214 -0.00749 -0.01757 -0.02509 4.07568 R14 2.01779 0.00347 0.00061 0.00010 0.00089 2.01868 R15 2.48712 -0.00015 0.00022 0.00033 0.00055 2.48767 R16 2.02134 0.00072 0.00021 0.00174 0.00195 2.02329 R17 2.03010 -0.00010 0.00033 -0.00011 0.00021 2.03032 A1 2.03190 -0.00006 0.00014 -0.00021 -0.00007 2.03183 A2 2.12615 -0.00006 0.00027 -0.00012 0.00015 2.12630 A3 2.12513 0.00012 -0.00041 0.00033 -0.00008 2.12505 A4 2.18575 -0.00018 -0.00097 -0.00210 -0.00308 2.18267 A5 2.08768 -0.00003 0.00023 0.00079 0.00102 2.08870 A6 2.00935 0.00020 0.00076 0.00136 0.00212 2.01147 A7 1.98777 -0.00038 0.00028 -0.00472 -0.00443 1.98334 A8 1.92679 0.00000 -0.00115 -0.00041 -0.00157 1.92522 A9 1.87779 0.00022 -0.00030 0.00433 0.00403 1.88182 A10 1.91172 0.00028 0.00218 -0.00032 0.00185 1.91357 A11 1.87634 0.00005 -0.00036 0.00097 0.00061 1.87695 A12 1.87945 -0.00017 -0.00075 0.00055 -0.00020 1.87925 A13 2.00834 0.00040 0.00375 0.00240 0.00633 2.01467 A14 1.88152 -0.00038 -0.00033 0.00469 0.00418 1.88570 A15 1.89131 0.00125 0.00035 -0.00347 -0.00317 1.88814 A16 2.28478 0.00034 0.00838 0.00528 0.01349 2.29827 A17 1.87629 0.00027 0.00100 0.00396 0.00480 1.88108 A18 1.85160 -0.00007 -0.00129 0.00474 0.00351 1.85511 A19 1.41788 0.00031 0.00450 0.00898 0.01341 1.43129 A20 2.01048 -0.00166 -0.01041 -0.01066 -0.02108 1.98940 A21 2.21991 -0.00056 -0.00682 0.00350 -0.00342 2.21650 A22 2.03392 0.00133 -0.00153 0.01148 0.00962 2.04355 A23 2.03602 -0.00058 -0.00635 0.00124 -0.00517 2.03084 A24 2.08934 -0.00140 0.00045 -0.01747 -0.01720 2.07214 A25 2.14169 -0.00052 0.00160 -0.00152 0.00007 2.14177 A26 2.10678 0.00053 -0.00125 0.00148 0.00022 2.10700 A27 2.03470 -0.00001 -0.00035 0.00005 -0.00030 2.03439 D1 -3.10586 -0.00005 0.00078 -0.00061 0.00018 -3.10568 D2 0.00359 -0.00008 0.00149 0.00141 0.00290 0.00649 D3 0.03688 -0.00011 0.00164 -0.00167 -0.00003 0.03685 D4 -3.13685 -0.00015 0.00234 0.00035 0.00269 -3.13416 D5 -2.27696 -0.00002 -0.01176 0.00264 -0.00913 -2.28609 D6 -0.11797 0.00007 -0.00957 -0.00161 -0.01118 -0.12914 D7 1.92843 0.00000 -0.01128 0.00134 -0.00994 1.91849 D8 0.89549 0.00002 -0.01243 0.00071 -0.01173 0.88376 D9 3.05449 0.00011 -0.01025 -0.00354 -0.01378 3.04071 D10 -1.18230 0.00004 -0.01195 -0.00059 -0.01254 -1.19485 D11 1.34572 -0.00021 -0.00861 0.00272 -0.00578 1.33994 D12 -2.84428 0.00011 -0.00519 0.01270 0.00757 -2.83671 D13 -0.84742 0.00047 -0.00669 0.01889 0.01220 -0.83522 D14 1.80150 -0.00010 -0.01415 -0.00584 -0.02017 1.78133 D15 -0.82141 -0.00015 -0.00898 0.00695 -0.00192 -0.82334 D16 1.27178 0.00017 -0.00557 0.01693 0.01142 1.28320 D17 -3.01455 0.00053 -0.00707 0.02312 0.01605 -2.99850 D18 -0.36563 -0.00004 -0.01453 -0.00161 -0.01632 -0.38195 D19 -2.85885 -0.00013 -0.00905 0.00593 -0.00301 -2.86186 D20 -0.76566 0.00019 -0.00564 0.01591 0.01033 -0.75532 D21 1.23120 0.00055 -0.00714 0.02210 0.01497 1.24616 D22 -2.40307 -0.00002 -0.01460 -0.00263 -0.01741 -2.42048 D23 -0.82790 0.00017 -0.00057 0.01388 0.01319 -0.81471 D24 -2.92398 0.00021 -0.00323 0.00351 0.00022 -2.92376 D25 -0.01237 0.00011 0.00207 0.00917 0.01119 -0.00118 D26 3.13464 -0.00036 0.00457 0.00896 0.01348 -3.13507 D27 0.51909 0.00114 0.00099 0.01520 0.01612 0.53521 D28 -2.61709 0.00067 0.00348 0.01499 0.01840 -2.59868 D29 3.12903 0.00029 -0.01470 0.00952 -0.00506 3.12398 D30 -0.00714 -0.00018 -0.01220 0.00932 -0.00277 -0.00991 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.044710 0.001800 NO RMS Displacement 0.012530 0.001200 NO Predicted change in Energy=-1.494098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781901 1.286601 -4.196518 2 1 0 -2.713244 1.458087 -4.702220 3 1 0 -1.003971 0.820331 -4.772591 4 6 0 -1.602136 1.628095 -2.937624 5 6 0 -0.313869 1.462059 -2.170116 6 1 0 -2.407983 2.087768 -2.389207 7 6 0 -0.496224 0.783357 -0.790705 8 1 0 0.405079 0.904127 -2.758329 9 1 0 0.100296 2.453866 -1.995692 10 6 0 -0.699683 -0.721813 -0.825947 11 1 0 0.389448 0.983975 -0.197951 12 1 0 -1.320877 1.270134 -0.280175 13 1 0 -0.113868 -1.260927 -0.113691 14 6 0 -1.513928 -1.392904 -1.613092 15 1 0 -2.141380 -0.916358 -2.338048 16 1 0 -1.582259 -2.463144 -1.547918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073565 0.000000 3 H 1.074450 1.825732 0.000000 4 C 1.316719 2.092191 2.092221 0.000000 5 C 2.508427 3.488347 2.767838 1.508731 0.000000 6 H 2.073697 2.416550 3.042723 1.077705 2.196549 7 C 3.675021 4.546470 4.014298 2.558493 1.548116 8 H 2.645289 3.716117 2.459613 2.141306 1.083590 9 H 3.122308 4.029005 3.405732 2.113625 1.088870 10 C 4.070094 4.881791 4.248152 3.285676 2.593248 11 H 4.560139 5.489983 4.784947 3.447768 2.147709 12 H 3.943419 4.639881 4.525986 2.696159 2.150064 13 H 5.093300 5.933329 5.179697 4.305344 3.418119 14 C 3.731708 4.371409 3.891131 3.299788 3.146622 15 H 2.904508 3.399166 3.199498 2.669179 3.004141 16 H 4.595163 5.157984 4.638334 4.320869 4.171709 6 7 8 9 10 6 H 0.000000 7 C 2.812742 0.000000 8 H 3.074179 2.167597 0.000000 9 H 2.565218 2.144394 1.753910 0.000000 10 C 3.640853 1.519268 2.756498 3.477528 0.000000 11 H 3.720964 1.084444 2.561670 2.340097 2.119033 12 H 2.509649 1.085194 3.042060 2.522687 2.156757 13 H 4.653460 2.187153 3.457004 4.169829 1.068238 14 C 3.676515 2.539321 3.204763 4.189241 1.316417 15 H 3.016367 2.826631 3.158363 4.062109 2.098282 16 H 4.701105 3.506082 4.093058 5.216175 2.081446 11 12 13 14 15 11 H 0.000000 12 H 1.736046 0.000000 13 H 2.302176 2.809067 0.000000 14 C 3.357829 2.984243 2.055672 0.000000 15 H 3.820520 3.112686 3.029405 1.070679 0.000000 16 H 4.194362 3.951311 2.378762 1.074398 1.824683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224648 0.754670 0.145027 2 1 0 -2.906368 1.333132 -0.449265 3 1 0 -2.216790 0.960254 1.199596 4 6 0 -1.439248 -0.157239 -0.389122 5 6 0 -0.488259 -1.040255 0.380406 6 1 0 -1.469838 -0.331236 -1.452248 7 6 0 0.941902 -1.076130 -0.211216 8 1 0 -0.445388 -0.732073 1.418363 9 1 0 -0.880315 -2.055725 0.353007 10 6 0 1.798879 0.144302 0.079144 11 1 0 1.451700 -1.942894 0.194794 12 1 0 0.861936 -1.243193 -1.280487 13 1 0 2.792982 -0.082811 0.397437 14 6 0 1.445056 1.406829 -0.038287 15 1 0 0.471210 1.706677 -0.367024 16 1 0 2.138778 2.194807 0.190121 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5441712 2.4502506 1.8536610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6174183136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686666804 A.U. after 10 cycles Convg = 0.5627D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264768 0.000061620 -0.000075548 2 1 0.000002417 -0.000164862 0.000065394 3 1 0.000013949 0.000196002 -0.000123566 4 6 -0.000672327 0.000322406 -0.000525066 5 6 0.001326739 0.000256717 -0.001474974 6 1 0.000228579 0.000274232 -0.000291116 7 6 0.001316264 0.000919857 0.000002445 8 1 -0.000121047 0.000178191 -0.000028953 9 1 -0.000083354 -0.000640689 -0.000134907 10 6 -0.003060401 0.003820385 -0.002527528 11 1 0.000069447 0.000475603 -0.000175586 12 1 -0.001637764 -0.001546454 0.001806642 13 1 0.003169614 -0.003934653 0.003631947 14 6 -0.000992566 -0.000401266 0.000642186 15 1 0.000779356 -0.000017275 -0.000551732 16 1 -0.000074138 0.000200184 -0.000239637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934653 RMS 0.001357956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004049328 RMS 0.000797163 Search for a local minimum. Step number 22 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -1.90D-04 DEPred=-1.49D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 8.07D-02 DXNew= 3.8939D+00 2.4221D-01 Trust test= 1.27D+00 RLast= 8.07D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00377 0.00693 0.01746 0.02314 0.02601 Eigenvalues --- 0.03180 0.03194 0.03526 0.03984 0.04408 Eigenvalues --- 0.04814 0.05821 0.06894 0.09281 0.09926 Eigenvalues --- 0.10799 0.12787 0.13631 0.14812 0.15901 Eigenvalues --- 0.16000 0.16025 0.16133 0.16197 0.17149 Eigenvalues --- 0.22195 0.23613 0.28223 0.30501 0.31472 Eigenvalues --- 0.35119 0.35572 0.36256 0.36648 0.36759 Eigenvalues --- 0.36782 0.37013 0.37370 0.46413 0.63003 Eigenvalues --- 0.68848 0.72902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-7.38916881D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41217 -0.41217 Iteration 1 RMS(Cart)= 0.01350198 RMS(Int)= 0.00011736 Iteration 2 RMS(Cart)= 0.00013277 RMS(Int)= 0.00005265 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005265 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02874 -0.00006 -0.00001 0.00003 0.00002 2.02877 R2 2.03042 -0.00001 0.00008 -0.00011 -0.00004 2.03038 R3 2.48824 0.00014 0.00005 0.00005 0.00010 2.48834 R4 2.85109 0.00115 -0.00040 0.00159 0.00119 2.85228 R5 2.03657 -0.00020 0.00010 -0.00038 -0.00028 2.03629 R6 2.92552 0.00257 -0.00081 0.00242 0.00161 2.92712 R7 2.04769 -0.00016 0.00006 -0.00014 -0.00008 2.04761 R8 2.05767 -0.00064 0.00010 -0.00084 -0.00074 2.05692 R9 2.87100 -0.00068 -0.00121 0.00105 -0.00016 2.87084 R10 2.04930 0.00005 -0.00049 0.00024 -0.00025 2.04905 R11 2.05072 0.00186 -0.00118 -0.00107 -0.00221 2.04851 R12 4.13312 0.00242 0.01009 0.00874 0.01879 4.15192 R13 4.07568 -0.00093 -0.01034 -0.00685 -0.01722 4.05846 R14 2.01868 0.00405 0.00037 0.00615 0.00661 2.02529 R15 2.48767 0.00038 0.00023 0.00016 0.00039 2.48805 R16 2.02329 -0.00009 0.00081 -0.00067 0.00013 2.02342 R17 2.03032 -0.00021 0.00009 -0.00021 -0.00012 2.03020 A1 2.03183 -0.00006 -0.00003 -0.00011 -0.00014 2.03169 A2 2.12630 -0.00004 0.00006 0.00004 0.00010 2.12640 A3 2.12505 0.00010 -0.00003 0.00007 0.00004 2.12509 A4 2.18267 0.00047 -0.00127 0.00107 -0.00020 2.18247 A5 2.08870 -0.00032 0.00042 -0.00067 -0.00025 2.08845 A6 2.01147 -0.00015 0.00087 -0.00043 0.00044 2.01191 A7 1.98334 0.00093 -0.00183 0.00244 0.00061 1.98395 A8 1.92522 -0.00024 -0.00065 0.00029 -0.00035 1.92487 A9 1.88182 -0.00039 0.00166 -0.00161 0.00005 1.88187 A10 1.91357 -0.00018 0.00076 0.00007 0.00083 1.91441 A11 1.87695 -0.00024 0.00025 -0.00137 -0.00112 1.87583 A12 1.87925 0.00006 -0.00008 -0.00001 -0.00010 1.87915 A13 2.01467 -0.00048 0.00261 -0.00184 0.00090 2.01557 A14 1.88570 -0.00026 0.00172 -0.00091 0.00071 1.88641 A15 1.88814 0.00164 -0.00131 0.00709 0.00574 1.89387 A16 2.29827 -0.00021 0.00556 0.00183 0.00728 2.30555 A17 1.88108 0.00067 0.00198 0.00246 0.00434 1.88542 A18 1.85511 -0.00029 0.00145 -0.00167 -0.00020 1.85491 A19 1.43129 -0.00005 0.00553 0.00348 0.00898 1.44026 A20 1.98940 -0.00130 -0.00869 -0.01036 -0.01903 1.97037 A21 2.21650 -0.00032 -0.00141 -0.00796 -0.00942 2.20708 A22 2.04355 -0.00029 0.00397 -0.00415 -0.00041 2.04314 A23 2.03084 -0.00027 -0.00213 -0.00526 -0.00739 2.02345 A24 2.07214 0.00040 -0.00709 0.00548 -0.00168 2.07047 A25 2.14177 -0.00030 0.00003 -0.00059 -0.00056 2.14120 A26 2.10700 0.00038 0.00009 0.00101 0.00109 2.10809 A27 2.03439 -0.00008 -0.00013 -0.00037 -0.00051 2.03389 D1 -3.10568 -0.00009 0.00007 -0.00127 -0.00120 -3.10689 D2 0.00649 -0.00020 0.00120 -0.00290 -0.00171 0.00478 D3 0.03685 -0.00013 -0.00001 -0.00133 -0.00134 0.03551 D4 -3.13416 -0.00024 0.00111 -0.00296 -0.00185 -3.13600 D5 -2.28609 -0.00011 -0.00376 -0.00238 -0.00614 -2.29223 D6 -0.12914 0.00016 -0.00461 -0.00026 -0.00487 -0.13401 D7 1.91849 -0.00012 -0.00410 -0.00105 -0.00515 1.91334 D8 0.88376 0.00001 -0.00484 -0.00081 -0.00564 0.87812 D9 3.04071 0.00028 -0.00568 0.00131 -0.00437 3.03633 D10 -1.19485 0.00000 -0.00517 0.00052 -0.00465 -1.19950 D11 1.33994 -0.00022 -0.00238 0.01779 0.01549 1.35543 D12 -2.83671 0.00013 0.00312 0.01907 0.02222 -2.81449 D13 -0.83522 0.00050 0.00503 0.02026 0.02529 -0.80993 D14 1.78133 0.00054 -0.00832 0.01429 0.00586 1.78719 D15 -0.82334 -0.00045 -0.00079 0.01559 0.01487 -0.80847 D16 1.28320 -0.00010 0.00471 0.01686 0.02160 1.30480 D17 -2.99850 0.00027 0.00662 0.01805 0.02467 -2.97383 D18 -0.38195 0.00031 -0.00673 0.01208 0.00524 -0.37671 D19 -2.86186 -0.00030 -0.00124 0.01633 0.01516 -2.84670 D20 -0.75532 0.00006 0.00426 0.01761 0.02190 -0.73343 D21 1.24616 0.00042 0.00617 0.01879 0.02497 1.27113 D22 -2.42048 0.00046 -0.00718 0.01283 0.00554 -2.41494 D23 -0.81471 0.00026 0.00544 0.00197 0.00732 -0.80739 D24 -2.92376 0.00041 0.00009 0.00252 0.00256 -2.92120 D25 -0.00118 -0.00002 0.00461 0.00711 0.01170 0.01052 D26 -3.13507 -0.00061 0.00556 -0.00009 0.00543 -3.12963 D27 0.53521 0.00101 0.00664 0.00824 0.01483 0.55004 D28 -2.59868 0.00042 0.00759 0.00103 0.00857 -2.59011 D29 3.12398 0.00061 -0.00208 -0.00040 -0.00241 3.12157 D30 -0.00991 0.00003 -0.00114 -0.00760 -0.00867 -0.01858 Item Value Threshold Converged? Maximum Force 0.004049 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.054305 0.001800 NO RMS Displacement 0.013522 0.001200 NO Predicted change in Energy=-8.611247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788790 1.293543 -4.197453 2 1 0 -2.720574 1.471198 -4.700227 3 1 0 -1.015171 0.824094 -4.776705 4 6 0 -1.603458 1.631656 -2.938396 5 6 0 -0.313708 1.455353 -2.174439 6 1 0 -2.404641 2.096201 -2.387548 7 6 0 -0.497190 0.782968 -0.791135 8 1 0 0.397760 0.889337 -2.763945 9 1 0 0.110303 2.443263 -2.004053 10 6 0 -0.694476 -0.723121 -0.817462 11 1 0 0.382607 0.995755 -0.194131 12 1 0 -1.329893 1.258132 -0.285242 13 1 0 -0.126299 -1.265351 -0.088231 14 6 0 -1.502075 -1.392577 -1.613140 15 1 0 -2.112643 -0.915103 -2.351874 16 1 0 -1.578247 -2.462094 -1.545840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073576 0.000000 3 H 1.074431 1.825649 0.000000 4 C 1.316773 2.092305 2.092276 0.000000 5 C 2.508911 3.488963 2.768091 1.509361 0.000000 6 H 2.073473 2.416387 3.042525 1.077558 2.197295 7 C 3.678575 4.549516 4.019299 2.560241 1.548966 8 H 2.645624 3.716418 2.460047 2.141576 1.083549 9 H 3.120803 4.028415 3.402352 2.113926 1.088478 10 C 4.085192 4.898569 4.262901 3.296906 2.594633 11 H 4.564015 5.491874 4.794084 3.446711 2.148885 12 H 3.939192 4.633733 4.523348 2.693248 2.154203 13 H 5.118351 5.957304 5.209383 4.324129 3.433601 14 C 3.738465 4.383612 3.893437 3.303417 3.136555 15 H 2.896404 3.402760 3.179474 2.662566 2.981058 16 H 4.602193 5.169705 4.642690 4.324191 4.164202 6 7 8 9 10 6 H 0.000000 7 C 2.812737 0.000000 8 H 3.074354 2.168923 0.000000 9 H 2.567580 2.144014 1.753498 0.000000 10 C 3.652180 1.519183 2.753506 3.475868 0.000000 11 H 3.713599 1.084313 2.572062 2.333505 2.122071 12 H 2.505421 1.084022 3.043808 2.536338 2.147645 13 H 4.666663 2.197099 3.475164 4.180930 1.071735 14 C 3.685907 2.533472 3.184471 4.179264 1.316621 15 H 3.025639 2.815855 3.118963 4.042411 2.098208 16 H 4.708445 3.502669 4.076821 5.208040 2.082213 11 12 13 14 15 11 H 0.000000 12 H 1.734877 0.000000 13 H 2.320087 2.802753 0.000000 14 C 3.357044 2.969717 2.057740 0.000000 15 H 3.812283 3.099454 3.031883 1.070749 0.000000 16 H 4.198665 3.935844 2.380120 1.074336 1.824404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232507 0.750048 0.139344 2 1 0 -2.918164 1.319972 -0.458675 3 1 0 -2.224475 0.964290 1.192168 4 6 0 -1.442876 -0.162029 -0.388379 5 6 0 -0.484743 -1.032751 0.387503 6 1 0 -1.475257 -0.345835 -1.449650 7 6 0 0.943238 -1.073032 -0.211283 8 1 0 -0.438151 -0.711531 1.421295 9 1 0 -0.873402 -2.049394 0.374665 10 6 0 1.806887 0.143391 0.075669 11 1 0 1.450109 -1.945585 0.185540 12 1 0 0.863553 -1.228284 -1.281167 13 1 0 2.813215 -0.077334 0.370969 14 6 0 1.444140 1.404184 -0.035273 15 1 0 0.461521 1.698197 -0.342714 16 1 0 2.136214 2.196641 0.182080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5778466 2.4379867 1.8502866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5699088665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686786386 A.U. after 10 cycles Convg = 0.6414D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258185 0.000065969 -0.000058355 2 1 0.000031083 -0.000096407 0.000070066 3 1 0.000018703 0.000120474 -0.000119025 4 6 -0.000440271 0.000209873 -0.000509689 5 6 0.000760020 0.000204815 -0.001037956 6 1 0.000186301 0.000239714 -0.000178517 7 6 0.002157522 -0.000119748 0.000343097 8 1 -0.000086913 0.000114293 0.000129484 9 1 -0.000078201 -0.000368318 -0.000202962 10 6 -0.003163501 0.002214147 -0.001636554 11 1 0.000247481 0.000166171 -0.000203925 12 1 -0.001930436 -0.000128792 0.001770052 13 1 0.002244706 -0.001781198 0.001912046 14 6 -0.000218894 -0.001009154 0.000212449 15 1 0.000700629 0.000015204 -0.000393851 16 1 -0.000170043 0.000152956 -0.000096360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163501 RMS 0.000976028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002445812 RMS 0.000572435 Search for a local minimum. Step number 23 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -1.20D-04 DEPred=-8.61D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 7.92D-02 DXNew= 3.8939D+00 2.3753D-01 Trust test= 1.39D+00 RLast= 7.92D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00328 0.00703 0.01736 0.02154 0.02619 Eigenvalues --- 0.03176 0.03195 0.03555 0.03976 0.04483 Eigenvalues --- 0.04801 0.05780 0.06956 0.09288 0.09862 Eigenvalues --- 0.10684 0.12996 0.13732 0.14822 0.15910 Eigenvalues --- 0.16000 0.16028 0.16102 0.16214 0.17465 Eigenvalues --- 0.22194 0.23785 0.27644 0.30762 0.31390 Eigenvalues --- 0.35009 0.35482 0.35598 0.36313 0.36696 Eigenvalues --- 0.36784 0.36834 0.37267 0.45388 0.60200 Eigenvalues --- 0.63006 0.69572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-4.25170817D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70540 -0.77770 0.07230 Iteration 1 RMS(Cart)= 0.02117012 RMS(Int)= 0.00018371 Iteration 2 RMS(Cart)= 0.00027606 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002300 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02877 -0.00008 0.00002 -0.00018 -0.00017 2.02860 R2 2.03038 0.00002 -0.00004 0.00016 0.00012 2.03050 R3 2.48834 0.00011 0.00006 0.00012 0.00018 2.48852 R4 2.85228 0.00086 0.00091 0.00028 0.00119 2.85347 R5 2.03629 -0.00013 -0.00021 -0.00005 -0.00026 2.03603 R6 2.92712 0.00193 0.00128 0.00386 0.00514 2.93226 R7 2.04761 -0.00019 -0.00007 -0.00049 -0.00056 2.04705 R8 2.05692 -0.00040 -0.00054 -0.00043 -0.00097 2.05595 R9 2.87084 -0.00013 0.00010 0.00109 0.00119 2.87203 R10 2.04905 0.00012 -0.00009 -0.00069 -0.00078 2.04827 R11 2.04851 0.00203 -0.00135 0.00409 0.00278 2.05128 R12 4.15192 0.00092 0.01149 0.00337 0.01487 4.16678 R13 4.05846 0.00008 -0.01033 0.00091 -0.00946 4.04900 R14 2.02529 0.00245 0.00460 0.00118 0.00579 2.03108 R15 2.48805 0.00040 0.00023 0.00038 0.00061 2.48866 R16 2.02342 -0.00012 -0.00005 0.00079 0.00074 2.02416 R17 2.03020 -0.00015 -0.00010 -0.00023 -0.00033 2.02987 A1 2.03169 -0.00005 -0.00009 -0.00013 -0.00022 2.03147 A2 2.12640 -0.00006 0.00006 -0.00043 -0.00037 2.12603 A3 2.12509 0.00011 0.00003 0.00056 0.00059 2.12569 A4 2.18247 0.00047 0.00008 0.00036 0.00044 2.18290 A5 2.08845 -0.00026 -0.00025 0.00005 -0.00020 2.08825 A6 2.01191 -0.00022 0.00016 -0.00043 -0.00027 2.01164 A7 1.98395 0.00086 0.00075 -0.00103 -0.00028 1.98367 A8 1.92487 -0.00012 -0.00014 0.00018 0.00005 1.92491 A9 1.88187 -0.00044 -0.00025 0.00041 0.00015 1.88202 A10 1.91441 -0.00033 0.00045 -0.00088 -0.00042 1.91399 A11 1.87583 -0.00008 -0.00083 0.00179 0.00095 1.87679 A12 1.87915 0.00007 -0.00005 -0.00038 -0.00043 1.87872 A13 2.01557 -0.00036 0.00017 -0.00108 -0.00083 2.01473 A14 1.88641 -0.00015 0.00020 0.00045 0.00062 1.88703 A15 1.89387 0.00104 0.00427 0.00034 0.00458 1.89845 A16 2.30555 -0.00021 0.00416 -0.00081 0.00329 2.30884 A17 1.88542 0.00051 0.00271 0.00026 0.00294 1.88836 A18 1.85491 -0.00004 -0.00039 0.00269 0.00231 1.85722 A19 1.44026 -0.00017 0.00536 0.00072 0.00610 1.44636 A20 1.97037 -0.00074 -0.01190 -0.00147 -0.01334 1.95703 A21 2.20708 0.00054 -0.00640 0.00260 -0.00384 2.20324 A22 2.04314 -0.00050 -0.00098 0.00151 0.00044 2.04358 A23 2.02345 0.00041 -0.00484 0.00560 0.00082 2.02427 A24 2.07047 0.00017 0.00006 -0.00348 -0.00342 2.06704 A25 2.14120 -0.00034 -0.00040 -0.00162 -0.00203 2.13917 A26 2.10809 0.00036 0.00075 0.00126 0.00201 2.11010 A27 2.03389 -0.00002 -0.00033 0.00036 0.00002 2.03391 D1 -3.10689 -0.00003 -0.00086 -0.00034 -0.00120 -3.10809 D2 0.00478 -0.00014 -0.00141 -0.00138 -0.00280 0.00199 D3 0.03551 -0.00007 -0.00094 -0.00096 -0.00190 0.03361 D4 -3.13600 -0.00018 -0.00150 -0.00200 -0.00350 -3.13950 D5 -2.29223 -0.00001 -0.00367 0.00707 0.00340 -2.28883 D6 -0.13401 0.00010 -0.00263 0.00530 0.00268 -0.13134 D7 1.91334 -0.00014 -0.00291 0.00518 0.00227 1.91561 D8 0.87812 0.00010 -0.00313 0.00806 0.00493 0.88305 D9 3.03633 0.00020 -0.00209 0.00630 0.00421 3.04054 D10 -1.19950 -0.00003 -0.00237 0.00618 0.00380 -1.19569 D11 1.35543 -0.00025 0.01134 0.01311 0.02448 1.37991 D12 -2.81449 0.00005 0.01513 0.01307 0.02820 -2.78629 D13 -0.80993 0.00046 0.01696 0.01664 0.03361 -0.77632 D14 1.78719 0.00053 0.00559 0.01197 0.01753 1.80472 D15 -0.80847 -0.00047 0.01063 0.01429 0.02495 -0.78352 D16 1.30480 -0.00016 0.01441 0.01425 0.02867 1.33347 D17 -2.97383 0.00025 0.01624 0.01782 0.03407 -2.93975 D18 -0.37671 0.00031 0.00488 0.01315 0.01799 -0.35871 D19 -2.84670 -0.00033 0.01091 0.01421 0.02515 -2.82154 D20 -0.73343 -0.00003 0.01470 0.01417 0.02887 -0.70456 D21 1.27113 0.00039 0.01653 0.01774 0.03428 1.30541 D22 -2.41494 0.00045 0.00517 0.01307 0.01820 -2.39674 D23 -0.80739 0.00039 0.00421 0.01203 0.01621 -0.79119 D24 -2.92120 0.00044 0.00179 0.01197 0.01374 -2.90746 D25 0.01052 -0.00022 0.00744 -0.00175 0.00569 0.01621 D26 -3.12963 -0.00062 0.00286 -0.00073 0.00213 -3.12750 D27 0.55004 0.00079 0.00930 0.00280 0.01208 0.56211 D28 -2.59011 0.00039 0.00472 0.00382 0.00852 -2.58159 D29 3.12157 0.00076 -0.00133 0.00977 0.00846 3.13004 D30 -0.01858 0.00036 -0.00591 0.01080 0.00491 -0.01367 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.077001 0.001800 NO RMS Displacement 0.021200 0.001200 NO Predicted change in Energy=-5.871925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800709 1.300277 -4.194607 2 1 0 -2.731686 1.491677 -4.693631 3 1 0 -1.038970 0.813042 -4.775032 4 6 0 -1.602735 1.643882 -2.938866 5 6 0 -0.312764 1.448081 -2.178798 6 1 0 -2.391532 2.129310 -2.388422 7 6 0 -0.503424 0.784147 -0.789351 8 1 0 0.385788 0.866401 -2.767960 9 1 0 0.129878 2.428438 -2.015607 10 6 0 -0.694479 -0.723504 -0.807010 11 1 0 0.369079 1.007702 -0.186359 12 1 0 -1.347768 1.251050 -0.291980 13 1 0 -0.140761 -1.265651 -0.062247 14 6 0 -1.482615 -1.398885 -1.617592 15 1 0 -2.071896 -0.924981 -2.376212 16 1 0 -1.561902 -2.467732 -1.546150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073488 0.000000 3 H 1.074494 1.825502 0.000000 4 C 1.316868 2.092103 2.092756 0.000000 5 C 2.509843 3.489623 2.769672 1.509989 0.000000 6 H 2.073323 2.415837 3.042678 1.077419 2.197566 7 C 3.680368 4.550731 4.021604 2.562820 1.551683 8 H 2.646571 3.717233 2.461934 2.141940 1.083253 9 H 3.122171 4.029625 3.404429 2.114209 1.087963 10 C 4.098201 4.915594 4.269057 3.312741 2.596784 11 H 4.567235 5.492220 4.803792 3.445152 2.151431 12 H 3.929131 4.620353 4.514971 2.687998 2.161050 13 H 5.139631 5.980423 5.228583 4.344846 3.445825 14 C 3.745353 4.401993 3.880576 3.319431 3.128692 15 H 2.886499 3.412622 3.137195 2.671282 2.960564 16 H 4.611859 5.191526 4.632776 4.341278 4.158627 6 7 8 9 10 6 H 0.000000 7 C 2.816282 0.000000 8 H 3.074491 2.170796 0.000000 9 H 2.566316 2.146734 1.752565 0.000000 10 C 3.676874 1.519811 2.745924 3.474912 0.000000 11 H 3.705140 1.083899 2.585519 2.328489 2.124485 12 H 2.501171 1.085492 3.046908 2.557454 2.142640 13 H 4.690717 2.204966 3.484792 4.187500 1.074801 14 C 3.724040 2.531882 3.153695 4.172163 1.316943 15 H 3.070996 2.810578 3.066386 4.027811 2.097681 16 H 4.746631 3.502548 4.050032 5.201441 2.083527 11 12 13 14 15 11 H 0.000000 12 H 1.737221 0.000000 13 H 2.333126 2.800612 0.000000 14 C 3.356912 2.966072 2.058498 0.000000 15 H 3.806452 3.098951 3.033112 1.071140 0.000000 16 H 4.201948 3.930412 2.380464 1.074162 1.824603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236229 0.752999 0.128463 2 1 0 -2.929207 1.306294 -0.476534 3 1 0 -2.216701 0.995169 1.175130 4 6 0 -1.452226 -0.172526 -0.384260 5 6 0 -0.482627 -1.021563 0.402558 6 1 0 -1.499115 -0.386124 -1.439252 7 6 0 0.941094 -1.072808 -0.212350 8 1 0 -0.424927 -0.674327 1.427026 9 1 0 -0.868743 -2.038549 0.420344 10 6 0 1.815264 0.139462 0.063430 11 1 0 1.445344 -1.949452 0.177605 12 1 0 0.853592 -1.220729 -1.284151 13 1 0 2.831245 -0.079372 0.337460 14 6 0 1.449189 1.400951 -0.031297 15 1 0 0.457187 1.694097 -0.309397 16 1 0 2.144533 2.193913 0.172499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6009100 2.4241780 1.8449024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4232019408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686865987 A.U. after 11 cycles Convg = 0.2022D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185006 0.000077988 -0.000004913 2 1 -0.000005800 -0.000035365 0.000020118 3 1 0.000005820 0.000061115 -0.000031306 4 6 -0.000124993 0.000111713 -0.000450216 5 6 0.000003927 -0.000220995 -0.000134070 6 1 0.000093629 0.000090664 -0.000083115 7 6 0.001207264 -0.000407092 0.000152384 8 1 0.000030331 -0.000033333 0.000149903 9 1 -0.000095626 -0.000089317 -0.000037501 10 6 -0.002107987 0.000420509 -0.001276590 11 1 0.000346313 0.000025972 -0.000015774 12 1 -0.000704640 0.000348076 0.001051842 13 1 0.001044308 0.000142253 0.000929469 14 6 0.000053022 -0.000475080 -0.000205967 15 1 0.000482298 -0.000090728 -0.000030027 16 1 -0.000042859 0.000073621 -0.000034237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107987 RMS 0.000513335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001146066 RMS 0.000311563 Search for a local minimum. Step number 24 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -7.96D-05 DEPred=-5.87D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 3.8939D+00 3.0483D-01 Trust test= 1.36D+00 RLast= 1.02D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00287 0.00688 0.01717 0.01895 0.02686 Eigenvalues --- 0.03167 0.03194 0.03538 0.04001 0.04068 Eigenvalues --- 0.04739 0.05716 0.07014 0.09241 0.10347 Eigenvalues --- 0.10990 0.13171 0.13715 0.14798 0.16000 Eigenvalues --- 0.16001 0.16033 0.16139 0.16712 0.16904 Eigenvalues --- 0.22057 0.24024 0.28225 0.29963 0.31380 Eigenvalues --- 0.33421 0.35289 0.35589 0.36327 0.36689 Eigenvalues --- 0.36785 0.36828 0.37372 0.41386 0.56557 Eigenvalues --- 0.63008 0.69828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-1.55219869D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66365 -0.73856 -0.18085 0.25576 Iteration 1 RMS(Cart)= 0.01725944 RMS(Int)= 0.00013019 Iteration 2 RMS(Cart)= 0.00020245 RMS(Int)= 0.00004103 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02860 -0.00001 -0.00011 -0.00001 -0.00012 2.02848 R2 2.03050 -0.00001 0.00003 -0.00002 0.00002 2.03052 R3 2.48852 0.00002 0.00008 -0.00008 0.00000 2.48851 R4 2.85347 0.00050 0.00095 0.00005 0.00100 2.85447 R5 2.03603 -0.00007 -0.00022 -0.00002 -0.00023 2.03579 R6 2.93226 0.00046 0.00379 -0.00129 0.00250 2.93475 R7 2.04705 -0.00004 -0.00041 0.00004 -0.00037 2.04668 R8 2.05595 -0.00013 -0.00065 0.00002 -0.00063 2.05533 R9 2.87203 0.00002 0.00155 -0.00117 0.00036 2.87239 R10 2.04827 0.00028 -0.00020 -0.00001 -0.00021 2.04806 R11 2.05128 0.00085 0.00274 0.00014 0.00287 2.05415 R12 4.16678 -0.00023 0.00220 -0.00046 0.00176 4.16855 R13 4.04900 0.00037 0.00143 -0.00201 -0.00055 4.04845 R14 2.03108 0.00115 0.00312 0.00101 0.00407 2.03515 R15 2.48866 0.00012 0.00024 -0.00024 0.00000 2.48866 R16 2.02416 -0.00028 -0.00002 -0.00008 -0.00010 2.02406 R17 2.02987 -0.00007 -0.00026 -0.00006 -0.00032 2.02955 A1 2.03147 -0.00001 -0.00012 0.00007 -0.00005 2.03142 A2 2.12603 -0.00002 -0.00029 -0.00001 -0.00030 2.12573 A3 2.12569 0.00003 0.00041 -0.00006 0.00035 2.12603 A4 2.18290 0.00037 0.00109 0.00016 0.00125 2.18415 A5 2.08825 -0.00019 -0.00037 -0.00012 -0.00050 2.08776 A6 2.01164 -0.00018 -0.00076 -0.00003 -0.00079 2.01085 A7 1.98367 0.00068 0.00090 -0.00032 0.00058 1.98426 A8 1.92491 -0.00006 0.00046 0.00074 0.00120 1.92612 A9 1.88202 -0.00030 -0.00093 0.00042 -0.00052 1.88151 A10 1.91399 -0.00033 -0.00081 -0.00056 -0.00138 1.91261 A11 1.87679 -0.00012 0.00056 -0.00069 -0.00013 1.87666 A12 1.87872 0.00012 -0.00023 0.00043 0.00020 1.87892 A13 2.01473 -0.00046 -0.00224 -0.00119 -0.00352 2.01121 A14 1.88703 0.00008 -0.00071 0.00122 0.00060 1.88763 A15 1.89845 0.00042 0.00342 -0.00013 0.00333 1.90178 A16 2.30884 -0.00013 -0.00181 0.00262 0.00092 2.30975 A17 1.88836 0.00029 0.00040 0.00027 0.00075 1.88911 A18 1.85722 -0.00009 0.00065 0.00081 0.00143 1.85864 A19 1.44636 -0.00021 -0.00005 0.00087 0.00086 1.44722 A20 1.95703 -0.00021 -0.00203 -0.00412 -0.00617 1.95086 A21 2.20324 0.00054 -0.00097 0.00059 -0.00037 2.20287 A22 2.04358 -0.00082 -0.00214 -0.00387 -0.00584 2.03773 A23 2.02427 0.00059 0.00242 0.00418 0.00665 2.03092 A24 2.06704 0.00037 0.00225 -0.00040 0.00190 2.06895 A25 2.13917 -0.00015 -0.00132 -0.00036 -0.00169 2.13748 A26 2.11010 0.00013 0.00119 0.00013 0.00132 2.11142 A27 2.03391 0.00002 0.00013 0.00022 0.00035 2.03426 D1 -3.10809 -0.00001 -0.00075 -0.00003 -0.00079 -3.10887 D2 0.00199 -0.00006 -0.00247 0.00035 -0.00212 -0.00013 D3 0.03361 -0.00003 -0.00115 -0.00040 -0.00156 0.03205 D4 -3.13950 -0.00008 -0.00287 -0.00002 -0.00289 3.14079 D5 -2.28883 -0.00001 0.00505 -0.00177 0.00328 -2.28555 D6 -0.13134 0.00001 0.00500 -0.00217 0.00283 -0.12851 D7 1.91561 -0.00006 0.00443 -0.00100 0.00344 1.91905 D8 0.88305 0.00004 0.00669 -0.00214 0.00456 0.88761 D9 3.04054 0.00006 0.00665 -0.00254 0.00411 3.04465 D10 -1.19569 -0.00001 0.00608 -0.00136 0.00472 -1.19098 D11 1.37991 -0.00009 0.01657 0.00097 0.01748 1.39738 D12 -2.78629 0.00002 0.01512 0.00145 0.01653 -2.76976 D13 -0.77632 0.00017 0.01729 0.00298 0.02027 -0.75605 D14 1.80472 0.00031 0.01635 -0.00211 0.01433 1.81905 D15 -0.78352 -0.00025 0.01593 0.00066 0.01653 -0.76699 D16 1.33347 -0.00013 0.01448 0.00113 0.01559 1.34905 D17 -2.93975 0.00002 0.01666 0.00267 0.01933 -2.92042 D18 -0.35871 0.00015 0.01572 -0.00242 0.01339 -0.34532 D19 -2.82154 -0.00015 0.01633 0.00083 0.01710 -2.80445 D20 -0.70456 -0.00003 0.01488 0.00130 0.01615 -0.68841 D21 1.30541 0.00012 0.01705 0.00284 0.01989 1.32530 D22 -2.39674 0.00026 0.01612 -0.00225 0.01395 -2.38278 D23 -0.79119 0.00050 0.00683 0.01099 0.01787 -0.77332 D24 -2.90746 0.00049 0.00887 0.01000 0.01890 -2.88856 D25 0.01621 -0.00009 0.00004 -0.00014 -0.00005 0.01615 D26 -3.12750 -0.00031 -0.00244 -0.00243 -0.00483 -3.13233 D27 0.56211 0.00039 0.00278 0.00284 0.00562 0.56774 D28 -2.58159 0.00018 0.00030 0.00054 0.00085 -2.58074 D29 3.13004 0.00037 0.00709 0.00145 0.00849 3.13853 D30 -0.01367 0.00016 0.00461 -0.00084 0.00372 -0.00995 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.062027 0.001800 NO RMS Displacement 0.017273 0.001200 NO Predicted change in Energy=-2.291743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810927 1.303342 -4.191360 2 1 0 -2.740858 1.506479 -4.687554 3 1 0 -1.059646 0.800377 -4.772016 4 6 0 -1.602051 1.652428 -2.938905 5 6 0 -0.312824 1.440858 -2.180751 6 1 0 -2.380043 2.156101 -2.389717 7 6 0 -0.509222 0.785863 -0.786393 8 1 0 0.376079 0.845826 -2.767575 9 1 0 0.144173 2.415205 -2.023450 10 6 0 -0.698360 -0.722268 -0.799749 11 1 0 0.360458 1.013290 -0.180977 12 1 0 -1.358677 1.251943 -0.293659 13 1 0 -0.153148 -1.260093 -0.042573 14 6 0 -1.467410 -1.402721 -1.624298 15 1 0 -2.039072 -0.931857 -2.398064 16 1 0 -1.544970 -2.471519 -1.552781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073426 0.000000 3 H 1.074504 1.825428 0.000000 4 C 1.316865 2.091878 2.092962 0.000000 5 C 2.511130 3.490518 2.771753 1.510518 0.000000 6 H 2.072923 2.415005 3.042496 1.077295 2.197415 7 C 3.681851 4.551763 4.023477 2.564862 1.553005 8 H 2.649430 3.719957 2.466000 2.143120 1.083058 9 H 3.123858 4.030712 3.407560 2.114045 1.087631 10 C 4.104136 4.924849 4.269413 3.321419 2.595172 11 H 4.569706 5.492780 4.810371 3.444721 2.152956 12 H 3.924187 4.613190 4.510988 2.686437 2.165782 13 H 5.150910 5.993832 5.237835 4.355553 3.448542 14 C 3.745743 4.412330 3.863683 3.328702 3.119079 15 H 2.874730 3.417565 3.097670 2.676196 2.942267 16 H 4.613286 5.203980 4.615659 4.351038 4.149605 6 7 8 9 10 6 H 0.000000 7 C 2.819250 0.000000 8 H 3.075030 2.170815 0.000000 9 H 2.563777 2.147555 1.752271 0.000000 10 C 3.693381 1.520003 2.735997 3.471461 0.000000 11 H 3.700661 1.083787 2.592060 2.325264 2.125120 12 H 2.500829 1.087011 3.048700 2.569808 2.142348 13 H 4.705160 2.205900 3.484339 4.185701 1.076953 14 C 3.752863 2.531819 3.124340 4.163302 1.316942 15 H 3.106737 2.808645 3.021531 4.013691 2.096676 16 H 4.776261 3.502950 4.021309 5.191801 2.084151 11 12 13 14 15 11 H 0.000000 12 H 1.739275 0.000000 13 H 2.334784 2.797619 0.000000 14 C 3.355798 2.971475 2.061427 0.000000 15 H 3.802212 3.108125 3.035258 1.071086 0.000000 16 H 4.201951 3.935005 2.384418 1.073992 1.824609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238193 0.753608 0.118869 2 1 0 -2.938238 1.291199 -0.492013 3 1 0 -2.208625 1.020639 1.159243 4 6 0 -1.458369 -0.183034 -0.379840 5 6 0 -0.477683 -1.012327 0.415266 6 1 0 -1.517948 -0.422925 -1.428395 7 6 0 0.941325 -1.073039 -0.212872 8 1 0 -0.409441 -0.643705 1.431373 9 1 0 -0.860544 -2.029431 0.458377 10 6 0 1.819167 0.139483 0.050937 11 1 0 1.446315 -1.948827 0.177737 12 1 0 0.846800 -1.223930 -1.285200 13 1 0 2.841059 -0.081071 0.309628 14 6 0 1.448304 1.400633 -0.028409 15 1 0 0.449398 1.691296 -0.283217 16 1 0 2.143916 2.194803 0.168766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6140414 2.4184758 1.8429959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3725538721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686904478 A.U. after 10 cycles Convg = 0.8506D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045897 0.000077011 -0.000026477 2 1 -0.000023508 0.000007976 -0.000014876 3 1 0.000008445 -0.000005661 0.000001933 4 6 0.000085807 0.000028630 -0.000213752 5 6 -0.000389490 -0.000030786 0.000407600 6 1 -0.000007299 -0.000012171 0.000014690 7 6 0.000173006 -0.000430948 -0.000227988 8 1 0.000038256 -0.000043869 0.000034364 9 1 -0.000022463 0.000120892 -0.000070443 10 6 -0.000713927 -0.000348219 -0.000297738 11 1 0.000306006 0.000002734 0.000037202 12 1 0.000282932 0.000250874 0.000436197 13 1 -0.000212340 0.000766504 0.000066557 14 6 0.000442337 -0.000299349 -0.000343572 15 1 0.000148817 -0.000083621 0.000098179 16 1 -0.000070682 0.000000003 0.000098123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766504 RMS 0.000246504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000628773 RMS 0.000180975 Search for a local minimum. Step number 25 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -3.85D-05 DEPred=-2.29D-05 R= 1.68D+00 SS= 1.41D+00 RLast= 6.73D-02 DXNew= 3.8939D+00 2.0189D-01 Trust test= 1.68D+00 RLast= 6.73D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00277 0.00681 0.01416 0.01779 0.02546 Eigenvalues --- 0.03146 0.03193 0.03487 0.03662 0.04151 Eigenvalues --- 0.04761 0.05653 0.07015 0.09308 0.10067 Eigenvalues --- 0.10933 0.12820 0.14018 0.14213 0.15984 Eigenvalues --- 0.16000 0.16027 0.16076 0.16467 0.16989 Eigenvalues --- 0.22088 0.24091 0.28420 0.30286 0.31617 Eigenvalues --- 0.33620 0.35514 0.35659 0.36436 0.36685 Eigenvalues --- 0.36787 0.36815 0.37816 0.39599 0.62888 Eigenvalues --- 0.63596 0.71490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.32989930D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02585 0.42571 -0.52041 -0.05722 0.12607 Iteration 1 RMS(Cart)= 0.01481381 RMS(Int)= 0.00010598 Iteration 2 RMS(Cart)= 0.00017736 RMS(Int)= 0.00001875 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02848 0.00003 -0.00008 0.00000 -0.00008 2.02840 R2 2.03052 0.00001 0.00003 0.00000 0.00004 2.03055 R3 2.48851 0.00003 0.00006 -0.00004 0.00002 2.48853 R4 2.85447 0.00012 0.00060 -0.00007 0.00053 2.85500 R5 2.03579 0.00001 -0.00014 -0.00001 -0.00014 2.03565 R6 2.93475 -0.00010 0.00252 -0.00041 0.00211 2.93687 R7 2.04668 0.00003 -0.00028 -0.00002 -0.00030 2.04639 R8 2.05533 0.00009 -0.00043 0.00008 -0.00035 2.05497 R9 2.87239 0.00023 0.00093 -0.00035 0.00056 2.87295 R10 2.04806 0.00027 -0.00019 -0.00003 -0.00022 2.04784 R11 2.05415 -0.00013 0.00184 0.00057 0.00243 2.05658 R12 4.16855 -0.00044 0.00238 0.00081 0.00319 4.17174 R13 4.04845 0.00026 0.00006 -0.00101 -0.00094 4.04751 R14 2.03515 -0.00016 0.00215 0.00081 0.00296 2.03810 R15 2.48866 -0.00001 0.00018 -0.00015 0.00003 2.48869 R16 2.02406 -0.00019 0.00008 -0.00005 0.00003 2.02409 R17 2.02955 0.00001 -0.00018 -0.00007 -0.00024 2.02931 A1 2.03142 0.00000 -0.00008 0.00005 -0.00004 2.03138 A2 2.12573 0.00001 -0.00020 -0.00004 -0.00024 2.12549 A3 2.12603 -0.00001 0.00028 0.00000 0.00028 2.12632 A4 2.18415 0.00013 0.00063 0.00010 0.00073 2.18488 A5 2.08776 -0.00006 -0.00021 -0.00001 -0.00023 2.08753 A6 2.01085 -0.00007 -0.00044 -0.00009 -0.00054 2.01031 A7 1.98426 0.00039 0.00041 -0.00001 0.00040 1.98465 A8 1.92612 -0.00008 0.00027 0.00027 0.00054 1.92666 A9 1.88151 -0.00019 -0.00046 -0.00018 -0.00064 1.88087 A10 1.91261 -0.00016 -0.00052 -0.00002 -0.00054 1.91207 A11 1.87666 -0.00003 0.00043 -0.00006 0.00036 1.87702 A12 1.87892 0.00006 -0.00016 0.00000 -0.00016 1.87877 A13 2.01121 0.00008 -0.00133 0.00006 -0.00129 2.00992 A14 1.88763 0.00002 -0.00028 0.00055 0.00030 1.88793 A15 1.90178 -0.00006 0.00216 -0.00029 0.00189 1.90367 A16 2.30975 0.00032 -0.00069 0.00529 0.00465 2.31440 A17 1.88911 -0.00007 0.00044 -0.00054 -0.00008 1.88903 A18 1.85864 -0.00010 0.00065 0.00115 0.00179 1.86043 A19 1.44722 -0.00012 0.00047 0.00102 0.00152 1.44874 A20 1.95086 -0.00016 -0.00221 -0.00653 -0.00876 1.94210 A21 2.20287 0.00042 -0.00066 -0.00024 -0.00092 2.20195 A22 2.03773 -0.00062 -0.00114 -0.00598 -0.00707 2.03066 A23 2.03092 0.00063 0.00170 0.00557 0.00735 2.03827 A24 2.06895 -0.00001 0.00079 -0.00013 0.00069 2.06964 A25 2.13748 0.00001 -0.00093 -0.00017 -0.00110 2.13638 A26 2.11142 -0.00004 0.00084 -0.00002 0.00082 2.11224 A27 2.03426 0.00002 0.00009 0.00018 0.00027 2.03453 D1 -3.10887 0.00001 -0.00050 0.00032 -0.00018 -3.10905 D2 -0.00013 -0.00001 -0.00157 -0.00005 -0.00161 -0.00174 D3 0.03205 0.00001 -0.00080 0.00011 -0.00069 0.03136 D4 3.14079 -0.00001 -0.00187 -0.00026 -0.00212 3.13867 D5 -2.28555 -0.00002 0.00319 -0.00390 -0.00071 -2.28626 D6 -0.12851 0.00000 0.00303 -0.00373 -0.00071 -0.12922 D7 1.91905 -0.00009 0.00272 -0.00369 -0.00097 1.91808 D8 0.88761 0.00000 0.00421 -0.00355 0.00066 0.88827 D9 3.04465 0.00002 0.00405 -0.00338 0.00066 3.04531 D10 -1.19098 -0.00007 0.00374 -0.00334 0.00040 -1.19058 D11 1.39738 0.00007 0.01117 0.00093 0.01208 1.40947 D12 -2.76976 0.00005 0.01068 0.00068 0.01134 -2.75842 D13 -0.75605 -0.00009 0.01242 0.00218 0.01461 -0.74143 D14 1.81905 0.00005 0.01043 -0.00364 0.00680 1.82585 D15 -0.76699 0.00001 0.01091 0.00060 0.01150 -0.75549 D16 1.34905 -0.00001 0.01042 0.00035 0.01076 1.35981 D17 -2.92042 -0.00014 0.01216 0.00186 0.01403 -2.90639 D18 -0.34532 0.00000 0.01017 -0.00397 0.00622 -0.33911 D19 -2.80445 0.00005 0.01114 0.00065 0.01177 -2.79268 D20 -0.68841 0.00003 0.01064 0.00040 0.01103 -0.67737 D21 1.32530 -0.00011 0.01239 0.00190 0.01430 1.33961 D22 -2.38278 0.00003 0.01039 -0.00392 0.00649 -2.37629 D23 -0.77332 0.00047 0.00561 0.01515 0.02076 -0.75256 D24 -2.88856 0.00044 0.00649 0.01480 0.02129 -2.86727 D25 0.01615 0.00000 0.00035 -0.00142 -0.00103 0.01512 D26 -3.13233 0.00003 -0.00124 -0.00192 -0.00311 -3.13544 D27 0.56774 0.00015 0.00255 0.00249 0.00500 0.57274 D28 -2.58074 0.00019 0.00096 0.00200 0.00292 -2.57782 D29 3.13853 -0.00005 0.00484 -0.00038 0.00446 -3.14020 D30 -0.00995 -0.00002 0.00326 -0.00088 0.00238 -0.00758 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.060480 0.001800 NO RMS Displacement 0.014826 0.001200 NO Predicted change in Energy=-1.637464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819437 1.307607 -4.189317 2 1 0 -2.748792 1.519745 -4.682722 3 1 0 -1.075837 0.794903 -4.771377 4 6 0 -1.602359 1.658121 -2.938647 5 6 0 -0.313250 1.434658 -2.183147 6 1 0 -2.372313 2.173412 -2.389059 7 6 0 -0.512718 0.786959 -0.784579 8 1 0 0.367394 0.829576 -2.769042 9 1 0 0.154884 2.404403 -2.031559 10 6 0 -0.702425 -0.721439 -0.791954 11 1 0 0.356050 1.016478 -0.178854 12 1 0 -1.365185 1.253696 -0.294843 13 1 0 -0.170051 -1.255882 -0.021144 14 6 0 -1.453346 -1.406141 -1.629616 15 1 0 -2.007067 -0.938270 -2.418124 16 1 0 -1.532045 -2.474574 -1.555841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073384 0.000000 3 H 1.074523 1.825386 0.000000 4 C 1.316875 2.091711 2.093148 0.000000 5 C 2.511863 3.490985 2.773041 1.510799 0.000000 6 H 2.072732 2.414520 3.042462 1.077219 2.197247 7 C 3.683861 4.553298 4.026379 2.566369 1.554122 8 H 2.651023 3.721441 2.468494 2.143637 1.082900 9 H 3.123591 4.030213 3.407604 2.113681 1.087444 10 C 4.111790 4.934430 4.274872 3.328735 2.595309 11 H 4.571795 5.493464 4.815668 3.444347 2.154073 12 H 3.921247 4.608539 4.509276 2.685053 2.169103 13 H 5.163876 6.007023 5.252702 4.365174 3.454529 14 C 3.748403 4.422719 3.854578 3.335487 3.110684 15 H 2.866408 3.423507 3.067389 2.678802 2.924896 16 H 4.617649 5.216554 4.608391 4.358470 4.142592 6 7 8 9 10 6 H 0.000000 7 C 2.820408 0.000000 8 H 3.075105 2.171292 0.000000 9 H 2.562789 2.148669 1.751891 0.000000 10 C 3.703974 1.520298 2.731123 3.470228 0.000000 11 H 3.696953 1.083669 2.596947 2.323644 2.125232 12 H 2.499184 1.088294 3.050142 2.578937 2.141852 13 H 4.713494 2.207590 3.491265 4.188680 1.078517 14 C 3.772857 2.531513 3.100293 4.155504 1.316958 15 H 3.133179 2.806771 2.981022 3.999616 2.096077 16 H 4.796256 3.503066 3.999641 5.184250 2.084533 11 12 13 14 15 11 H 0.000000 12 H 1.741372 0.000000 13 H 2.337792 2.793070 0.000000 14 C 3.353760 2.977269 2.063154 0.000000 15 H 3.797327 3.118501 3.036613 1.071100 0.000000 16 H 4.201004 3.939284 2.386531 1.073864 1.824666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241533 0.752995 0.110323 2 1 0 -2.946575 1.278144 -0.505539 3 1 0 -2.206674 1.037942 1.145789 4 6 0 -1.462544 -0.190319 -0.377009 5 6 0 -0.474272 -1.003993 0.425343 6 1 0 -1.529291 -0.449298 -1.420501 7 6 0 0.941478 -1.073317 -0.211949 8 1 0 -0.399031 -0.618142 1.434368 9 1 0 -0.855384 -2.020494 0.488707 10 6 0 1.823558 0.139126 0.039493 11 1 0 1.446694 -1.947606 0.181388 12 1 0 0.841456 -1.228385 -1.284485 13 1 0 2.851643 -0.081646 0.279285 14 6 0 1.448185 1.399848 -0.024168 15 1 0 0.443064 1.688498 -0.255832 16 1 0 2.144869 2.194942 0.164620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6297846 2.4117587 1.8407045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3217217113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686924645 A.U. after 10 cycles Convg = 0.7079D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015227 0.000072599 -0.000025461 2 1 -0.000032821 0.000032624 -0.000041750 3 1 0.000009281 -0.000045290 0.000027485 4 6 0.000180367 -0.000001455 -0.000096791 5 6 -0.000688967 -0.000022621 0.000817990 6 1 -0.000084775 -0.000091116 0.000063811 7 6 -0.000538433 -0.000470287 -0.000433616 8 1 0.000071388 -0.000100985 -0.000012859 9 1 0.000020699 0.000215921 0.000002056 10 6 0.000099530 -0.000849309 0.000150041 11 1 0.000254650 0.000078795 0.000139370 12 1 0.001154355 0.000168031 0.000028929 13 1 -0.001003931 0.001368898 -0.000557437 14 6 0.000667441 -0.000194433 -0.000407219 15 1 -0.000014369 -0.000101398 0.000168231 16 1 -0.000109644 -0.000059973 0.000177219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368898 RMS 0.000411135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000975588 RMS 0.000287398 Search for a local minimum. Step number 26 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -2.02D-05 DEPred=-1.64D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 5.23D-02 DXNew= 3.8939D+00 1.5702D-01 Trust test= 1.23D+00 RLast= 5.23D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00250 0.00642 0.00948 0.01763 0.02322 Eigenvalues --- 0.03135 0.03193 0.03334 0.03683 0.04196 Eigenvalues --- 0.04762 0.05456 0.07098 0.09199 0.09395 Eigenvalues --- 0.10223 0.12787 0.13888 0.14222 0.15989 Eigenvalues --- 0.16000 0.16032 0.16119 0.16859 0.17439 Eigenvalues --- 0.22220 0.24143 0.27743 0.31163 0.31464 Eigenvalues --- 0.34222 0.35464 0.35755 0.36449 0.36683 Eigenvalues --- 0.36785 0.36814 0.37863 0.40843 0.62986 Eigenvalues --- 0.68260 0.82149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.20108698D-05. DidBck=F Rises=F RFO-DIIS coefs: -0.50455 2.64533 -0.69554 -0.66943 0.22420 Iteration 1 RMS(Cart)= 0.01340096 RMS(Int)= 0.00009067 Iteration 2 RMS(Cart)= 0.00014678 RMS(Int)= 0.00003001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00005 -0.00009 0.00001 -0.00009 2.02832 R2 2.03055 0.00001 0.00003 -0.00001 0.00001 2.03057 R3 2.48853 0.00002 0.00002 -0.00005 -0.00002 2.48851 R4 2.85500 -0.00004 0.00060 -0.00028 0.00032 2.85532 R5 2.03565 0.00005 -0.00011 -0.00006 -0.00016 2.03549 R6 2.93687 -0.00070 0.00160 0.00033 0.00193 2.93879 R7 2.04639 0.00011 -0.00021 -0.00016 -0.00037 2.04602 R8 2.05497 0.00020 -0.00045 0.00021 -0.00024 2.05473 R9 2.87295 0.00036 0.00014 0.00125 0.00137 2.87432 R10 2.04784 0.00030 -0.00020 -0.00011 -0.00031 2.04753 R11 2.05658 -0.00094 0.00136 0.00134 0.00274 2.05932 R12 4.17174 -0.00074 -0.00039 0.00208 0.00167 4.17341 R13 4.04751 0.00019 0.00043 -0.00034 0.00009 4.04760 R14 2.03810 -0.00098 0.00129 0.00147 0.00279 2.04089 R15 2.48869 -0.00009 0.00013 -0.00013 0.00001 2.48870 R16 2.02409 -0.00016 0.00014 -0.00030 -0.00016 2.02393 R17 2.02931 0.00008 -0.00012 -0.00017 -0.00030 2.02901 A1 2.03138 0.00001 -0.00007 0.00007 0.00000 2.03138 A2 2.12549 0.00003 -0.00016 -0.00016 -0.00032 2.12517 A3 2.12632 -0.00004 0.00023 0.00009 0.00032 2.12664 A4 2.18488 -0.00001 0.00057 0.00050 0.00107 2.18595 A5 2.08753 0.00000 -0.00025 0.00006 -0.00020 2.08733 A6 2.01031 0.00001 -0.00031 -0.00062 -0.00093 2.00938 A7 1.98465 0.00023 -0.00019 0.00094 0.00075 1.98540 A8 1.92666 -0.00008 0.00066 0.00029 0.00095 1.92761 A9 1.88087 -0.00007 0.00043 -0.00170 -0.00127 1.87960 A10 1.91207 -0.00008 -0.00113 0.00014 -0.00099 1.91108 A11 1.87702 -0.00006 -0.00002 0.00059 0.00057 1.87759 A12 1.87877 0.00005 0.00030 -0.00037 -0.00006 1.87870 A13 2.00992 0.00026 -0.00266 0.00116 -0.00149 2.00844 A14 1.88793 0.00005 0.00035 -0.00016 0.00018 1.88812 A15 1.90367 -0.00034 0.00171 0.00027 0.00196 1.90563 A16 2.31440 0.00051 -0.00612 0.00982 0.00372 2.31813 A17 1.88903 -0.00023 0.00131 -0.00236 -0.00107 1.88796 A18 1.86043 -0.00019 0.00001 0.00306 0.00306 1.86350 A19 1.44874 -0.00004 -0.00062 0.00051 -0.00007 1.44867 A20 1.94210 -0.00005 0.00447 -0.01194 -0.00752 1.93457 A21 2.20195 0.00041 0.00137 -0.00214 -0.00084 2.20111 A22 2.03066 -0.00063 0.00425 -0.01143 -0.00721 2.02345 A23 2.03827 0.00075 -0.00145 0.00879 0.00745 2.04572 A24 2.06964 -0.00018 -0.00002 0.00231 0.00227 2.07191 A25 2.13638 0.00011 -0.00105 -0.00014 -0.00119 2.13519 A26 2.11224 -0.00013 0.00093 -0.00009 0.00083 2.11307 A27 2.03453 0.00002 0.00011 0.00024 0.00035 2.03488 D1 -3.10905 0.00002 -0.00089 0.00113 0.00024 -3.10881 D2 -0.00174 0.00003 -0.00085 -0.00089 -0.00174 -0.00349 D3 0.03136 0.00003 -0.00129 0.00102 -0.00027 0.03109 D4 3.13867 0.00005 -0.00125 -0.00101 -0.00226 3.13642 D5 -2.28626 -0.00003 0.00770 -0.00761 0.00009 -2.28617 D6 -0.12922 -0.00003 0.00658 -0.00650 0.00008 -0.12914 D7 1.91808 -0.00005 0.00755 -0.00777 -0.00022 1.91786 D8 0.88827 -0.00005 0.00766 -0.00567 0.00199 0.89026 D9 3.04531 -0.00005 0.00654 -0.00456 0.00197 3.04729 D10 -1.19058 -0.00007 0.00751 -0.00583 0.00168 -1.18890 D11 1.40947 0.00018 0.00919 0.00075 0.00995 1.41942 D12 -2.75842 0.00009 0.00937 -0.00164 0.00771 -2.75070 D13 -0.74143 -0.00028 0.01043 0.00203 0.01248 -0.72895 D14 1.82585 -0.00013 0.01261 -0.00663 0.00596 1.83181 D15 -0.75549 0.00018 0.00934 -0.00043 0.00892 -0.74657 D16 1.35981 0.00009 0.00951 -0.00282 0.00669 1.36650 D17 -2.90639 -0.00029 0.01058 0.00085 0.01146 -2.89493 D18 -0.33911 -0.00013 0.01276 -0.00780 0.00493 -0.33417 D19 -2.79268 0.00019 0.00959 -0.00040 0.00921 -2.78347 D20 -0.67737 0.00010 0.00977 -0.00279 0.00697 -0.67040 D21 1.33961 -0.00028 0.01084 0.00088 0.01174 1.35135 D22 -2.37629 -0.00012 0.01301 -0.00777 0.00522 -2.37108 D23 -0.75256 0.00049 -0.00527 0.02581 0.02049 -0.73207 D24 -2.86727 0.00042 -0.00493 0.02700 0.02204 -2.84522 D25 0.01512 0.00012 0.00140 -0.00481 -0.00335 0.01178 D26 -3.13544 0.00028 -0.00109 -0.00365 -0.00468 -3.14012 D27 0.57274 0.00000 0.00094 0.00161 0.00245 0.57519 D28 -2.57782 0.00017 -0.00154 0.00277 0.00113 -2.57670 D29 -3.14020 -0.00030 0.00728 -0.00267 0.00465 -3.13555 D30 -0.00758 -0.00013 0.00479 -0.00151 0.00332 -0.00425 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.054596 0.001800 NO RMS Displacement 0.013410 0.001200 NO Predicted change in Energy=-4.068098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827214 1.310700 -4.187368 2 1 0 -2.755793 1.531421 -4.678365 3 1 0 -1.091076 0.788341 -4.770337 4 6 0 -1.602486 1.663082 -2.938587 5 6 0 -0.313958 1.429100 -2.184941 6 1 0 -2.364538 2.189983 -2.389162 7 6 0 -0.516019 0.788201 -0.782483 8 1 0 0.359724 0.815051 -2.769191 9 1 0 0.163511 2.394992 -2.038882 10 6 0 -0.707161 -0.720763 -0.784799 11 1 0 0.353017 1.017806 -0.177467 12 1 0 -1.371066 1.255836 -0.294883 13 1 0 -0.184960 -1.251162 -0.002260 14 6 0 -1.440627 -1.408973 -1.634966 15 1 0 -1.978177 -0.943192 -2.435694 16 1 0 -1.519676 -2.477169 -1.560438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073339 0.000000 3 H 1.074529 1.825352 0.000000 4 C 1.316863 2.091478 2.093328 0.000000 5 C 2.512702 3.491446 2.774664 1.510971 0.000000 6 H 2.072534 2.413966 3.042417 1.077133 2.196709 7 C 3.685848 4.554872 4.029103 2.567997 1.555143 8 H 2.653223 3.723517 2.471866 2.144323 1.082706 9 H 3.123246 4.029264 3.408250 2.112796 1.087317 10 C 4.118111 4.942579 4.278937 3.335136 2.595558 11 H 4.573674 5.494232 4.820012 3.444438 2.154987 12 H 3.919504 4.605251 4.508507 2.684879 2.172514 13 H 5.174482 6.018132 5.264521 4.373124 3.458980 14 C 3.749777 4.431463 3.844598 3.341131 3.102663 15 H 2.858528 3.428990 3.039032 2.680805 2.908655 16 H 4.619880 5.226687 4.598990 4.364383 4.135541 6 7 8 9 10 6 H 0.000000 7 C 2.821955 0.000000 8 H 3.075137 2.171326 0.000000 9 H 2.560422 2.149901 1.751590 0.000000 10 C 3.713936 1.521024 2.726679 3.469687 0.000000 11 H 3.694685 1.083506 2.599651 2.323234 2.124959 12 H 2.499124 1.089743 3.051577 2.587302 2.141899 13 H 4.721159 2.208472 3.495972 4.190907 1.079993 14 C 3.791426 2.531640 3.077989 4.148079 1.316962 15 H 3.157250 2.805126 2.944218 3.985946 2.095330 16 H 4.814861 3.503596 3.978937 5.176870 2.084888 11 12 13 14 15 11 H 0.000000 12 H 1.744392 0.000000 13 H 2.338446 2.788819 0.000000 14 C 3.351226 2.983600 2.065752 0.000000 15 H 3.792039 3.128479 3.038432 1.071017 0.000000 16 H 4.199338 3.944496 2.390080 1.073706 1.824659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244217 0.752449 0.102449 2 1 0 -2.954138 1.265570 -0.517852 3 1 0 -2.204038 1.054621 1.132833 4 6 0 -1.466259 -0.197237 -0.374004 5 6 0 -0.470865 -0.996475 0.434354 6 1 0 -1.540284 -0.474679 -1.412157 7 6 0 0.941948 -1.073914 -0.210960 8 1 0 -0.388819 -0.595458 1.436704 9 1 0 -0.850787 -2.011997 0.515798 10 6 0 1.827344 0.139466 0.028410 11 1 0 1.448100 -1.945353 0.187024 12 1 0 0.837326 -1.233710 -1.283834 13 1 0 2.860240 -0.082583 0.252473 14 6 0 1.447278 1.399449 -0.020385 15 1 0 0.437035 1.685317 -0.231964 16 1 0 2.143992 2.195847 0.161782 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6421565 2.4064083 1.8388446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2748014933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686928744 A.U. after 10 cycles Convg = 0.6802D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080191 0.000061049 -0.000022682 2 1 -0.000042983 0.000051107 -0.000074282 3 1 0.000016068 -0.000087245 0.000049577 4 6 0.000239827 -0.000016454 0.000047139 5 6 -0.000924706 0.000037607 0.001212747 6 1 -0.000198392 -0.000171867 0.000105863 7 6 -0.001488838 -0.000711651 -0.000687562 8 1 0.000101001 -0.000152209 -0.000129473 9 1 0.000107236 0.000253048 0.000114625 10 6 0.001130129 -0.000973054 0.000485520 11 1 0.000138864 0.000288011 0.000309266 12 1 0.002181164 0.000062789 -0.000369257 13 1 -0.001875032 0.001736101 -0.001216366 14 6 0.000879417 -0.000127485 -0.000247584 15 1 -0.000178533 -0.000104918 0.000162606 16 1 -0.000165412 -0.000144829 0.000259863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181164 RMS 0.000683646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001840754 RMS 0.000461420 Search for a local minimum. Step number 27 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -4.10D-06 DEPred=-4.07D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 3.8939D+00 1.3942D-01 Trust test= 1.01D+00 RLast= 4.65D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00290 0.00589 0.00856 0.01760 0.02402 Eigenvalues --- 0.03134 0.03193 0.03310 0.03680 0.04104 Eigenvalues --- 0.04746 0.05343 0.07203 0.08442 0.09397 Eigenvalues --- 0.10376 0.12855 0.13874 0.14195 0.15997 Eigenvalues --- 0.16000 0.16035 0.16120 0.16909 0.17614 Eigenvalues --- 0.22189 0.24403 0.27310 0.30525 0.31661 Eigenvalues --- 0.33742 0.35333 0.35660 0.36382 0.36684 Eigenvalues --- 0.36778 0.36815 0.37487 0.40156 0.61866 Eigenvalues --- 0.63119 0.69863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.71338569D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41244 -2.11153 0.00000 0.46946 0.22962 Iteration 1 RMS(Cart)= 0.01497721 RMS(Int)= 0.00020010 Iteration 2 RMS(Cart)= 0.00040723 RMS(Int)= 0.00002668 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02832 0.00008 0.00006 -0.00007 -0.00001 2.02831 R2 2.03057 0.00003 -0.00005 0.00014 0.00010 2.03066 R3 2.48851 0.00003 -0.00008 0.00002 -0.00006 2.48846 R4 2.85532 -0.00016 -0.00088 0.00050 -0.00039 2.85494 R5 2.03549 0.00011 0.00009 0.00004 0.00014 2.03562 R6 2.93879 -0.00127 -0.00168 -0.00124 -0.00292 2.93588 R7 2.04602 0.00022 0.00008 -0.00003 0.00005 2.04606 R8 2.05473 0.00029 0.00057 0.00001 0.00058 2.05531 R9 2.87432 0.00034 0.00102 0.00003 0.00107 2.87539 R10 2.04753 0.00035 0.00005 -0.00006 -0.00001 2.04752 R11 2.05932 -0.00184 -0.00047 0.00131 0.00079 2.06011 R12 4.17341 -0.00094 -0.00452 0.00100 -0.00356 4.16985 R13 4.04760 0.00004 0.00334 -0.00247 0.00090 4.04851 R14 2.04089 -0.00179 -0.00230 0.00234 0.00008 2.04097 R15 2.48870 -0.00021 -0.00015 0.00011 -0.00004 2.48866 R16 2.02393 -0.00008 -0.00034 0.00040 0.00006 2.02399 R17 2.02901 0.00017 0.00005 0.00000 0.00005 2.02906 A1 2.03138 0.00002 0.00011 -0.00006 0.00005 2.03143 A2 2.12517 0.00007 0.00001 -0.00011 -0.00010 2.12507 A3 2.12664 -0.00008 -0.00012 0.00017 0.00005 2.12668 A4 2.18595 -0.00020 0.00003 0.00004 0.00007 2.18602 A5 2.08733 0.00006 0.00028 -0.00015 0.00012 2.08746 A6 2.00938 0.00015 -0.00033 0.00012 -0.00020 2.00918 A7 1.98540 0.00001 0.00043 -0.00014 0.00030 1.98570 A8 1.92761 -0.00010 0.00012 0.00126 0.00137 1.92899 A9 1.87960 0.00012 -0.00102 0.00066 -0.00036 1.87924 A10 1.91108 0.00008 0.00004 -0.00028 -0.00025 1.91084 A11 1.87759 -0.00013 0.00043 -0.00150 -0.00107 1.87652 A12 1.87870 0.00003 -0.00002 -0.00006 -0.00008 1.87862 A13 2.00844 0.00045 0.00145 -0.00047 0.00099 2.00942 A14 1.88812 0.00007 -0.00051 0.00168 0.00117 1.88929 A15 1.90563 -0.00064 -0.00193 0.00006 -0.00182 1.90381 A16 2.31813 0.00070 0.00061 0.01305 0.01368 2.33181 A17 1.88796 -0.00039 -0.00265 0.00028 -0.00239 1.88557 A18 1.86350 -0.00036 0.00155 0.00113 0.00269 1.86619 A19 1.44867 0.00010 -0.00317 0.00400 0.00082 1.44950 A20 1.93457 0.00008 0.00287 -0.01725 -0.01438 1.92019 A21 2.20111 0.00043 0.00060 0.00093 0.00163 2.20274 A22 2.02345 -0.00053 -0.00126 -0.01693 -0.01812 2.00533 A23 2.04572 0.00090 0.00055 0.01630 0.01674 2.06246 A24 2.07191 -0.00055 0.00218 -0.00023 0.00198 2.07389 A25 2.13519 0.00022 0.00073 -0.00043 0.00031 2.13550 A26 2.11307 -0.00021 -0.00078 0.00044 -0.00033 2.11274 A27 2.03488 0.00000 0.00005 -0.00003 0.00003 2.03492 D1 -3.10881 0.00002 0.00130 0.00004 0.00134 -3.10747 D2 -0.00349 0.00007 0.00079 0.00026 0.00105 -0.00244 D3 0.03109 0.00005 0.00163 -0.00008 0.00155 0.03264 D4 3.13642 0.00010 0.00112 0.00014 0.00126 3.13768 D5 -2.28617 -0.00008 -0.00245 -0.00895 -0.01139 -2.29756 D6 -0.12914 -0.00005 -0.00199 -0.00844 -0.01043 -0.13957 D7 1.91786 0.00000 -0.00255 -0.00743 -0.00999 1.90788 D8 0.89026 -0.00013 -0.00197 -0.00915 -0.01113 0.87913 D9 3.04729 -0.00010 -0.00151 -0.00865 -0.01016 3.03712 D10 -1.18890 -0.00005 -0.00208 -0.00764 -0.00972 -1.19862 D11 1.41942 0.00033 -0.01223 0.00172 -0.01048 1.40894 D12 -2.75070 0.00018 -0.01506 0.00302 -0.01203 -2.76273 D13 -0.72895 -0.00055 -0.01447 0.00532 -0.00917 -0.73812 D14 1.83181 -0.00036 -0.01038 -0.01026 -0.02066 1.81115 D15 -0.74657 0.00040 -0.01272 0.00039 -0.01231 -0.75888 D16 1.36650 0.00025 -0.01556 0.00169 -0.01386 1.35264 D17 -2.89493 -0.00048 -0.01497 0.00398 -0.01100 -2.90593 D18 -0.33417 -0.00028 -0.01087 -0.01159 -0.02249 -0.35666 D19 -2.78347 0.00039 -0.01295 0.00144 -0.01148 -2.79495 D20 -0.67040 0.00024 -0.01579 0.00274 -0.01303 -0.68344 D21 1.35135 -0.00049 -0.01520 0.00504 -0.01018 1.34117 D22 -2.37108 -0.00029 -0.01110 -0.01054 -0.02167 -2.39274 D23 -0.73207 0.00047 -0.00179 0.03937 0.03759 -0.69448 D24 -2.84522 0.00037 -0.00012 0.03730 0.03720 -2.80802 D25 0.01178 0.00030 -0.00528 -0.00224 -0.00756 0.00421 D26 -3.14012 0.00059 -0.00155 -0.00362 -0.00522 3.13785 D27 0.57519 -0.00010 -0.00673 0.00804 0.00135 0.57655 D28 -2.57670 0.00019 -0.00300 0.00665 0.00370 -2.57300 D29 -3.13555 -0.00059 -0.00443 0.00106 -0.00337 -3.13891 D30 -0.00425 -0.00030 -0.00070 -0.00033 -0.00102 -0.00527 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.062312 0.001800 NO RMS Displacement 0.014952 0.001200 NO Predicted change in Energy=-3.861539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831766 1.311981 -4.186018 2 1 0 -2.762185 1.532074 -4.673793 3 1 0 -1.094732 0.796007 -4.773618 4 6 0 -1.606066 1.657489 -2.935524 5 6 0 -0.314835 1.425530 -2.186301 6 1 0 -2.369500 2.177090 -2.380950 7 6 0 -0.510949 0.789988 -0.782272 8 1 0 0.357713 0.810150 -2.770503 9 1 0 0.162699 2.392325 -2.044206 10 6 0 -0.716946 -0.717589 -0.778401 11 1 0 0.365585 1.010325 -0.184677 12 1 0 -1.358644 1.267292 -0.290291 13 1 0 -0.217934 -1.243834 0.021929 14 6 0 -1.432086 -1.407263 -1.642842 15 1 0 -1.948152 -0.943764 -2.458924 16 1 0 -1.518699 -2.474548 -1.563432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074580 1.825420 0.000000 4 C 1.316834 2.091391 2.093371 0.000000 5 C 2.512536 3.491201 2.774662 1.510767 0.000000 6 H 2.072641 2.413996 3.042579 1.077204 2.196447 7 C 3.688160 4.556610 4.033817 2.566775 1.553600 8 H 2.655058 3.725245 2.474321 2.145144 1.082731 9 H 3.119678 4.026127 3.402800 2.112572 1.087622 10 C 4.119931 4.941464 4.288992 3.329371 2.595542 11 H 4.574939 5.496119 4.820460 3.445777 2.154498 12 H 3.924605 4.610328 4.515748 2.685279 2.170122 13 H 5.181068 6.019027 5.284600 4.369338 3.465715 14 C 3.744566 4.426683 3.843170 3.330765 3.093269 15 H 2.843375 3.420244 3.018764 2.666587 2.890606 16 H 4.616684 5.222416 4.602344 4.354767 4.128906 6 7 8 9 10 6 H 0.000000 7 C 2.816742 0.000000 8 H 3.075381 2.169803 0.000000 9 H 2.563544 2.147967 1.751803 0.000000 10 C 3.698414 1.521591 2.730815 3.470966 0.000000 11 H 3.696707 1.083503 2.593574 2.325711 2.123692 12 H 2.494076 1.090161 3.050625 2.580000 2.142377 13 H 4.701679 2.206588 3.513958 4.199458 1.080034 14 C 3.777715 2.533177 3.064624 4.140205 1.316941 15 H 3.150134 2.807599 2.913814 3.969530 2.095515 16 H 4.798951 3.504707 3.970791 5.171527 2.084702 11 12 13 14 15 11 H 0.000000 12 H 1.746468 0.000000 13 H 2.337609 2.775690 0.000000 14 C 3.347028 2.998004 2.066963 0.000000 15 H 3.787353 3.152658 3.039462 1.071049 0.000000 16 H 4.194738 3.955739 2.391655 1.073735 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247660 0.745218 0.096891 2 1 0 -2.956920 1.254690 -0.527155 3 1 0 -2.215753 1.046245 1.127953 4 6 0 -1.460708 -0.198736 -0.376087 5 6 0 -0.466568 -0.993917 0.437418 6 1 0 -1.525698 -0.474488 -1.415368 7 6 0 0.945717 -1.075170 -0.204861 8 1 0 -0.385299 -0.589388 1.438446 9 1 0 -0.846536 -2.009472 0.522238 10 6 0 1.827513 0.144922 0.016615 11 1 0 1.456562 -1.937453 0.206822 12 1 0 0.840655 -1.249927 -1.275783 13 1 0 2.867040 -0.073335 0.212118 14 6 0 1.437188 1.402367 -0.011854 15 1 0 0.420422 1.682843 -0.198042 16 1 0 2.132642 2.202179 0.160045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6485108 2.4101219 1.8412847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3629462561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687016451 A.U. after 10 cycles Convg = 0.5537D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057718 0.000085409 -0.000075446 2 1 -0.000050849 0.000013640 -0.000072367 3 1 0.000022282 -0.000027383 0.000039948 4 6 0.000140045 0.000067366 0.000001760 5 6 -0.000570661 0.000310188 0.001171428 6 1 -0.000153003 -0.000142139 0.000031623 7 6 -0.002173458 -0.001332286 -0.000615528 8 1 0.000027472 -0.000115047 -0.000290481 9 1 0.000074651 0.000117583 -0.000000781 10 6 0.001455443 -0.000456987 0.000466376 11 1 0.000041827 0.000582636 0.000387916 12 1 0.002528490 -0.000080550 -0.000105102 13 1 -0.001988125 0.001478639 -0.001358006 14 6 0.000806772 -0.000200687 -0.000085097 15 1 0.000072446 -0.000185320 0.000153649 16 1 -0.000291051 -0.000115063 0.000350107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528490 RMS 0.000754128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001981721 RMS 0.000499954 Search for a local minimum. Step number 28 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 DE= -8.77D-05 DEPred=-3.86D-05 R= 2.27D+00 SS= 1.41D+00 RLast= 8.51D-02 DXNew= 3.8939D+00 2.5532D-01 Trust test= 2.27D+00 RLast= 8.51D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00000 0.00482 0.00775 0.01757 0.02522 Eigenvalues --- 0.03136 0.03195 0.03243 0.03872 0.04010 Eigenvalues --- 0.04731 0.05183 0.06942 0.07844 0.09408 Eigenvalues --- 0.12256 0.13579 0.14112 0.14146 0.15989 Eigenvalues --- 0.16001 0.16034 0.16104 0.16650 0.19524 Eigenvalues --- 0.21875 0.24769 0.28939 0.31512 0.32658 Eigenvalues --- 0.35134 0.35443 0.36161 0.36532 0.36684 Eigenvalues --- 0.36811 0.36821 0.39006 0.45086 0.62899 Eigenvalues --- 0.69671 3.75139 Eigenvalue 1 is 1.97D-06 Eigenvector: D23 D24 D18 D22 D14 1 0.44856 0.44467 -0.26393 -0.25427 -0.24225 A22 A23 A20 A16 D16 1 -0.21532 0.19993 -0.17251 0.16149 -0.15804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.37675516D-04. Matrix for removal 1 Erem= -231.686865987368 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.02953766D-03 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.10475816 RMS(Int)= 0.03459560 Iteration 2 RMS(Cart)= 0.08137996 RMS(Int)= 0.00861123 Iteration 3 RMS(Cart)= 0.00857032 RMS(Int)= 0.00725763 Iteration 4 RMS(Cart)= 0.00013932 RMS(Int)= 0.00725743 Iteration 5 RMS(Cart)= 0.00000377 RMS(Int)= 0.00725743 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00725743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02831 0.00008 0.00000 0.00009 0.00009 2.02839 R2 2.03066 0.00001 0.00000 0.00117 0.00117 2.03183 R3 2.48846 0.00008 0.00000 -0.00067 -0.00067 2.48778 R4 2.85494 0.00002 0.00000 -0.00525 -0.00525 2.84968 R5 2.03562 0.00006 0.00000 0.00190 0.00190 2.03752 R6 2.93588 -0.00066 0.00000 -0.03718 -0.03718 2.89870 R7 2.04606 0.00024 0.00000 0.00105 0.00105 2.04712 R8 2.05531 0.00014 0.00000 0.00747 0.00747 2.06278 R9 2.87539 0.00018 0.00000 0.01066 0.01058 2.88597 R10 2.04752 0.00037 0.00000 0.00121 0.00121 2.04873 R11 2.06011 -0.00198 0.00000 0.00867 0.01724 2.07734 R12 4.16985 -0.00076 0.00000 -0.05051 -0.05928 4.11056 R13 4.04851 -0.00011 0.00000 0.01806 0.01567 4.06417 R14 2.04097 -0.00194 0.00000 -0.00178 0.01195 2.05292 R15 2.48866 -0.00033 0.00000 -0.00101 -0.00101 2.48765 R16 2.02399 -0.00023 0.00000 0.00122 0.00122 2.02521 R17 2.02906 0.00016 0.00000 0.00089 0.00089 2.02995 A1 2.03143 0.00000 0.00000 0.00069 0.00069 2.03212 A2 2.12507 0.00008 0.00000 -0.00083 -0.00083 2.12424 A3 2.12668 -0.00009 0.00000 0.00014 0.00014 2.12682 A4 2.18602 -0.00017 0.00000 -0.00057 -0.00057 2.18545 A5 2.08746 0.00001 0.00000 0.00185 0.00185 2.08931 A6 2.00918 0.00016 0.00000 -0.00125 -0.00125 2.00793 A7 1.98570 0.00022 0.00000 0.00112 0.00110 1.98680 A8 1.92899 -0.00026 0.00000 0.01358 0.01358 1.94256 A9 1.87924 0.00000 0.00000 -0.00113 -0.00114 1.87809 A10 1.91084 0.00015 0.00000 -0.00301 -0.00306 1.90777 A11 1.87652 -0.00014 0.00000 -0.01093 -0.01095 1.86557 A12 1.87862 0.00003 0.00000 -0.00041 -0.00046 1.87816 A13 2.00942 0.00063 0.00000 0.01275 0.03181 2.04123 A14 1.88929 -0.00002 0.00000 0.01406 0.00419 1.89347 A15 1.90381 -0.00050 0.00000 -0.02540 -0.02040 1.88341 A16 2.33181 0.00082 0.00000 0.15810 0.15257 2.48438 A17 1.88557 -0.00045 0.00000 -0.02896 -0.04130 1.84427 A18 1.86619 -0.00063 0.00000 0.02775 0.03170 1.89789 A19 1.44950 0.00022 0.00000 0.00919 0.01614 1.46564 A20 1.92019 -0.00008 0.00000 -0.16000 -0.16152 1.75867 A21 2.20274 0.00041 0.00000 0.02110 0.03065 2.23339 A22 2.00533 -0.00046 0.00000 -0.21206 -0.21280 1.79253 A23 2.06246 0.00106 0.00000 0.19234 0.20484 2.26730 A24 2.07389 -0.00088 0.00000 0.02493 0.02800 2.10189 A25 2.13550 0.00021 0.00000 0.00441 0.00431 2.13981 A26 2.11274 -0.00022 0.00000 -0.00483 -0.00493 2.10781 A27 2.03492 0.00001 0.00000 0.00059 0.00049 2.03541 D1 -3.10747 0.00000 0.00000 0.01448 0.01448 -3.09299 D2 -0.00244 0.00003 0.00000 0.01553 0.01553 0.01309 D3 0.03264 0.00001 0.00000 0.01721 0.01721 0.04985 D4 3.13768 0.00004 0.00000 0.01826 0.01826 -3.12724 D5 -2.29756 -0.00014 0.00000 -0.11036 -0.11038 -2.40794 D6 -0.13957 0.00002 0.00000 -0.10294 -0.10293 -0.24250 D7 1.90788 -0.00010 0.00000 -0.09660 -0.09660 1.81128 D8 0.87913 -0.00016 0.00000 -0.11142 -0.11144 0.76769 D9 3.03712 0.00000 0.00000 -0.10401 -0.10399 2.93313 D10 -1.19862 -0.00012 0.00000 -0.09767 -0.09766 -1.29628 D11 1.40894 0.00051 0.00000 -0.09506 -0.08361 1.32532 D12 -2.76273 0.00033 0.00000 -0.11344 -0.11281 -2.87554 D13 -0.73812 -0.00070 0.00000 -0.08647 -0.08401 -0.82213 D14 1.81115 -0.00035 0.00000 -0.21462 -0.22920 1.58195 D15 -0.75888 0.00058 0.00000 -0.11137 -0.09990 -0.85878 D16 1.35264 0.00040 0.00000 -0.12975 -0.12910 1.22355 D17 -2.90593 -0.00063 0.00000 -0.10278 -0.10029 -3.00623 D18 -0.35666 -0.00028 0.00000 -0.23093 -0.24548 -0.60215 D19 -2.79495 0.00055 0.00000 -0.10322 -0.09177 -2.88673 D20 -0.68344 0.00037 0.00000 -0.12160 -0.12097 -0.80440 D21 1.34117 -0.00066 0.00000 -0.09463 -0.09217 1.24901 D22 -2.39274 -0.00031 0.00000 -0.22278 -0.23736 -2.63010 D23 -0.69448 0.00052 0.00000 0.42212 0.40009 -0.29438 D24 -2.80802 0.00046 0.00000 0.41710 0.40518 -2.40283 D25 0.00421 0.00045 0.00000 -0.08346 -0.08244 -0.07823 D26 3.13785 0.00070 0.00000 -0.05544 -0.05443 3.08342 D27 0.57655 0.00010 0.00000 0.01298 -0.00236 0.57418 D28 -2.57300 0.00035 0.00000 0.04100 0.02565 -2.54735 D29 -3.13891 -0.00056 0.00000 -0.04564 -0.03131 3.11296 D30 -0.00527 -0.00031 0.00000 -0.01763 -0.00330 -0.00858 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.703302 0.001800 NO RMS Displacement 0.164277 0.001200 NO Predicted change in Energy=-7.204813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880746 1.386352 -4.183329 2 1 0 -2.823417 1.626993 -4.636769 3 1 0 -1.147006 0.925810 -4.820180 4 6 0 -1.638077 1.640917 -2.914699 5 6 0 -0.326655 1.391837 -2.213157 6 1 0 -2.403905 2.091813 -2.304181 7 6 0 -0.478659 0.792506 -0.809369 8 1 0 0.322027 0.757543 -2.805098 9 1 0 0.172425 2.355334 -2.094288 10 6 0 -0.832073 -0.690804 -0.724505 11 1 0 0.464801 0.899125 -0.286032 12 1 0 -1.245875 1.371441 -0.275855 13 1 0 -0.590105 -1.103588 0.250807 14 6 0 -1.318891 -1.462851 -1.673125 15 1 0 -1.593506 -1.087780 -2.638751 16 1 0 -1.476837 -2.511395 -1.501293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.075199 1.826376 0.000000 4 C 1.316478 2.090634 2.093654 0.000000 5 C 2.509344 3.487550 2.772494 1.507988 0.000000 6 H 2.074264 2.415164 3.044604 1.078208 2.193904 7 C 3.701636 4.565440 4.068299 2.548816 1.533925 8 H 2.673412 3.742296 2.499385 2.152759 1.083287 9 H 3.085212 3.996218 3.348869 2.112199 1.091576 10 C 4.168664 4.964216 4.414428 3.299017 2.609392 11 H 4.574704 5.501916 4.812186 3.447063 2.140790 12 H 3.958742 4.644514 4.567193 2.681406 2.144416 13 H 5.246630 6.027615 5.490309 4.318678 3.516770 14 C 3.838589 4.538052 3.954643 3.358089 3.070083 15 H 2.930795 3.588139 3.002088 2.742977 2.816832 16 H 4.748568 5.363836 4.789381 4.389238 4.130967 6 7 8 9 10 6 H 0.000000 7 C 2.762106 0.000000 8 H 3.076020 2.150641 0.000000 9 H 2.598264 2.125408 1.755154 0.000000 10 C 3.564967 1.527191 2.785413 3.487733 0.000000 11 H 3.704714 1.084144 2.527079 2.340047 2.098098 12 H 2.444192 1.099283 3.038463 2.507253 2.150668 13 H 4.475312 2.175217 3.692472 4.247948 1.086357 14 C 3.769765 2.557089 2.983979 4.120672 1.316407 15 H 3.298257 2.850439 2.664987 3.907683 2.098025 16 H 4.763781 3.520068 3.952439 5.172693 2.081747 11 12 13 14 15 11 H 0.000000 12 H 1.774711 0.000000 13 H 2.326346 2.614035 0.000000 14 C 3.268718 3.160840 2.088471 0.000000 15 H 3.704013 3.428104 3.058857 1.071693 0.000000 16 H 4.108341 4.078168 2.416209 1.074205 1.825953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294870 0.725389 0.031054 2 1 0 -2.992146 1.199469 -0.633172 3 1 0 -2.329554 1.033284 1.060642 4 6 0 -1.442468 -0.183319 -0.394124 5 6 0 -0.472134 -0.940591 0.477093 6 1 0 -1.428696 -0.456560 -1.437044 7 6 0 0.924426 -1.093805 -0.138596 8 1 0 -0.384002 -0.485085 1.456000 9 1 0 -0.869686 -1.947660 0.616028 10 6 0 1.829304 0.136249 -0.116815 11 1 0 1.459632 -1.860770 0.409753 12 1 0 0.800553 -1.425140 -1.179410 13 1 0 2.873422 -0.134001 -0.247021 14 6 0 1.485178 1.391319 0.081445 15 1 0 0.464566 1.700213 0.188499 16 1 0 2.229298 2.164800 0.125380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7431512 2.3566258 1.8267314 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1757517047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687384421 A.U. after 13 cycles Convg = 0.5509D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368660 -0.000511778 -0.000236909 2 1 -0.000080165 -0.000606430 -0.000021256 3 1 0.000031869 0.000841380 -0.000065346 4 6 -0.001340815 -0.000570466 -0.000361221 5 6 0.003416175 0.002096114 -0.001834339 6 1 0.000555797 0.000357813 -0.000942675 7 6 -0.010548245 -0.005102566 0.004036425 8 1 -0.000567761 0.000722454 -0.002315156 9 1 -0.000509816 -0.002042637 -0.001306232 10 6 0.005775668 0.005116149 0.004835478 11 1 -0.000966235 0.004602369 0.002250073 12 1 0.008437333 -0.004260796 0.000943314 13 1 -0.004033812 -0.001693009 -0.007103311 14 6 -0.000315277 0.000539192 0.002138408 15 1 0.001889508 0.000039800 -0.000048487 16 1 -0.001375562 0.000472411 0.000031235 ------------------------------------------------------------------- Cartesian Forces: Max 0.010548245 RMS 0.003132696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006706765 RMS 0.002113211 Search for a local minimum. Step number 29 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -3.68D-04 DEPred=-7.20D-04 R= 5.11D-01 SS= 1.41D+00 RLast= 9.03D-01 DXNew= 3.8939D+00 2.7078D+00 Trust test= 5.11D-01 RLast= 9.03D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00668 0.00769 0.01755 0.02115 Eigenvalues --- 0.03122 0.03136 0.03196 0.03369 0.03860 Eigenvalues --- 0.04734 0.04981 0.06494 0.07009 0.09102 Eigenvalues --- 0.12320 0.13311 0.14287 0.14668 0.15903 Eigenvalues --- 0.16001 0.16030 0.16087 0.16666 0.19410 Eigenvalues --- 0.21799 0.24363 0.30617 0.32057 0.33026 Eigenvalues --- 0.35104 0.35382 0.36061 0.36482 0.36692 Eigenvalues --- 0.36774 0.36812 0.38498 0.40958 0.62896 Eigenvalues --- 0.68544 3.78132 RFO step: Lambda=-8.42564763D-04 EMin= 1.15131682D-03 Quartic linear search produced a step of -0.26845. Iteration 1 RMS(Cart)= 0.06157914 RMS(Int)= 0.00235031 Iteration 2 RMS(Cart)= 0.00179805 RMS(Int)= 0.00195039 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00195039 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00195039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00006 -0.00002 -0.00012 -0.00014 2.02825 R2 2.03183 -0.00030 -0.00031 -0.00013 -0.00044 2.03139 R3 2.48778 0.00044 0.00018 -0.00011 0.00007 2.48785 R4 2.84968 0.00172 0.00141 0.00117 0.00258 2.85226 R5 2.03752 -0.00078 -0.00051 -0.00027 -0.00078 2.03674 R6 2.89870 0.00671 0.00998 -0.00082 0.00916 2.90786 R7 2.04712 0.00050 -0.00028 0.00103 0.00074 2.04786 R8 2.06278 -0.00218 -0.00201 -0.00033 -0.00234 2.06044 R9 2.88597 -0.00380 -0.00284 -0.00132 -0.00420 2.88178 R10 2.04873 0.00070 -0.00033 0.00125 0.00092 2.04966 R11 2.07734 -0.00473 -0.00463 -0.00221 -0.00902 2.06832 R12 4.11056 0.00086 0.01591 0.00101 0.01930 4.12986 R13 4.06417 -0.00363 -0.00421 0.00109 -0.00258 4.06160 R14 2.05292 -0.00556 -0.00321 -0.00087 -0.00770 2.04521 R15 2.48765 -0.00222 0.00027 -0.00011 0.00016 2.48781 R16 2.02521 -0.00043 -0.00033 -0.00049 -0.00081 2.02439 R17 2.02995 -0.00025 -0.00024 -0.00021 -0.00045 2.02950 A1 2.03212 -0.00019 -0.00019 -0.00043 -0.00062 2.03150 A2 2.12424 0.00025 0.00022 0.00047 0.00069 2.12494 A3 2.12682 -0.00006 -0.00004 -0.00004 -0.00008 2.12675 A4 2.18545 -0.00004 0.00015 0.00005 0.00020 2.18565 A5 2.08931 -0.00039 -0.00050 -0.00090 -0.00140 2.08791 A6 2.00793 0.00043 0.00034 0.00077 0.00110 2.00904 A7 1.98680 -0.00084 -0.00030 0.00122 0.00093 1.98773 A8 1.94256 -0.00160 -0.00364 -0.00410 -0.00775 1.93481 A9 1.87809 0.00040 0.00031 -0.00078 -0.00048 1.87761 A10 1.90777 0.00201 0.00082 0.00696 0.00780 1.91557 A11 1.86557 0.00080 0.00294 0.00083 0.00377 1.86934 A12 1.87816 -0.00072 0.00012 -0.00447 -0.00437 1.87379 A13 2.04123 -0.00246 -0.00854 -0.00108 -0.01445 2.02678 A14 1.89347 0.00086 -0.00112 0.00793 0.00960 1.90307 A15 1.88341 0.00414 0.00548 0.00084 0.00481 1.88822 A16 2.48438 -0.00438 -0.04096 0.01858 -0.02098 2.46340 A17 1.84427 -0.00001 0.01109 -0.00189 0.01235 1.85662 A18 1.89789 -0.00541 -0.00851 -0.00952 -0.01901 1.87887 A19 1.46564 0.00294 -0.00433 0.02228 0.01653 1.48217 A20 1.75867 -0.00034 0.04336 -0.03753 0.00614 1.76481 A21 2.23339 -0.00343 -0.00823 0.00111 -0.00970 2.22369 A22 1.79253 0.00250 0.05713 -0.03918 0.01820 1.81073 A23 2.26730 0.00031 -0.05499 0.04945 -0.00848 2.25882 A24 2.10189 -0.00280 -0.00752 -0.00357 -0.01180 2.09009 A25 2.13981 -0.00100 -0.00116 0.00409 0.00293 2.14273 A26 2.10781 0.00090 0.00132 -0.00351 -0.00219 2.10562 A27 2.03541 0.00010 -0.00013 -0.00045 -0.00058 2.03482 D1 -3.09299 -0.00051 -0.00389 0.00045 -0.00344 -3.09643 D2 0.01309 -0.00047 -0.00417 -0.00252 -0.00669 0.00641 D3 0.04985 -0.00070 -0.00462 -0.00049 -0.00511 0.04474 D4 -3.12724 -0.00066 -0.00490 -0.00346 -0.00836 -3.13561 D5 -2.40794 0.00009 0.02963 -0.05409 -0.02446 -2.43240 D6 -0.24250 0.00086 0.02763 -0.04712 -0.01951 -0.26201 D7 1.81128 -0.00067 0.02593 -0.05532 -0.02939 1.78189 D8 0.76769 0.00007 0.02992 -0.05122 -0.02129 0.74640 D9 2.93313 0.00083 0.02792 -0.04425 -0.01635 2.91679 D10 -1.29628 -0.00069 0.02622 -0.05245 -0.02622 -1.32250 D11 1.32532 0.00187 0.02245 -0.10255 -0.08331 1.24201 D12 -2.87554 0.00087 0.03028 -0.09962 -0.06957 -2.94511 D13 -0.82213 -0.00281 0.02255 -0.10616 -0.08430 -0.90643 D14 1.58195 -0.00258 0.06153 -0.16313 -0.09747 1.48448 D15 -0.85878 0.00302 0.02682 -0.10351 -0.07990 -0.93868 D16 1.22355 0.00202 0.03466 -0.10058 -0.06616 1.15738 D17 -3.00623 -0.00166 0.02692 -0.10713 -0.08089 -3.08712 D18 -0.60215 -0.00143 0.06590 -0.16410 -0.09406 -0.69621 D19 -2.88673 0.00240 0.02464 -0.10225 -0.08083 -2.96755 D20 -0.80440 0.00140 0.03247 -0.09933 -0.06709 -0.87149 D21 1.24901 -0.00227 0.02474 -0.10587 -0.08182 1.16719 D22 -2.63010 -0.00204 0.06372 -0.16284 -0.09499 -2.72508 D23 -0.29438 0.00034 -0.10740 0.09847 -0.00292 -0.29730 D24 -2.40283 0.00080 -0.10877 0.09038 -0.01540 -2.41824 D25 -0.07823 0.00260 0.02213 -0.00021 0.02175 -0.05648 D26 3.08342 0.00240 0.01461 -0.00779 0.00665 3.09007 D27 0.57418 -0.00014 0.00063 0.00795 0.01268 0.58686 D28 -2.54735 -0.00034 -0.00689 0.00037 -0.00242 -2.54977 D29 3.11296 0.00054 0.00841 0.00904 0.01353 3.12649 D30 -0.00858 0.00034 0.00089 0.00146 -0.00157 -0.01015 Item Value Threshold Converged? Maximum Force 0.006707 0.000450 NO RMS Force 0.002113 0.000300 NO Maximum Displacement 0.216647 0.001800 NO RMS Displacement 0.061455 0.001200 NO Predicted change in Energy=-4.896411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863528 1.342671 -4.183479 2 1 0 -2.817676 1.529955 -4.637914 3 1 0 -1.097735 0.946902 -4.825722 4 6 0 -1.643941 1.585387 -2.908300 5 6 0 -0.322058 1.404387 -2.202599 6 1 0 -2.439523 1.977169 -2.295766 7 6 0 -0.445615 0.797030 -0.794170 8 1 0 0.356066 0.807177 -2.800808 9 1 0 0.127893 2.390930 -2.088074 10 6 0 -0.832730 -0.676589 -0.729938 11 1 0 0.508557 0.884991 -0.285993 12 1 0 -1.176898 1.385553 -0.231307 13 1 0 -0.587959 -1.133523 0.220130 14 6 0 -1.366920 -1.405608 -1.687187 15 1 0 -1.640347 -1.000585 -2.640496 16 1 0 -1.554082 -2.452593 -1.538200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073305 0.000000 3 H 1.074964 1.825766 0.000000 4 C 1.316515 2.091003 2.093445 0.000000 5 C 2.510741 3.489217 2.773398 1.509353 0.000000 6 H 2.073118 2.414261 3.043438 1.077795 2.195544 7 C 3.714245 4.575830 4.086702 2.554806 1.538773 8 H 2.669294 3.737647 2.496665 2.148765 1.083682 9 H 3.074952 3.989905 3.328978 2.112123 1.090339 10 C 4.131210 4.907251 4.413773 3.243432 2.599996 11 H 4.585484 5.515345 4.815926 3.464144 2.152458 12 H 4.011603 4.704380 4.615986 2.724766 2.148744 13 H 5.210603 5.972131 5.481666 4.277224 3.518709 14 C 3.745815 4.407835 3.931559 3.242516 3.041950 15 H 2.814507 3.432115 2.976968 2.599804 2.777324 16 H 4.636517 5.202460 4.751065 4.265036 4.103122 6 7 8 9 10 6 H 0.000000 7 C 2.761012 0.000000 8 H 3.072338 2.160877 0.000000 9 H 2.608824 2.131576 1.751664 0.000000 10 C 3.475058 1.524971 2.811280 3.489556 0.000000 11 H 3.731383 1.084632 2.520636 2.379129 2.105866 12 H 2.491229 1.094508 3.047430 2.482105 2.149305 13 H 4.408450 2.185430 3.712622 4.273408 1.082281 14 C 3.600559 2.549097 3.017490 4.099863 1.316493 15 H 3.102344 2.840374 2.698030 3.864481 2.099393 16 H 4.580470 3.513166 3.983584 5.156658 2.080343 11 12 13 14 15 11 H 0.000000 12 H 1.759066 0.000000 13 H 2.352213 2.626098 0.000000 14 C 3.275302 3.153771 2.078141 0.000000 15 H 3.703630 3.422372 3.050963 1.071263 0.000000 16 H 4.118492 4.072052 2.401055 1.073967 1.825056 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287477 0.681891 0.049431 2 1 0 -2.962443 1.199601 -0.605077 3 1 0 -2.378358 0.898719 1.098371 4 6 0 -1.397025 -0.172708 -0.408792 5 6 0 -0.449688 -0.983099 0.442070 6 1 0 -1.333373 -0.359046 -1.468446 7 6 0 0.972341 -1.088620 -0.136308 8 1 0 -0.406386 -0.591236 1.451493 9 1 0 -0.847016 -1.996618 0.503298 10 6 0 1.811178 0.184166 -0.092675 11 1 0 1.525354 -1.838523 0.418894 12 1 0 0.895041 -1.432718 -1.172440 13 1 0 2.871530 -0.008743 -0.191533 14 6 0 1.385330 1.416888 0.086781 15 1 0 0.346930 1.664282 0.176928 16 1 0 2.080770 2.233175 0.145468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6877196 2.4277312 1.8589272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9245188964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687890479 A.U. after 11 cycles Convg = 0.3863D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083229 0.000033528 -0.000331700 2 1 -0.000052218 -0.000286685 0.000003169 3 1 0.000037271 0.000343142 -0.000074737 4 6 -0.001457680 0.000996644 0.000285437 5 6 0.003034561 0.002095214 -0.000957154 6 1 0.000229200 0.000163465 -0.000567694 7 6 -0.007813810 -0.004979121 0.001586438 8 1 -0.000668974 -0.000165075 -0.001007801 9 1 -0.000059586 -0.001306050 -0.000583187 10 6 0.004318966 0.003971528 0.002389369 11 1 0.000044699 0.003613110 0.000360422 12 1 0.004569473 -0.003019479 0.000619566 13 1 -0.002962246 -0.000446414 -0.003831522 14 6 0.000724945 -0.000856819 0.001106552 15 1 0.001394796 -0.000353949 0.000766796 16 1 -0.001422626 0.000196959 0.000236047 ------------------------------------------------------------------- Cartesian Forces: Max 0.007813810 RMS 0.002164903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003922797 RMS 0.001287923 Search for a local minimum. Step number 30 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -5.06D-04 DEPred=-4.90D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 4.5540D+00 8.9421D-01 Trust test= 1.03D+00 RLast= 2.98D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00764 0.01064 0.01751 0.02162 Eigenvalues --- 0.03117 0.03182 0.03217 0.03368 0.03851 Eigenvalues --- 0.04744 0.05007 0.06454 0.07041 0.09252 Eigenvalues --- 0.12303 0.13263 0.13999 0.14785 0.15927 Eigenvalues --- 0.16001 0.16028 0.16071 0.16649 0.19930 Eigenvalues --- 0.21668 0.23523 0.26413 0.32021 0.32199 Eigenvalues --- 0.35122 0.35159 0.35988 0.36424 0.36691 Eigenvalues --- 0.36772 0.36812 0.38372 0.39951 0.62894 Eigenvalues --- 0.68449 3.61905 RFO step: Lambda=-2.80605758D-04 EMin= 9.06393807D-04 Quartic linear search produced a step of -0.00070. Iteration 1 RMS(Cart)= 0.03493620 RMS(Int)= 0.00121191 Iteration 2 RMS(Cart)= 0.00237701 RMS(Int)= 0.00029979 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00029978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 0.00000 0.00000 -0.00008 -0.00008 2.02817 R2 2.03139 -0.00006 0.00000 0.00039 0.00039 2.03178 R3 2.48785 0.00036 0.00000 -0.00014 -0.00014 2.48771 R4 2.85226 0.00149 0.00000 0.00005 0.00005 2.85231 R5 2.03674 -0.00043 0.00000 0.00006 0.00006 2.03680 R6 2.90786 0.00379 -0.00001 -0.00890 -0.00891 2.89895 R7 2.04786 0.00023 0.00000 0.00068 0.00068 2.04854 R8 2.06044 -0.00127 0.00000 0.00048 0.00048 2.06092 R9 2.88178 -0.00166 0.00000 -0.00333 -0.00327 2.87851 R10 2.04966 0.00050 0.00000 0.00188 0.00188 2.05154 R11 2.06832 -0.00293 0.00001 -0.00284 -0.00233 2.06599 R12 4.12986 0.00063 -0.00001 -0.01000 -0.01036 4.11951 R13 4.06160 -0.00221 0.00000 -0.00579 -0.00600 4.05560 R14 2.04521 -0.00392 0.00001 -0.00577 -0.00526 2.03996 R15 2.48781 -0.00126 0.00000 -0.00025 -0.00025 2.48756 R16 2.02439 -0.00117 0.00000 0.00053 0.00053 2.02493 R17 2.02950 0.00009 0.00000 0.00051 0.00051 2.03001 A1 2.03150 -0.00007 0.00000 -0.00008 -0.00008 2.03143 A2 2.12494 0.00007 0.00000 -0.00017 -0.00017 2.12476 A3 2.12675 0.00000 0.00000 0.00025 0.00025 2.12700 A4 2.18565 -0.00039 0.00000 -0.00287 -0.00288 2.18277 A5 2.08791 -0.00012 0.00000 0.00098 0.00098 2.08889 A6 2.00904 0.00051 0.00000 0.00210 0.00209 2.01113 A7 1.98773 0.00076 0.00000 -0.00456 -0.00456 1.98317 A8 1.93481 -0.00072 0.00001 0.00244 0.00244 1.93724 A9 1.87761 -0.00048 0.00000 0.00372 0.00372 1.88132 A10 1.91557 0.00047 -0.00001 -0.00094 -0.00095 1.91462 A11 1.86934 -0.00004 0.00000 -0.00024 -0.00024 1.86910 A12 1.87379 -0.00004 0.00000 -0.00017 -0.00018 1.87362 A13 2.02678 0.00128 0.00001 -0.00143 -0.00050 2.02629 A14 1.90307 -0.00111 -0.00001 0.00219 0.00174 1.90481 A15 1.88822 0.00140 0.00000 0.00018 0.00037 1.88859 A16 2.46340 0.00010 0.00001 0.01532 0.01468 2.47808 A17 1.85662 -0.00042 -0.00001 0.00145 0.00102 1.85764 A18 1.87887 -0.00255 0.00001 -0.00193 -0.00175 1.87712 A19 1.48217 0.00204 -0.00001 0.02166 0.02175 1.50392 A20 1.76481 -0.00102 0.00000 -0.03278 -0.03282 1.73199 A21 2.22369 -0.00091 0.00001 0.00019 0.00072 2.22441 A22 1.81073 0.00096 -0.00001 -0.03526 -0.03536 1.77536 A23 2.25882 0.00145 0.00001 0.04058 0.04108 2.29990 A24 2.09009 -0.00291 0.00001 0.00150 0.00153 2.09162 A25 2.14273 -0.00067 0.00000 -0.00126 -0.00129 2.14145 A26 2.10562 0.00063 0.00000 0.00240 0.00237 2.10799 A27 2.03482 0.00004 0.00000 -0.00119 -0.00122 2.03361 D1 -3.09643 -0.00019 0.00000 -0.00253 -0.00252 -3.09896 D2 0.00641 -0.00030 0.00000 0.00455 0.00456 0.01096 D3 0.04474 -0.00024 0.00000 0.00001 0.00001 0.04475 D4 -3.13561 -0.00036 0.00001 0.00709 0.00709 -3.12851 D5 -2.43240 -0.00031 0.00002 -0.01241 -0.01239 -2.44479 D6 -0.26201 0.00033 0.00001 -0.01521 -0.01520 -0.27721 D7 1.78189 -0.00040 0.00002 -0.01188 -0.01186 1.77004 D8 0.74640 -0.00020 0.00001 -0.01919 -0.01918 0.72722 D9 2.91679 0.00045 0.00001 -0.02199 -0.02199 2.89480 D10 -1.32250 -0.00028 0.00002 -0.01866 -0.01864 -1.34114 D11 1.24201 0.00206 0.00006 -0.01647 -0.01610 1.22591 D12 -2.94511 0.00154 0.00005 -0.01387 -0.01377 -2.95888 D13 -0.90643 -0.00133 0.00006 -0.01488 -0.01470 -0.92113 D14 1.48448 -0.00057 0.00007 -0.06583 -0.06625 1.41823 D15 -0.93868 0.00207 0.00006 -0.01555 -0.01518 -0.95386 D16 1.15738 0.00154 0.00005 -0.01295 -0.01285 1.14454 D17 -3.08712 -0.00132 0.00006 -0.01395 -0.01378 -3.10090 D18 -0.69621 -0.00056 0.00007 -0.06491 -0.06533 -0.76154 D19 -2.96755 0.00189 0.00006 -0.01472 -0.01434 -2.98190 D20 -0.87149 0.00137 0.00005 -0.01212 -0.01202 -0.88351 D21 1.16719 -0.00150 0.00006 -0.01312 -0.01295 1.15424 D22 -2.72508 -0.00074 0.00007 -0.06408 -0.06450 -2.78958 D23 -0.29730 0.00076 0.00000 0.08612 0.08540 -0.21190 D24 -2.41824 0.00168 0.00001 0.08312 0.08271 -2.33553 D25 -0.05648 0.00158 -0.00002 -0.02233 -0.02201 -0.07849 D26 3.09007 0.00179 0.00000 -0.00888 -0.00855 3.08152 D27 0.58686 0.00063 -0.00001 -0.01485 -0.01566 0.57121 D28 -2.54977 0.00085 0.00000 -0.00140 -0.00220 -2.55197 D29 3.12649 -0.00037 -0.00001 -0.01210 -0.01165 3.11484 D30 -0.01015 -0.00016 0.00000 0.00134 0.00181 -0.00834 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.171983 0.001800 NO RMS Displacement 0.034669 0.001200 NO Predicted change in Energy=-1.479662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876273 1.347159 -4.173998 2 1 0 -2.834052 1.533809 -4.620887 3 1 0 -1.113916 0.956004 -4.823463 4 6 0 -1.649312 1.582706 -2.898845 5 6 0 -0.321190 1.397912 -2.205906 6 1 0 -2.442881 1.963747 -2.276939 7 6 0 -0.440030 0.798863 -0.798657 8 1 0 0.348792 0.792290 -2.805482 9 1 0 0.138025 2.381204 -2.097956 10 6 0 -0.857693 -0.664210 -0.726284 11 1 0 0.521601 0.868813 -0.299695 12 1 0 -1.151597 1.402786 -0.229268 13 1 0 -0.678968 -1.100040 0.245018 14 6 0 -1.337362 -1.408793 -1.700100 15 1 0 -1.554368 -1.018417 -2.674124 16 1 0 -1.547273 -2.450579 -1.543239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073261 0.000000 3 H 1.075172 1.825860 0.000000 4 C 1.316439 2.090797 2.093696 0.000000 5 C 2.508834 3.487847 2.770434 1.509378 0.000000 6 H 2.073658 2.414944 3.044089 1.077826 2.196995 7 C 3.708956 4.569566 4.083857 2.547069 1.534058 8 H 2.670512 3.738455 2.497712 2.150789 1.084041 9 H 3.071905 3.989550 3.320684 2.115088 1.090594 10 C 4.119448 4.889296 4.413346 3.224176 2.594121 11 H 4.581358 5.511382 4.811133 3.460937 2.150322 12 H 4.011128 4.704693 4.616022 2.721531 2.143991 13 H 5.191342 5.937894 5.486893 4.245299 3.517783 14 C 3.742442 4.407946 3.923977 3.237803 3.027547 15 H 2.819433 3.455624 2.951609 2.612539 2.752927 16 H 4.631625 5.196447 4.748945 4.256227 4.093078 6 7 8 9 10 6 H 0.000000 7 C 2.748397 0.000000 8 H 3.073289 2.156300 0.000000 9 H 2.620569 2.127471 1.752046 0.000000 10 C 3.438533 1.523241 2.810705 3.485325 0.000000 11 H 3.727804 1.085629 2.512904 2.380798 2.105847 12 H 2.484964 1.093276 3.043148 2.472331 2.146131 13 H 4.342632 2.179950 3.733999 4.275052 1.079499 14 C 3.595684 2.547852 2.984920 4.086458 1.316360 15 H 3.136959 2.839301 2.630196 3.841041 2.098785 16 H 4.563628 3.512728 3.962892 5.147239 2.081838 11 12 13 14 15 11 H 0.000000 12 H 1.757747 0.000000 13 H 2.369486 2.590842 0.000000 14 C 3.256435 3.178495 2.076606 0.000000 15 H 3.675486 3.464357 3.048668 1.071544 0.000000 16 H 4.104267 4.090415 2.403283 1.074237 1.824839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285933 0.678280 0.034054 2 1 0 -2.957252 1.190183 -0.628649 3 1 0 -2.384290 0.902577 1.080960 4 6 0 -1.389436 -0.176072 -0.412474 5 6 0 -0.445883 -0.974732 0.453592 6 1 0 -1.313383 -0.365603 -1.470776 7 6 0 0.970453 -1.090113 -0.124349 8 1 0 -0.399125 -0.565972 1.456525 9 1 0 -0.843024 -1.987315 0.533268 10 6 0 1.801093 0.186717 -0.122259 11 1 0 1.530544 -1.821849 0.449629 12 1 0 0.892035 -1.464402 -1.148562 13 1 0 2.850524 0.000285 -0.293298 14 6 0 1.382857 1.413318 0.108677 15 1 0 0.349705 1.653644 0.260494 16 1 0 2.075362 2.234063 0.136969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6914132 2.4371980 1.8694601 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2066961707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688119311 A.U. after 11 cycles Convg = 0.2792D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244232 0.000037432 -0.000408128 2 1 -0.000084523 -0.000344937 -0.000056153 3 1 0.000013249 0.000615547 -0.000031482 4 6 -0.001056875 0.000538975 -0.000351180 5 6 0.003405930 0.002814985 -0.001725283 6 1 0.000483258 0.000446172 -0.000663236 7 6 -0.007409746 -0.005224117 0.002952227 8 1 -0.000946499 0.000193859 -0.001321045 9 1 -0.000275159 -0.001390801 -0.000959573 10 6 0.004609469 0.004036897 0.001464907 11 1 -0.000236982 0.003224919 0.000270747 12 1 0.003879975 -0.002672523 0.001031433 13 1 -0.002229381 -0.001594288 -0.002271138 14 6 -0.000479360 -0.000536751 0.000979416 15 1 0.001863726 -0.000629559 0.000801905 16 1 -0.001292851 0.000484190 0.000286582 ------------------------------------------------------------------- Cartesian Forces: Max 0.007409746 RMS 0.002122743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006297276 RMS 0.001378682 Search for a local minimum. Step number 31 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 DE= -2.29D-04 DEPred=-1.48D-04 R= 1.55D+00 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 4.5540D+00 5.7328D-01 Trust test= 1.55D+00 RLast= 1.91D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00636 0.00766 0.01772 0.02162 Eigenvalues --- 0.03076 0.03178 0.03216 0.03545 0.03853 Eigenvalues --- 0.04753 0.04976 0.06802 0.06876 0.09277 Eigenvalues --- 0.12002 0.12667 0.13331 0.14955 0.15929 Eigenvalues --- 0.16004 0.16029 0.16193 0.16598 0.19121 Eigenvalues --- 0.22489 0.24207 0.25228 0.31986 0.32343 Eigenvalues --- 0.35135 0.35468 0.36010 0.36418 0.36696 Eigenvalues --- 0.36782 0.36828 0.38457 0.39657 0.62890 Eigenvalues --- 0.68539 3.30979 RFO step: Lambda=-2.91740707D-04 EMin= 7.01245917D-04 Quartic linear search produced a step of 1.52969. Iteration 1 RMS(Cart)= 0.08742612 RMS(Int)= 0.00857064 Iteration 2 RMS(Cart)= 0.01803886 RMS(Int)= 0.00240402 Iteration 3 RMS(Cart)= 0.00024063 RMS(Int)= 0.00240063 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00240063 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00240063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00004 -0.00013 0.00009 -0.00004 2.02813 R2 2.03178 -0.00020 0.00060 -0.00026 0.00034 2.03212 R3 2.48771 0.00048 -0.00022 -0.00025 -0.00047 2.48724 R4 2.85231 0.00163 0.00007 0.00089 0.00097 2.85328 R5 2.03680 -0.00058 0.00009 -0.00065 -0.00056 2.03624 R6 2.89895 0.00630 -0.01363 0.01061 -0.00302 2.89593 R7 2.04854 0.00004 0.00104 -0.00097 0.00007 2.04861 R8 2.06092 -0.00146 0.00074 -0.00105 -0.00032 2.06061 R9 2.87851 -0.00172 -0.00500 0.00371 -0.00060 2.87791 R10 2.05154 0.00012 0.00288 -0.00160 0.00128 2.05282 R11 2.06599 -0.00225 -0.00356 0.00216 0.00315 2.06914 R12 4.11951 0.00145 -0.01584 0.01519 -0.00324 4.11626 R13 4.05560 -0.00206 -0.00918 -0.00103 -0.01209 4.04351 R14 2.03996 -0.00267 -0.00804 0.00258 -0.00208 2.03788 R15 2.48756 -0.00118 -0.00038 0.00022 -0.00017 2.48739 R16 2.02493 -0.00134 0.00081 0.00014 0.00096 2.02588 R17 2.03001 -0.00018 0.00078 -0.00134 -0.00056 2.02945 A1 2.03143 -0.00010 -0.00012 -0.00035 -0.00047 2.03095 A2 2.12476 0.00016 -0.00027 0.00005 -0.00022 2.12454 A3 2.12700 -0.00005 0.00038 0.00031 0.00069 2.12769 A4 2.18277 0.00025 -0.00440 0.00317 -0.00125 2.18153 A5 2.08889 -0.00035 0.00150 -0.00048 0.00101 2.08990 A6 2.01113 0.00009 0.00320 -0.00284 0.00035 2.01147 A7 1.98317 0.00152 -0.00697 -0.00156 -0.00853 1.97463 A8 1.93724 -0.00127 0.00372 -0.00121 0.00248 1.93973 A9 1.88132 -0.00090 0.00568 -0.00027 0.00542 1.88674 A10 1.91462 0.00064 -0.00145 0.00157 0.00012 1.91474 A11 1.86910 0.00000 -0.00036 0.00271 0.00237 1.87147 A12 1.87362 -0.00006 -0.00027 -0.00113 -0.00142 1.87220 A13 2.02629 0.00153 -0.00076 -0.00832 -0.00198 2.02431 A14 1.90481 -0.00103 0.00266 0.00868 0.00820 1.91301 A15 1.88859 0.00141 0.00057 -0.00466 -0.00340 1.88518 A16 2.47808 0.00038 0.02246 0.00407 0.01954 2.49762 A17 1.85764 -0.00058 0.00156 0.00013 -0.00109 1.85655 A18 1.87712 -0.00252 -0.00268 0.01007 0.00930 1.88642 A19 1.50392 0.00170 0.03328 0.02667 0.06126 1.56518 A20 1.73199 -0.00114 -0.05020 -0.03228 -0.08273 1.64926 A21 2.22441 -0.00098 0.00110 -0.01517 -0.00896 2.21545 A22 1.77536 0.00093 -0.05409 -0.02475 -0.07941 1.69596 A23 2.29990 0.00137 0.06283 0.02769 0.09418 2.39408 A24 2.09162 -0.00276 0.00234 0.00713 0.00843 2.10005 A25 2.14145 -0.00037 -0.00197 -0.00052 -0.00257 2.13888 A26 2.10799 0.00027 0.00363 0.00081 0.00436 2.11235 A27 2.03361 0.00010 -0.00186 -0.00027 -0.00221 2.03139 D1 -3.09896 -0.00015 -0.00386 0.00186 -0.00200 -3.10095 D2 0.01096 -0.00043 0.00697 -0.00442 0.00255 0.01351 D3 0.04475 -0.00036 0.00002 -0.00423 -0.00421 0.04054 D4 -3.12851 -0.00064 0.01085 -0.01052 0.00033 -3.12818 D5 -2.44479 -0.00045 -0.01896 -0.00857 -0.02753 -2.47232 D6 -0.27721 0.00055 -0.02325 -0.00863 -0.03189 -0.30910 D7 1.77004 -0.00076 -0.01814 -0.01083 -0.02895 1.74109 D8 0.72722 -0.00017 -0.02933 -0.00257 -0.03191 0.69531 D9 2.89480 0.00083 -0.03363 -0.00262 -0.03627 2.85853 D10 -1.34114 -0.00048 -0.02851 -0.00483 -0.03333 -1.37446 D11 1.22591 0.00195 -0.02462 -0.01016 -0.03340 1.19251 D12 -2.95888 0.00146 -0.02106 -0.00903 -0.02987 -2.98875 D13 -0.92113 -0.00132 -0.02249 0.00508 -0.01620 -0.93733 D14 1.41823 -0.00041 -0.10135 -0.07358 -0.17773 1.24049 D15 -0.95386 0.00200 -0.02321 -0.00864 -0.03047 -0.98433 D16 1.14454 0.00151 -0.01965 -0.00750 -0.02694 1.11759 D17 -3.10090 -0.00127 -0.02108 0.00660 -0.01327 -3.11417 D18 -0.76154 -0.00036 -0.09994 -0.07205 -0.17481 -0.93635 D19 -2.98190 0.00174 -0.02194 -0.00961 -0.03016 -3.01206 D20 -0.88351 0.00124 -0.01838 -0.00847 -0.02663 -0.91014 D21 1.15424 -0.00153 -0.01981 0.00563 -0.01296 1.14128 D22 -2.78958 -0.00063 -0.09867 -0.07302 -0.17450 -2.96408 D23 -0.21190 0.00080 0.13063 0.09864 0.22360 0.01169 D24 -2.33553 0.00157 0.12652 0.09276 0.21514 -2.12039 D25 -0.07849 0.00191 -0.03366 -0.00851 -0.03861 -0.11710 D26 3.08152 0.00180 -0.01307 -0.01022 -0.01974 3.06179 D27 0.57121 0.00094 -0.02395 -0.01107 -0.04177 0.52944 D28 -2.55197 0.00082 -0.00336 -0.01278 -0.02289 -2.57486 D29 3.11484 -0.00007 -0.01782 0.00423 -0.01040 3.10444 D30 -0.00834 -0.00018 0.00277 0.00252 0.00847 0.00013 Item Value Threshold Converged? Maximum Force 0.006297 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.484427 0.001800 NO RMS Displacement 0.093661 0.001200 NO Predicted change in Energy=-3.053092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916229 1.369857 -4.155334 2 1 0 -2.881985 1.568068 -4.579449 3 1 0 -1.169298 0.986113 -4.827059 4 6 0 -1.661928 1.585527 -2.882080 5 6 0 -0.320344 1.380759 -2.220275 6 1 0 -2.440222 1.959221 -2.237346 7 6 0 -0.428697 0.798138 -0.807033 8 1 0 0.322724 0.752710 -2.826282 9 1 0 0.166010 2.352756 -2.132459 10 6 0 -0.922171 -0.639617 -0.714078 11 1 0 0.546305 0.818782 -0.328486 12 1 0 -1.104782 1.436300 -0.228622 13 1 0 -0.918584 -1.014516 0.297050 14 6 0 -1.250271 -1.429517 -1.714566 15 1 0 -1.298021 -1.085983 -2.728962 16 1 0 -1.519005 -2.455345 -1.544842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073241 0.000000 3 H 1.075351 1.825727 0.000000 4 C 1.316191 2.090432 2.094022 0.000000 5 C 2.508270 3.487520 2.769800 1.509889 0.000000 6 H 2.073788 2.415285 3.044470 1.077529 2.197451 7 C 3.708198 4.565363 4.091997 2.539027 1.532462 8 H 2.675847 3.742802 2.506734 2.153031 1.084079 9 H 3.064936 3.986700 3.303276 2.119417 1.090427 10 C 4.107113 4.863727 4.429524 3.193547 2.590897 11 H 4.583942 5.512286 4.817516 3.461941 2.155403 12 H 4.010227 4.701650 4.620871 2.715422 2.141286 13 H 5.148228 5.857041 5.506529 4.173686 3.525926 14 C 3.773240 4.455958 3.940741 3.259301 3.003025 15 H 2.906521 3.602392 2.951637 2.700526 2.701745 16 H 4.648077 5.220575 4.768529 4.258788 4.075376 6 7 8 9 10 6 H 0.000000 7 C 2.727662 0.000000 8 H 3.071870 2.155009 0.000000 9 H 2.637862 2.127738 1.751028 0.000000 10 C 3.373245 1.522924 2.819529 3.485720 0.000000 11 H 3.723398 1.086307 2.508653 2.398337 2.105239 12 H 2.468161 1.094943 3.041859 2.465643 2.139731 13 H 4.193049 2.178234 3.797253 4.291547 1.078398 14 C 3.629439 2.541859 2.910729 4.060306 1.316270 15 H 3.289312 2.828329 2.452972 3.784723 2.097680 16 H 4.562521 3.509741 3.914801 5.128587 2.084045 11 12 13 14 15 11 H 0.000000 12 H 1.765613 0.000000 13 H 2.428616 2.513464 0.000000 14 C 3.194332 3.231425 2.080587 0.000000 15 H 3.576584 3.556817 3.050545 1.072052 0.000000 16 H 4.057700 4.129033 2.414345 1.073939 1.823767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291021 0.681238 -0.008116 2 1 0 -2.956315 1.168001 -0.695351 3 1 0 -2.406041 0.936853 1.030061 4 6 0 -1.384426 -0.181426 -0.415858 5 6 0 -0.446705 -0.944542 0.488629 6 1 0 -1.291291 -0.402639 -1.466315 7 6 0 0.962152 -1.096419 -0.094892 8 1 0 -0.388822 -0.485124 1.468839 9 1 0 -0.849736 -1.948536 0.624988 10 6 0 1.781104 0.183013 -0.202914 11 1 0 1.540357 -1.778972 0.521439 12 1 0 0.869472 -1.535756 -1.093537 13 1 0 2.782554 0.005110 -0.561229 14 6 0 1.410715 1.392372 0.161545 15 1 0 0.415419 1.615958 0.491228 16 1 0 2.093492 2.219689 0.109512 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7060253 2.4248696 1.8814605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3249671235 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688390239 A.U. after 12 cycles Convg = 0.8110D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360465 0.000141219 -0.000404325 2 1 -0.000085287 -0.000442235 -0.000071422 3 1 -0.000054451 0.000585696 0.000050609 4 6 -0.000443217 -0.000141595 -0.000690382 5 6 0.004011604 0.002417172 -0.001291990 6 1 0.000455420 0.000582169 -0.000698830 7 6 -0.010557265 -0.004545471 0.003809879 8 1 -0.000895444 0.000635866 -0.001789151 9 1 -0.000433557 -0.001419850 -0.000918746 10 6 0.006626612 0.004222165 0.000208016 11 1 -0.000448604 0.003790353 0.000564264 12 1 0.005548379 -0.002953839 0.000692797 13 1 -0.001661992 -0.002477960 -0.002053421 14 6 -0.002506996 0.000077384 0.001449686 15 1 0.002067962 -0.000896261 0.001013057 16 1 -0.001262699 0.000425185 0.000129959 ------------------------------------------------------------------- Cartesian Forces: Max 0.010557265 RMS 0.002607513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006413728 RMS 0.001472070 Search for a local minimum. Step number 32 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -2.71D-04 DEPred=-3.05D-04 R= 8.87D-01 SS= 1.41D+00 RLast= 4.82D-01 DXNew= 4.5540D+00 1.4450D+00 Trust test= 8.87D-01 RLast= 4.82D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00591 0.00809 0.01769 0.02146 Eigenvalues --- 0.02998 0.03174 0.03206 0.03557 0.03867 Eigenvalues --- 0.04755 0.05034 0.06298 0.06817 0.09153 Eigenvalues --- 0.11409 0.12507 0.13194 0.15202 0.15917 Eigenvalues --- 0.16004 0.16027 0.16225 0.16452 0.18590 Eigenvalues --- 0.22426 0.24035 0.25021 0.32001 0.32644 Eigenvalues --- 0.35137 0.35487 0.36024 0.36437 0.36703 Eigenvalues --- 0.36786 0.36828 0.38517 0.39907 0.62887 Eigenvalues --- 0.68527 3.18542 RFO step: Lambda=-2.51431689D-04 EMin= 1.19298822D-03 Quartic linear search produced a step of -0.09650. Iteration 1 RMS(Cart)= 0.02656812 RMS(Int)= 0.00030845 Iteration 2 RMS(Cart)= 0.00029691 RMS(Int)= 0.00020074 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 0.00002 0.00000 0.00011 0.00011 2.02825 R2 2.03212 -0.00028 -0.00003 -0.00013 -0.00017 2.03195 R3 2.48724 0.00046 0.00005 -0.00001 0.00003 2.48727 R4 2.85328 0.00133 -0.00009 0.00026 0.00017 2.85345 R5 2.03624 -0.00055 0.00005 -0.00071 -0.00065 2.03558 R6 2.89593 0.00641 0.00029 0.00527 0.00556 2.90150 R7 2.04861 0.00010 -0.00001 -0.00080 -0.00080 2.04781 R8 2.06061 -0.00153 0.00003 -0.00136 -0.00133 2.05928 R9 2.87791 -0.00162 0.00006 -0.00513 -0.00506 2.87285 R10 2.05282 -0.00008 -0.00012 0.00005 -0.00007 2.05275 R11 2.06914 -0.00340 -0.00030 -0.01251 -0.01320 2.05594 R12 4.11626 0.00157 0.00031 0.00791 0.00836 4.12463 R13 4.04351 -0.00229 0.00117 -0.01021 -0.00889 4.03462 R14 2.03788 -0.00204 0.00020 -0.01188 -0.01189 2.02599 R15 2.48739 -0.00131 0.00002 0.00021 0.00023 2.48762 R16 2.02588 -0.00134 -0.00009 -0.00066 -0.00075 2.02513 R17 2.02945 -0.00007 0.00005 0.00007 0.00012 2.02957 A1 2.03095 -0.00013 0.00005 -0.00034 -0.00030 2.03065 A2 2.12454 0.00022 0.00002 0.00036 0.00038 2.12492 A3 2.12769 -0.00010 -0.00007 -0.00002 -0.00008 2.12761 A4 2.18153 0.00044 0.00012 -0.00013 -0.00001 2.18152 A5 2.08990 -0.00048 -0.00010 0.00049 0.00039 2.09029 A6 2.01147 0.00003 -0.00003 -0.00032 -0.00035 2.01112 A7 1.97463 0.00153 0.00082 -0.00418 -0.00337 1.97127 A8 1.93973 -0.00174 -0.00024 -0.00155 -0.00180 1.93792 A9 1.88674 -0.00071 -0.00052 0.00385 0.00333 1.89007 A10 1.91474 0.00111 -0.00001 -0.00141 -0.00143 1.91331 A11 1.87147 -0.00007 -0.00023 0.00270 0.00247 1.87394 A12 1.87220 -0.00018 0.00014 0.00115 0.00129 1.87349 A13 2.02431 0.00096 0.00019 -0.01262 -0.01296 2.01135 A14 1.91301 -0.00112 -0.00079 -0.00445 -0.00497 1.90804 A15 1.88518 0.00182 0.00033 0.00444 0.00475 1.88994 A16 2.49762 -0.00040 -0.00189 -0.01916 -0.02049 2.47713 A17 1.85655 -0.00002 0.00011 0.01463 0.01492 1.87147 A18 1.88642 -0.00317 -0.00090 -0.00426 -0.00534 1.88107 A19 1.56518 0.00192 -0.00591 0.02672 0.02072 1.58590 A20 1.64926 -0.00044 0.00798 -0.00123 0.00680 1.65606 A21 2.21545 -0.00006 0.00086 -0.01051 -0.01010 2.20535 A22 1.69596 0.00121 0.00766 0.00827 0.01606 1.71202 A23 2.39408 0.00170 -0.00909 -0.00023 -0.00964 2.38444 A24 2.10005 -0.00326 -0.00081 -0.00572 -0.00646 2.09358 A25 2.13888 -0.00004 0.00025 -0.00229 -0.00205 2.13683 A26 2.11235 0.00002 -0.00042 0.00419 0.00376 2.11612 A27 2.03139 0.00003 0.00021 -0.00223 -0.00202 2.02938 D1 -3.10095 -0.00024 0.00019 -0.00330 -0.00311 -3.10406 D2 0.01351 -0.00049 -0.00025 -0.00142 -0.00166 0.01185 D3 0.04054 -0.00032 0.00041 -0.00197 -0.00157 0.03897 D4 -3.12818 -0.00058 -0.00003 -0.00009 -0.00012 -3.12830 D5 -2.47232 -0.00042 0.00266 0.02164 0.02430 -2.44803 D6 -0.30910 0.00085 0.00308 0.01542 0.01850 -0.29060 D7 1.74109 -0.00079 0.00279 0.01826 0.02105 1.76214 D8 0.69531 -0.00017 0.00308 0.01982 0.02289 0.71821 D9 2.85853 0.00110 0.00350 0.01359 0.01710 2.87563 D10 -1.37446 -0.00054 0.00322 0.01644 0.01965 -1.35481 D11 1.19251 0.00149 0.00322 0.00432 0.00744 1.19996 D12 -2.98875 0.00126 0.00288 0.01128 0.01415 -2.97460 D13 -0.93733 -0.00211 0.00156 0.00626 0.00772 -0.92961 D14 1.24049 -0.00022 0.01715 -0.01344 0.00393 1.24442 D15 -0.98433 0.00180 0.00294 0.01050 0.01334 -0.97099 D16 1.11759 0.00157 0.00260 0.01746 0.02005 1.13764 D17 -3.11417 -0.00180 0.00128 0.01244 0.01362 -3.10055 D18 -0.93635 0.00009 0.01687 -0.00726 0.00983 -0.92652 D19 -3.01206 0.00148 0.00291 0.00839 0.01120 -3.00086 D20 -0.91014 0.00125 0.00257 0.01535 0.01791 -0.89223 D21 1.14128 -0.00213 0.00125 0.01033 0.01148 1.15276 D22 -2.96408 -0.00024 0.01684 -0.00937 0.00769 -2.95639 D23 0.01169 -0.00012 -0.02158 0.01856 -0.00260 0.00910 D24 -2.12039 0.00072 -0.02076 0.02142 0.00106 -2.11933 D25 -0.11710 0.00257 0.00373 -0.00929 -0.00592 -0.12302 D26 3.06179 0.00216 0.00190 0.00149 0.00305 3.06483 D27 0.52944 0.00100 0.00403 -0.02119 -0.01655 0.51289 D28 -2.57486 0.00059 0.00221 -0.01041 -0.00759 -2.58245 D29 3.10444 -0.00002 0.00100 -0.01253 -0.01178 3.09265 D30 0.00013 -0.00043 -0.00082 -0.00174 -0.00282 -0.00268 Item Value Threshold Converged? Maximum Force 0.006414 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.105704 0.001800 NO RMS Displacement 0.026582 0.001200 NO Predicted change in Energy=-1.280066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922886 1.341655 -4.140915 2 1 0 -2.888564 1.540784 -4.564933 3 1 0 -1.185184 0.930176 -4.806252 4 6 0 -1.658347 1.586865 -2.875096 5 6 0 -0.316377 1.378869 -2.214877 6 1 0 -2.427156 1.988039 -2.236097 7 6 0 -0.430090 0.802425 -0.796338 8 1 0 0.318734 0.740218 -2.817424 9 1 0 0.178725 2.346266 -2.134177 10 6 0 -0.923320 -0.633429 -0.717659 11 1 0 0.543695 0.834858 -0.316055 12 1 0 -1.104238 1.435741 -0.223552 13 1 0 -0.936256 -1.028262 0.279011 14 6 0 -1.242762 -1.405677 -1.734751 15 1 0 -1.285692 -1.041414 -2.741681 16 1 0 -1.516779 -2.433862 -1.589026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073302 0.000000 3 H 1.075264 1.825535 0.000000 4 C 1.316209 2.090719 2.093917 0.000000 5 C 2.508362 3.487854 2.769725 1.509979 0.000000 6 H 2.073748 2.415866 3.044218 1.077185 2.197027 7 C 3.702081 4.559777 4.082389 2.538739 1.535405 8 H 2.671744 3.739178 2.500658 2.151508 1.083653 9 H 3.074575 3.995702 3.317461 2.121435 1.089723 10 C 4.076613 4.836414 4.385205 3.181902 2.580578 11 H 4.579347 5.507422 4.812482 3.458785 2.154344 12 H 4.003095 4.694937 4.611213 2.713035 2.142273 13 H 5.111330 5.820249 5.455030 4.160372 3.521080 14 C 3.714840 4.404569 3.859229 3.229305 2.973619 15 H 2.835999 3.544177 2.856523 2.657917 2.659861 16 H 4.575106 5.151274 4.666610 4.223774 4.045933 6 7 8 9 10 6 H 0.000000 7 C 2.732555 0.000000 8 H 3.071630 2.156246 0.000000 9 H 2.632362 2.131645 1.750948 0.000000 10 C 3.382198 1.520244 2.799753 3.478449 0.000000 11 H 3.720530 1.086270 2.513248 2.392305 2.114068 12 H 2.470927 1.087956 3.039207 2.474983 2.135026 13 H 4.200788 2.182658 3.780269 4.295823 1.072107 14 C 3.629248 2.533135 2.866238 4.032028 1.316391 15 H 3.276604 2.813566 2.398777 3.740314 2.096289 16 H 4.560777 3.504683 3.866893 5.101132 2.086393 11 12 13 14 15 11 H 0.000000 12 H 1.756503 0.000000 13 H 2.452667 2.520337 0.000000 14 C 3.197519 3.221269 2.071624 0.000000 15 H 3.570814 3.536975 3.040865 1.071653 0.000000 16 H 4.068236 4.124141 2.408793 1.074004 1.822341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273511 0.674271 -0.012654 2 1 0 -2.945933 1.149232 -0.701304 3 1 0 -2.370724 0.956129 1.020447 4 6 0 -1.378383 -0.203795 -0.412844 5 6 0 -0.429684 -0.948661 0.495551 6 1 0 -1.302756 -0.451780 -1.458364 7 6 0 0.979099 -1.091696 -0.098032 8 1 0 -0.368532 -0.473735 1.467667 9 1 0 -0.821557 -1.953815 0.649163 10 6 0 1.770908 0.201455 -0.207307 11 1 0 1.560245 -1.773868 0.515884 12 1 0 0.888915 -1.531443 -1.089061 13 1 0 2.770492 0.062792 -0.569269 14 6 0 1.365905 1.398127 0.162605 15 1 0 0.363275 1.590242 0.488589 16 1 0 2.020578 2.248045 0.112334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6824438 2.4648213 1.9037928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8735683495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688452907 A.U. after 11 cycles Convg = 0.3028D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522584 0.000432242 -0.000379774 2 1 -0.000050743 -0.000392600 -0.000031625 3 1 0.000045315 0.000609672 -0.000033191 4 6 -0.000040206 0.000393625 -0.001058006 5 6 0.003093228 0.002376206 -0.000125254 6 1 0.000238678 0.000589013 -0.000582003 7 6 -0.007086108 -0.004959526 0.000247456 8 1 -0.000484804 0.000693134 -0.001701124 9 1 -0.000502423 -0.000990814 -0.000897455 10 6 0.006375556 0.003409378 -0.003764745 11 1 -0.000437844 0.002151767 0.000711721 12 1 0.002248664 -0.000080308 0.002512395 13 1 -0.000910790 -0.002915728 0.002583366 14 6 -0.003210123 -0.000328010 0.000961885 15 1 0.002415602 -0.001497400 0.000997214 16 1 -0.001171418 0.000509350 0.000559138 ------------------------------------------------------------------- Cartesian Forces: Max 0.007086108 RMS 0.002142877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005967045 RMS 0.001440081 Search for a local minimum. Step number 33 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 DE= -6.27D-05 DEPred=-1.28D-04 R= 4.90D-01 Trust test= 4.90D-01 RLast= 8.60D-02 DXMaxT set to 2.71D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00591 0.00923 0.01783 0.02212 Eigenvalues --- 0.03163 0.03178 0.03228 0.03569 0.03870 Eigenvalues --- 0.04761 0.05172 0.06811 0.07332 0.09201 Eigenvalues --- 0.12255 0.12768 0.13243 0.15234 0.15945 Eigenvalues --- 0.16004 0.16024 0.16226 0.16616 0.21327 Eigenvalues --- 0.22528 0.24359 0.25823 0.32017 0.33517 Eigenvalues --- 0.35152 0.35580 0.36046 0.36451 0.36700 Eigenvalues --- 0.36785 0.36829 0.38430 0.39834 0.62887 Eigenvalues --- 0.68647 2.81847 RFO step: Lambda=-1.84098137D-04 EMin= 7.98069438D-04 Quartic linear search produced a step of -0.33793. Iteration 1 RMS(Cart)= 0.04774926 RMS(Int)= 0.00249979 Iteration 2 RMS(Cart)= 0.00470437 RMS(Int)= 0.00066677 Iteration 3 RMS(Cart)= 0.00001358 RMS(Int)= 0.00066670 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 -0.00001 -0.00004 0.00007 0.00003 2.02827 R2 2.03195 -0.00018 0.00006 -0.00009 -0.00004 2.03192 R3 2.48727 0.00041 -0.00001 -0.00032 -0.00033 2.48695 R4 2.85345 0.00143 -0.00006 -0.00092 -0.00098 2.85247 R5 2.03558 -0.00030 0.00022 -0.00029 -0.00007 2.03552 R6 2.90150 0.00597 -0.00188 0.00209 0.00021 2.90170 R7 2.04781 0.00025 0.00027 -0.00017 0.00010 2.04791 R8 2.05928 -0.00117 0.00045 -0.00040 0.00005 2.05933 R9 2.87285 -0.00070 0.00171 -0.00278 -0.00078 2.87207 R10 2.05275 -0.00001 0.00002 0.00009 0.00011 2.05286 R11 2.05594 -0.00076 0.00446 -0.00665 -0.00087 2.05507 R12 4.12463 0.00221 -0.00283 -0.00565 -0.00932 4.11530 R13 4.03462 -0.00048 0.00300 0.00069 0.00323 4.03785 R14 2.02599 0.00119 0.00402 -0.00119 0.00372 2.02971 R15 2.48762 -0.00070 -0.00008 0.00005 -0.00003 2.48759 R16 2.02513 -0.00154 0.00025 -0.00064 -0.00038 2.02475 R17 2.02957 -0.00011 -0.00004 -0.00002 -0.00006 2.02951 A1 2.03065 -0.00010 0.00010 -0.00055 -0.00045 2.03020 A2 2.12492 0.00019 -0.00013 0.00067 0.00055 2.12547 A3 2.12761 -0.00009 0.00003 -0.00012 -0.00010 2.12751 A4 2.18152 0.00067 0.00000 0.00086 0.00086 2.18238 A5 2.09029 -0.00063 -0.00013 -0.00016 -0.00029 2.08999 A6 2.01112 -0.00004 0.00012 -0.00067 -0.00055 2.01057 A7 1.97127 0.00284 0.00114 -0.00395 -0.00280 1.96846 A8 1.93792 -0.00180 0.00061 -0.00293 -0.00231 1.93561 A9 1.89007 -0.00140 -0.00113 0.00404 0.00292 1.89299 A10 1.91331 0.00079 0.00048 0.00398 0.00447 1.91778 A11 1.87394 -0.00055 -0.00083 0.00096 0.00012 1.87406 A12 1.87349 -0.00001 -0.00044 -0.00190 -0.00234 1.87115 A13 2.01135 0.00336 0.00438 0.00477 0.01081 2.02216 A14 1.90804 -0.00128 0.00168 -0.00626 -0.00539 1.90265 A15 1.88994 0.00016 -0.00161 -0.00070 -0.00189 1.88804 A16 2.47713 0.00313 0.00693 0.00997 0.01530 2.49243 A17 1.87147 -0.00105 -0.00504 0.00087 -0.00483 1.86663 A18 1.88107 -0.00204 0.00181 -0.00511 -0.00280 1.87827 A19 1.58590 -0.00006 -0.00700 0.04041 0.03387 1.61977 A20 1.65606 -0.00117 -0.00230 -0.03919 -0.04149 1.61457 A21 2.20535 0.00151 0.00341 0.00207 0.00734 2.21269 A22 1.71202 -0.00039 -0.00543 -0.04589 -0.05110 1.66092 A23 2.38444 0.00279 0.00326 0.05904 0.06285 2.44729 A24 2.09358 -0.00291 0.00218 -0.00055 0.00118 2.09476 A25 2.13683 0.00087 0.00069 0.00333 0.00402 2.14085 A26 2.11612 -0.00088 -0.00127 -0.00078 -0.00205 2.11407 A27 2.02938 0.00004 0.00068 -0.00269 -0.00201 2.02737 D1 -3.10406 -0.00012 0.00105 -0.00296 -0.00191 -3.10597 D2 0.01185 -0.00051 0.00056 -0.00170 -0.00114 0.01071 D3 0.03897 -0.00031 0.00053 -0.00156 -0.00103 0.03794 D4 -3.12830 -0.00070 0.00004 -0.00031 -0.00027 -3.12857 D5 -2.44803 -0.00090 -0.00821 0.00123 -0.00698 -2.45501 D6 -0.29060 0.00089 -0.00625 0.00130 -0.00495 -0.29556 D7 1.76214 -0.00101 -0.00711 -0.00025 -0.00736 1.75478 D8 0.71821 -0.00051 -0.00774 0.00002 -0.00772 0.71049 D9 2.87563 0.00127 -0.00578 0.00008 -0.00569 2.86994 D10 -1.35481 -0.00063 -0.00664 -0.00146 -0.00810 -1.36291 D11 1.19996 0.00159 -0.00251 -0.04691 -0.04905 1.15091 D12 -2.97460 0.00157 -0.00478 -0.04724 -0.05203 -3.02662 D13 -0.92961 -0.00148 -0.00261 -0.05718 -0.05937 -0.98898 D14 1.24442 0.00040 -0.00133 -0.12663 -0.12877 1.11566 D15 -0.97099 0.00128 -0.00451 -0.04325 -0.04738 -1.01837 D16 1.13764 0.00126 -0.00678 -0.04358 -0.05036 1.08728 D17 -3.10055 -0.00179 -0.00460 -0.05353 -0.05770 3.12493 D18 -0.92652 0.00009 -0.00332 -0.12298 -0.12710 -1.05362 D19 -3.00086 0.00118 -0.00379 -0.04362 -0.04703 -3.04789 D20 -0.89223 0.00116 -0.00605 -0.04395 -0.05000 -0.94223 D21 1.15276 -0.00189 -0.00388 -0.05389 -0.05734 1.09541 D22 -2.95639 -0.00001 -0.00260 -0.12334 -0.12675 -3.08314 D23 0.00910 0.00045 0.00088 0.11394 0.11314 0.12224 D24 -2.11933 0.00067 -0.00036 0.11821 0.11662 -2.00272 D25 -0.12302 0.00190 0.00200 -0.00898 -0.00597 -0.12899 D26 3.06483 0.00121 -0.00103 -0.00502 -0.00504 3.05980 D27 0.51289 0.00221 0.00559 -0.02316 -0.01948 0.49341 D28 -2.58245 0.00151 0.00256 -0.01919 -0.01855 -2.60100 D29 3.09265 0.00026 0.00398 -0.00494 -0.00005 3.09260 D30 -0.00268 -0.00044 0.00095 -0.00098 0.00088 -0.00180 Item Value Threshold Converged? Maximum Force 0.005967 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.220195 0.001800 NO RMS Displacement 0.048473 0.001200 NO Predicted change in Energy=-1.312325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933096 1.357123 -4.138714 2 1 0 -2.904529 1.545954 -4.554247 3 1 0 -1.192361 0.969645 -4.814971 4 6 0 -1.665395 1.585301 -2.870558 5 6 0 -0.317510 1.388359 -2.220259 6 1 0 -2.437267 1.962618 -2.220867 7 6 0 -0.419801 0.795735 -0.807412 8 1 0 0.321418 0.765856 -2.835633 9 1 0 0.167950 2.359937 -2.131276 10 6 0 -0.956936 -0.623393 -0.721068 11 1 0 0.567443 0.788825 -0.354187 12 1 0 -1.051506 1.449249 -0.210327 13 1 0 -1.052778 -0.976285 0.288843 14 6 0 -1.217666 -1.430045 -1.728135 15 1 0 -1.178452 -1.110506 -2.750074 16 1 0 -1.526011 -2.445121 -1.560936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073316 0.000000 3 H 1.075245 1.825275 0.000000 4 C 1.316035 2.090887 2.093689 0.000000 5 C 2.508300 3.487837 2.770057 1.509461 0.000000 6 H 2.073391 2.415907 3.043872 1.077150 2.196166 7 C 3.701729 4.558013 4.085049 2.536039 1.535514 8 H 2.670291 3.737503 2.500167 2.149451 1.083709 9 H 3.074059 3.996685 3.314450 2.123147 1.089749 10 C 4.068862 4.815854 4.399231 3.162365 2.589128 11 H 4.571466 5.501667 4.798770 3.457176 2.150536 12 H 4.027147 4.723631 4.631696 2.733533 2.140627 13 H 5.081635 5.765952 5.463977 4.113252 3.525302 14 C 3.753803 4.437228 3.909950 3.255442 2.999311 15 H 2.930358 3.645705 2.931044 2.742080 2.695599 16 H 4.611693 5.175800 4.728709 4.240146 4.073175 6 7 8 9 10 6 H 0.000000 7 C 2.725737 0.000000 8 H 3.069287 2.159625 0.000000 9 H 2.636863 2.131853 1.749505 0.000000 10 C 3.335900 1.519833 2.834711 3.486303 0.000000 11 H 3.727005 1.086329 2.493717 2.405417 2.110141 12 H 2.495226 1.087494 3.040424 2.450810 2.136736 13 H 4.105192 2.177726 3.832208 4.298550 1.074076 14 C 3.638732 2.537402 2.901260 4.055418 1.316378 15 H 3.362850 2.825463 2.403677 3.773551 2.098384 16 H 4.549072 3.506372 3.917680 5.126731 2.085166 11 12 13 14 15 11 H 0.000000 12 H 1.754380 0.000000 13 H 2.480770 2.476366 0.000000 14 C 3.161918 3.259092 2.073954 0.000000 15 H 3.520778 3.608154 3.044475 1.071449 0.000000 16 H 4.036979 4.149146 2.408964 1.073970 1.821001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274807 0.690070 -0.022591 2 1 0 -2.931213 1.179377 -0.716650 3 1 0 -2.390101 0.957678 1.012419 4 6 0 -1.376979 -0.187044 -0.418220 5 6 0 -0.448607 -0.949392 0.495794 6 1 0 -1.283176 -0.420530 -1.465568 7 6 0 0.965991 -1.097779 -0.082736 8 1 0 -0.400057 -0.483920 1.473242 9 1 0 -0.849735 -1.952864 0.636128 10 6 0 1.757554 0.190424 -0.237185 11 1 0 1.546046 -1.750368 0.563618 12 1 0 0.886522 -1.581828 -1.053315 13 1 0 2.721123 0.040761 -0.687490 14 6 0 1.407875 1.386130 0.188094 15 1 0 0.441951 1.592577 0.603272 16 1 0 2.072470 2.224662 0.095413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6507243 2.4493369 1.8990393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5857862503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688555591 A.U. after 11 cycles Convg = 0.2721D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404680 0.000077213 -0.000387191 2 1 -0.000021993 -0.000342043 0.000020663 3 1 0.000033375 0.000551016 -0.000033074 4 6 -0.000446451 0.000638179 -0.000886636 5 6 0.002720122 0.001186122 -0.000782153 6 1 0.000171591 0.000579277 -0.000587209 7 6 -0.005781039 -0.003913672 -0.000106293 8 1 -0.000459198 0.000394085 -0.001499738 9 1 -0.000523726 -0.001113968 -0.000705651 10 6 0.006300267 0.003343233 -0.001927502 11 1 -0.000119561 0.002316841 0.001313326 12 1 0.001586822 -0.000656881 0.002236742 13 1 -0.000888844 -0.003071219 0.001069917 14 6 -0.003458167 0.000238874 0.001243412 15 1 0.002373788 -0.000706225 0.000737534 16 1 -0.001082306 0.000479167 0.000293852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006300267 RMS 0.001872944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005304143 RMS 0.001158276 Search for a local minimum. Step number 34 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 DE= -1.03D-04 DEPred=-1.31D-04 R= 7.82D-01 SS= 1.41D+00 RLast= 3.33D-01 DXNew= 4.5540D+00 1.0000D+00 Trust test= 7.82D-01 RLast= 3.33D-01 DXMaxT set to 2.71D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00548 0.00875 0.01780 0.02322 Eigenvalues --- 0.03140 0.03189 0.03230 0.03794 0.03929 Eigenvalues --- 0.04759 0.05001 0.06782 0.07291 0.09171 Eigenvalues --- 0.12076 0.12486 0.13106 0.14840 0.16004 Eigenvalues --- 0.16013 0.16067 0.16190 0.16524 0.21995 Eigenvalues --- 0.22217 0.24272 0.25702 0.32012 0.33309 Eigenvalues --- 0.35192 0.35597 0.36058 0.36465 0.36693 Eigenvalues --- 0.36817 0.36832 0.38099 0.41835 0.62875 Eigenvalues --- 0.68881 2.18298 RFO step: Lambda=-1.16622251D-04 EMin= 1.44180741D-03 Quartic linear search produced a step of -0.14797. Iteration 1 RMS(Cart)= 0.01333065 RMS(Int)= 0.00012233 Iteration 2 RMS(Cart)= 0.00008987 RMS(Int)= 0.00010224 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 -0.00005 0.00000 -0.00015 -0.00015 2.02812 R2 2.03192 -0.00015 0.00001 -0.00007 -0.00006 2.03186 R3 2.48695 0.00042 0.00005 -0.00018 -0.00013 2.48681 R4 2.85247 0.00160 0.00014 0.00012 0.00026 2.85273 R5 2.03552 -0.00027 0.00001 0.00023 0.00024 2.03576 R6 2.90170 0.00530 -0.00003 0.00546 0.00542 2.90713 R7 2.04791 0.00035 -0.00002 0.00007 0.00005 2.04796 R8 2.05933 -0.00128 -0.00001 -0.00101 -0.00101 2.05831 R9 2.87207 -0.00170 0.00012 0.00031 0.00039 2.87246 R10 2.05286 0.00042 -0.00002 -0.00002 -0.00004 2.05283 R11 2.05507 0.00009 0.00013 -0.00306 -0.00312 2.05194 R12 4.11530 0.00208 0.00138 0.00928 0.01078 4.12608 R13 4.03785 -0.00108 -0.00048 0.00342 0.00301 4.04085 R14 2.02971 0.00037 -0.00055 0.00259 0.00192 2.03163 R15 2.48759 -0.00132 0.00000 -0.00012 -0.00012 2.48748 R16 2.02475 -0.00083 0.00006 0.00007 0.00013 2.02487 R17 2.02951 -0.00010 0.00001 -0.00005 -0.00004 2.02947 A1 2.03020 -0.00006 0.00007 -0.00015 -0.00008 2.03012 A2 2.12547 0.00010 -0.00008 -0.00004 -0.00012 2.12535 A3 2.12751 -0.00004 0.00001 0.00018 0.00020 2.12771 A4 2.18238 0.00033 -0.00013 0.00148 0.00135 2.18372 A5 2.08999 -0.00051 0.00004 -0.00107 -0.00103 2.08897 A6 2.01057 0.00017 0.00008 -0.00040 -0.00032 2.01026 A7 1.96846 0.00251 0.00041 0.00230 0.00271 1.97117 A8 1.93561 -0.00156 0.00034 -0.00023 0.00010 1.93572 A9 1.89299 -0.00118 -0.00043 -0.00111 -0.00154 1.89145 A10 1.91778 0.00052 -0.00066 0.00257 0.00190 1.91968 A11 1.87406 -0.00046 -0.00002 -0.00284 -0.00285 1.87121 A12 1.87115 0.00006 0.00035 -0.00102 -0.00067 1.87048 A13 2.02216 0.00137 -0.00160 -0.00168 -0.00351 2.01865 A14 1.90265 -0.00042 0.00080 -0.00133 -0.00040 1.90224 A15 1.88804 0.00132 0.00028 0.00017 0.00039 1.88844 A16 2.49243 0.00062 -0.00226 -0.00410 -0.00613 2.48629 A17 1.86663 -0.00047 0.00072 0.00429 0.00510 1.87173 A18 1.87827 -0.00238 0.00041 -0.00582 -0.00549 1.87278 A19 1.61977 0.00049 -0.00501 0.01374 0.00867 1.62844 A20 1.61457 -0.00084 0.00614 -0.00447 0.00168 1.61624 A21 2.21269 -0.00007 -0.00109 -0.00314 -0.00451 2.20818 A22 1.66092 0.00067 0.00756 -0.00321 0.00432 1.66524 A23 2.44729 0.00140 -0.00930 0.00607 -0.00332 2.44396 A24 2.09476 -0.00238 -0.00017 -0.00183 -0.00193 2.09283 A25 2.14085 -0.00004 -0.00059 0.00185 0.00123 2.14208 A26 2.11407 -0.00027 0.00030 -0.00138 -0.00110 2.11297 A27 2.02737 0.00033 0.00030 0.00002 0.00030 2.02766 D1 -3.10597 -0.00015 0.00028 -0.00353 -0.00325 -3.10922 D2 0.01071 -0.00042 0.00017 -0.00313 -0.00296 0.00775 D3 0.03794 -0.00033 0.00015 -0.00233 -0.00218 0.03576 D4 -3.12857 -0.00059 0.00004 -0.00192 -0.00188 -3.13045 D5 -2.45501 -0.00055 0.00103 0.01748 0.01851 -2.43650 D6 -0.29556 0.00079 0.00073 0.02237 0.02310 -0.27246 D7 1.75478 -0.00074 0.00109 0.02034 0.02142 1.77620 D8 0.71049 -0.00029 0.00114 0.01710 0.01824 0.72873 D9 2.86994 0.00105 0.00084 0.02199 0.02283 2.89277 D10 -1.36291 -0.00048 0.00120 0.01996 0.02115 -1.34176 D11 1.15091 0.00124 0.00726 -0.01481 -0.00761 1.14330 D12 -3.02662 0.00124 0.00770 -0.01138 -0.00368 -3.03030 D13 -0.98898 -0.00108 0.00878 -0.01892 -0.01020 -0.99918 D14 1.11566 0.00021 0.01905 -0.03240 -0.01322 1.10244 D15 -1.01837 0.00107 0.00701 -0.01812 -0.01117 -1.02954 D16 1.08728 0.00108 0.00745 -0.01468 -0.00723 1.08005 D17 3.12493 -0.00125 0.00854 -0.02222 -0.01375 3.11118 D18 -1.05362 0.00004 0.01881 -0.03570 -0.01677 -1.07039 D19 -3.04789 0.00097 0.00696 -0.01668 -0.00978 -3.05767 D20 -0.94223 0.00098 0.00740 -0.01325 -0.00585 -0.94808 D21 1.09541 -0.00135 0.00849 -0.02079 -0.01237 1.08305 D22 -3.08314 -0.00006 0.01875 -0.03427 -0.01539 -3.09853 D23 0.12224 0.00015 -0.01674 0.01739 0.00092 0.12316 D24 -2.00272 0.00015 -0.01726 0.01695 -0.00011 -2.00282 D25 -0.12899 0.00203 0.00088 0.01524 0.01597 -0.11302 D26 3.05980 0.00134 0.00075 0.00248 0.00306 3.06286 D27 0.49341 0.00161 0.00288 0.00641 0.00959 0.50300 D28 -2.60100 0.00091 0.00274 -0.00635 -0.00331 -2.60430 D29 3.09260 0.00051 0.00001 0.00810 0.00797 3.10057 D30 -0.00180 -0.00019 -0.00013 -0.00466 -0.00493 -0.00674 Item Value Threshold Converged? Maximum Force 0.005304 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.052652 0.001800 NO RMS Displacement 0.013306 0.001200 NO Predicted change in Energy=-6.046997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935686 1.341342 -4.133934 2 1 0 -2.907663 1.527010 -4.549410 3 1 0 -1.198135 0.941783 -4.806580 4 6 0 -1.664148 1.586209 -2.869785 5 6 0 -0.316741 1.391558 -2.217487 6 1 0 -2.433424 1.977045 -2.224814 7 6 0 -0.415941 0.795136 -0.802896 8 1 0 0.326521 0.775596 -2.834973 9 1 0 0.163237 2.364833 -2.123997 10 6 0 -0.958172 -0.622645 -0.722866 11 1 0 0.572457 0.787778 -0.352252 12 1 0 -1.040025 1.449633 -0.201894 13 1 0 -1.063005 -0.984537 0.284044 14 6 0 -1.221704 -1.418954 -1.737326 15 1 0 -1.167890 -1.095087 -2.757308 16 1 0 -1.536177 -2.433447 -1.578346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073234 0.000000 3 H 1.075213 1.825134 0.000000 4 C 1.315965 2.090687 2.093711 0.000000 5 C 2.509238 3.488422 2.771742 1.509599 0.000000 6 H 2.072824 2.414783 3.043554 1.077277 2.196178 7 C 3.701862 4.558583 4.082011 2.540836 1.538385 8 H 2.669260 3.736825 2.497885 2.149668 1.083736 9 H 3.081048 4.001875 3.327861 2.121743 1.089212 10 C 4.055634 4.802497 4.379696 3.160174 2.588888 11 H 4.571470 5.502166 4.795806 3.460906 2.152748 12 H 4.034213 4.732330 4.635304 2.743324 2.142226 13 H 5.068512 5.750905 5.444577 4.112997 3.529929 14 C 3.724612 4.407831 3.872203 3.241794 2.991403 15 H 2.901861 3.621303 2.889510 2.729152 2.683144 16 H 4.575989 5.137453 4.682729 4.223959 4.065242 6 7 8 9 10 6 H 0.000000 7 C 2.736603 0.000000 8 H 3.071331 2.163555 0.000000 9 H 2.627392 2.131831 1.748664 0.000000 10 C 3.345236 1.520040 2.840161 3.485075 0.000000 11 H 3.735795 1.086309 2.494902 2.406999 2.114113 12 H 2.512355 1.085841 3.042184 2.445386 2.138328 13 H 4.116234 2.183430 3.841500 4.303558 1.075092 14 C 3.638505 2.534681 2.901358 4.047792 1.316316 15 H 3.364984 2.821009 2.395569 3.760855 2.099080 16 H 4.547023 3.504283 3.917488 5.119496 2.084452 11 12 13 14 15 11 H 0.000000 12 H 1.749502 0.000000 13 H 2.494136 2.482306 0.000000 14 C 3.163403 3.258735 2.073606 0.000000 15 H 3.515435 3.608613 3.045167 1.071517 0.000000 16 H 4.040537 4.149590 2.406601 1.073948 1.821207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266263 0.688565 -0.022552 2 1 0 -2.923472 1.177491 -0.715991 3 1 0 -2.373957 0.963690 1.011271 4 6 0 -1.375653 -0.195941 -0.417810 5 6 0 -0.443141 -0.956393 0.493794 6 1 0 -1.291482 -0.437383 -1.464302 7 6 0 0.976655 -1.095740 -0.081872 8 1 0 -0.401796 -0.497547 1.474730 9 1 0 -0.837557 -1.963037 0.626038 10 6 0 1.754258 0.201105 -0.236945 11 1 0 1.558772 -1.744695 0.566252 12 1 0 0.904203 -1.585369 -1.048342 13 1 0 2.719638 0.069517 -0.691420 14 6 0 1.385427 1.391192 0.187725 15 1 0 0.420667 1.581078 0.613553 16 1 0 2.037287 2.239536 0.094163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6254225 2.4668985 1.9061366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6844503167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688636060 A.U. after 10 cycles Convg = 0.5617D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219751 0.000127848 -0.000416757 2 1 -0.000029101 -0.000193398 -0.000025676 3 1 0.000051434 0.000481688 -0.000047953 4 6 -0.000605500 0.000629199 -0.000329362 5 6 0.002753349 0.001290195 0.000013706 6 1 0.000234714 0.000409684 -0.000524564 7 6 -0.005053161 -0.004119798 -0.001510240 8 1 -0.000561863 0.000198888 -0.001258628 9 1 -0.000226095 -0.000760276 -0.000776916 10 6 0.005656543 0.003484835 -0.001529562 11 1 0.000093924 0.001780595 0.000949115 12 1 0.000338576 -0.000234818 0.002492330 13 1 -0.000659559 -0.002289849 0.000455848 14 6 -0.002328285 -0.000558026 0.001235021 15 1 0.001790495 -0.000708276 0.001081224 16 1 -0.001235721 0.000461509 0.000192415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005656543 RMS 0.001682188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004032029 RMS 0.001052956 Search for a local minimum. Step number 35 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 35 DE= -8.05D-05 DEPred=-6.05D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.12D-02 DXNew= 4.5540D+00 2.1367D-01 Trust test= 1.33D+00 RLast= 7.12D-02 DXMaxT set to 2.71D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00483 0.00899 0.01800 0.02308 Eigenvalues --- 0.03167 0.03195 0.03230 0.03786 0.03978 Eigenvalues --- 0.04760 0.05184 0.06721 0.07319 0.09191 Eigenvalues --- 0.12092 0.12607 0.13272 0.14707 0.16003 Eigenvalues --- 0.16012 0.16060 0.16205 0.16626 0.22045 Eigenvalues --- 0.22917 0.24854 0.26383 0.31966 0.33577 Eigenvalues --- 0.35225 0.35621 0.36090 0.36506 0.36713 Eigenvalues --- 0.36816 0.36831 0.38029 0.42848 0.62864 Eigenvalues --- 0.68820 1.49617 RFO step: Lambda=-7.92976966D-05 EMin= 1.46737693D-03 Quartic linear search produced a step of 0.46994. Iteration 1 RMS(Cart)= 0.01727948 RMS(Int)= 0.00020422 Iteration 2 RMS(Cart)= 0.00031920 RMS(Int)= 0.00004030 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02812 0.00000 -0.00007 0.00003 -0.00004 2.02808 R2 2.03186 -0.00011 -0.00003 0.00003 0.00000 2.03186 R3 2.48681 0.00043 -0.00006 0.00002 -0.00004 2.48678 R4 2.85273 0.00128 0.00012 -0.00097 -0.00085 2.85188 R5 2.03576 -0.00033 0.00011 0.00001 0.00012 2.03588 R6 2.90713 0.00403 0.00255 0.00057 0.00312 2.91025 R7 2.04796 0.00027 0.00002 0.00020 0.00022 2.04819 R8 2.05831 -0.00085 -0.00048 0.00026 -0.00021 2.05810 R9 2.87246 -0.00129 0.00018 -0.00177 -0.00154 2.87092 R10 2.05283 0.00047 -0.00002 0.00092 0.00090 2.05372 R11 2.05194 0.00088 -0.00147 0.00159 0.00021 2.05215 R12 4.12608 0.00157 0.00507 0.00037 0.00538 4.13146 R13 4.04085 -0.00084 0.00141 -0.00061 0.00075 4.04161 R14 2.03163 -0.00029 0.00090 0.00105 0.00203 2.03366 R15 2.48748 -0.00109 -0.00005 -0.00039 -0.00044 2.48703 R16 2.02487 -0.00115 0.00006 0.00020 0.00026 2.02513 R17 2.02947 -0.00005 -0.00002 0.00002 0.00000 2.02946 A1 2.03012 -0.00006 -0.00004 -0.00009 -0.00013 2.03000 A2 2.12535 0.00010 -0.00006 0.00008 0.00002 2.12537 A3 2.12771 -0.00004 0.00009 0.00002 0.00011 2.12782 A4 2.18372 0.00013 0.00063 0.00019 0.00083 2.18455 A5 2.08897 -0.00032 -0.00048 -0.00006 -0.00055 2.08842 A6 2.01026 0.00018 -0.00015 -0.00018 -0.00033 2.00992 A7 1.97117 0.00214 0.00127 -0.00028 0.00099 1.97216 A8 1.93572 -0.00128 0.00005 -0.00106 -0.00101 1.93470 A9 1.89145 -0.00114 -0.00072 0.00066 -0.00006 1.89140 A10 1.91968 0.00044 0.00089 0.00174 0.00263 1.92231 A11 1.87121 -0.00031 -0.00134 -0.00045 -0.00178 1.86943 A12 1.87048 0.00005 -0.00031 -0.00064 -0.00095 1.86953 A13 2.01865 0.00250 -0.00165 0.00330 0.00180 2.02044 A14 1.90224 -0.00081 -0.00019 -0.00149 -0.00170 1.90054 A15 1.88844 0.00081 0.00019 0.00012 0.00030 1.88874 A16 2.48629 0.00169 -0.00288 0.00231 -0.00071 2.48558 A17 1.87173 -0.00085 0.00239 0.00015 0.00250 1.87423 A18 1.87278 -0.00172 -0.00258 -0.00234 -0.00490 1.86788 A19 1.62844 0.00011 0.00407 0.01035 0.01446 1.64290 A20 1.61624 -0.00110 0.00079 -0.01053 -0.00972 1.60652 A21 2.20818 0.00042 -0.00212 0.00091 -0.00111 2.20707 A22 1.66524 0.00043 0.00203 -0.01026 -0.00822 1.65702 A23 2.44396 0.00182 -0.00156 0.01339 0.01186 2.45582 A24 2.09283 -0.00263 -0.00091 -0.00162 -0.00254 2.09030 A25 2.14208 -0.00010 0.00058 -0.00065 -0.00009 2.14199 A26 2.11297 -0.00013 -0.00052 0.00049 -0.00005 2.11292 A27 2.02766 0.00024 0.00014 0.00018 0.00030 2.02796 D1 -3.10922 0.00001 -0.00153 0.00184 0.00031 -3.10891 D2 0.00775 -0.00033 -0.00139 -0.00091 -0.00230 0.00545 D3 0.03576 -0.00024 -0.00102 -0.00130 -0.00233 0.03344 D4 -3.13045 -0.00058 -0.00088 -0.00405 -0.00494 -3.13539 D5 -2.43650 -0.00064 0.00870 0.01480 0.02350 -2.41300 D6 -0.27246 0.00055 0.01086 0.01607 0.02693 -0.24553 D7 1.77620 -0.00080 0.01007 0.01509 0.02516 1.80136 D8 0.72873 -0.00030 0.00857 0.01744 0.02601 0.75474 D9 2.89277 0.00089 0.01073 0.01871 0.02944 2.92221 D10 -1.34176 -0.00047 0.00994 0.01773 0.02767 -1.31409 D11 1.14330 0.00127 -0.00358 -0.00154 -0.00514 1.13815 D12 -3.03030 0.00125 -0.00173 -0.00022 -0.00195 -3.03225 D13 -0.99918 -0.00078 -0.00479 -0.00373 -0.00850 -1.00768 D14 1.10244 0.00033 -0.00621 -0.02193 -0.02814 1.07430 D15 -1.02954 0.00104 -0.00525 -0.00128 -0.00656 -1.03609 D16 1.08005 0.00102 -0.00340 0.00004 -0.00336 1.07669 D17 3.11118 -0.00100 -0.00646 -0.00347 -0.00991 3.10126 D18 -1.07039 0.00010 -0.00788 -0.02167 -0.02955 -1.09994 D19 -3.05767 0.00093 -0.00460 -0.00118 -0.00581 -3.06348 D20 -0.94808 0.00091 -0.00275 0.00014 -0.00261 -0.95069 D21 1.08305 -0.00112 -0.00581 -0.00337 -0.00916 1.07388 D22 -3.09853 -0.00001 -0.00723 -0.02157 -0.02880 -3.12732 D23 0.12316 0.00033 0.00043 0.02457 0.02499 0.14815 D24 -2.00282 0.00037 -0.00005 0.02420 0.02410 -1.97872 D25 -0.11302 0.00133 0.00750 0.00425 0.01184 -0.10118 D26 3.06286 0.00104 0.00144 0.00371 0.00524 3.06810 D27 0.50300 0.00166 0.00451 0.00063 0.00505 0.50805 D28 -2.60430 0.00136 -0.00155 0.00009 -0.00156 -2.60586 D29 3.10057 0.00020 0.00374 0.00120 0.00494 3.10551 D30 -0.00674 -0.00010 -0.00232 0.00066 -0.00166 -0.00839 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.080090 0.001800 NO RMS Displacement 0.017239 0.001200 NO Predicted change in Energy=-4.946662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943488 1.333199 -4.127117 2 1 0 -2.914851 1.523769 -4.541750 3 1 0 -1.212888 0.916273 -4.796802 4 6 0 -1.663877 1.595119 -2.868178 5 6 0 -0.316982 1.395713 -2.217300 6 1 0 -2.425607 2.007484 -2.227563 7 6 0 -0.415236 0.792165 -0.803869 8 1 0 0.325800 0.784527 -2.840218 9 1 0 0.163464 2.368039 -2.117838 10 6 0 -0.964638 -0.622127 -0.726502 11 1 0 0.575125 0.780740 -0.356482 12 1 0 -1.030933 1.448798 -0.196386 13 1 0 -1.098015 -0.979678 0.279729 14 6 0 -1.211230 -1.421935 -1.742164 15 1 0 -1.125508 -1.105927 -2.762570 16 1 0 -1.537634 -2.432905 -1.584814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073211 0.000000 3 H 1.075213 1.825043 0.000000 4 C 1.315945 2.090663 2.093756 0.000000 5 C 2.509349 3.488321 2.772425 1.509149 0.000000 6 H 2.072535 2.414290 3.043422 1.077342 2.195603 7 C 3.697601 4.555774 4.073717 2.542678 1.540037 8 H 2.665861 3.734100 2.492617 2.148640 1.083855 9 H 3.089878 4.008012 3.343474 2.121224 1.089100 10 C 4.042972 4.792109 4.358399 3.160994 2.591064 11 H 4.567966 5.499863 4.788716 3.461930 2.153298 12 H 4.036925 4.736766 4.634708 2.749636 2.143977 13 H 5.048219 5.728420 5.420240 4.105983 3.533787 14 C 3.716848 4.406492 3.846821 3.251985 2.994089 15 H 2.912115 3.644520 2.869674 2.756200 2.685002 16 H 4.561969 5.127911 4.651809 4.229413 4.067966 6 7 8 9 10 6 H 0.000000 7 C 2.746908 0.000000 8 H 3.072655 2.167005 0.000000 9 H 2.616358 2.131850 1.748054 0.000000 10 C 3.361914 1.519226 2.848105 3.485616 0.000000 11 H 3.743026 1.086784 2.496221 2.406524 2.115614 12 H 2.526446 1.085949 3.044967 2.442041 2.138726 13 H 4.119727 2.186275 3.856649 4.306607 1.076166 14 C 3.670318 2.533030 2.904593 4.049051 1.316081 15 H 3.416111 2.818466 2.384563 3.761059 2.098932 16 H 4.573694 3.502960 3.924321 5.121221 2.084212 11 12 13 14 15 11 H 0.000000 12 H 1.746813 0.000000 13 H 2.510624 2.475617 0.000000 14 C 3.156415 3.265432 2.072791 0.000000 15 H 3.498703 3.622273 3.045042 1.071652 0.000000 16 H 4.037333 4.153564 2.404507 1.073946 1.821491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256487 0.699687 -0.026933 2 1 0 -2.916600 1.182903 -0.721580 3 1 0 -2.349912 0.994124 1.002951 4 6 0 -1.381049 -0.202557 -0.415877 5 6 0 -0.446146 -0.956931 0.497581 6 1 0 -1.314525 -0.466129 -1.458359 7 6 0 0.975435 -1.095948 -0.078173 8 1 0 -0.408415 -0.495345 1.477508 9 1 0 -0.837078 -1.964432 0.632685 10 6 0 1.749551 0.200431 -0.246087 11 1 0 1.558257 -1.739909 0.575075 12 1 0 0.905107 -1.597545 -1.038767 13 1 0 2.703650 0.074953 -0.727839 14 6 0 1.389479 1.388488 0.190881 15 1 0 0.438094 1.573826 0.647995 16 1 0 2.036724 2.238531 0.081974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6003425 2.4719029 1.9085547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6473110640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688712190 A.U. after 10 cycles Convg = 0.7297D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070479 0.000317959 -0.000412584 2 1 -0.000044255 -0.000207441 -0.000016113 3 1 0.000010051 0.000337092 -0.000010052 4 6 -0.000794137 0.000806573 -0.000224962 5 6 0.002788425 0.001046457 0.000288638 6 1 0.000204933 0.000150609 -0.000445443 7 6 -0.004120161 -0.003298756 -0.001394342 8 1 -0.000576823 0.000061938 -0.000939718 9 1 -0.000174632 -0.000684005 -0.000802861 10 6 0.004763055 0.003111677 -0.000806644 11 1 0.000004151 0.001446555 0.000719674 12 1 -0.000049891 -0.000433062 0.002071800 13 1 -0.000348839 -0.001659422 -0.000159997 14 6 -0.001759025 -0.000778199 0.000890895 15 1 0.001322835 -0.000681448 0.001175009 16 1 -0.001155208 0.000463472 0.000066702 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763055 RMS 0.001412770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003154941 RMS 0.000896843 Search for a local minimum. Step number 36 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 33 34 35 36 DE= -7.61D-05 DEPred=-4.95D-05 R= 1.54D+00 SS= 1.41D+00 RLast= 9.58D-02 DXNew= 4.5540D+00 2.8736D-01 Trust test= 1.54D+00 RLast= 9.58D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00393 0.00921 0.01798 0.02229 Eigenvalues --- 0.03178 0.03205 0.03236 0.03645 0.04064 Eigenvalues --- 0.04766 0.05396 0.06673 0.07242 0.09181 Eigenvalues --- 0.11633 0.12619 0.13132 0.14372 0.16000 Eigenvalues --- 0.16007 0.16033 0.16192 0.16693 0.21773 Eigenvalues --- 0.22451 0.25220 0.26461 0.31851 0.34184 Eigenvalues --- 0.35225 0.35585 0.36075 0.36456 0.36719 Eigenvalues --- 0.36788 0.36835 0.37379 0.41799 0.62836 Eigenvalues --- 0.68299 0.91038 RFO step: Lambda=-7.35180024D-05 EMin= 2.12514055D-03 Quartic linear search produced a step of 1.30248. Iteration 1 RMS(Cart)= 0.02131111 RMS(Int)= 0.00027595 Iteration 2 RMS(Cart)= 0.00037171 RMS(Int)= 0.00006504 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02808 0.00001 -0.00006 0.00006 0.00000 2.02808 R2 2.03186 -0.00012 0.00000 -0.00012 -0.00012 2.03174 R3 2.48678 0.00035 -0.00005 0.00006 0.00001 2.48679 R4 2.85188 0.00128 -0.00111 0.00050 -0.00060 2.85127 R5 2.03588 -0.00035 0.00016 -0.00006 0.00010 2.03598 R6 2.91025 0.00315 0.00406 -0.00009 0.00398 2.91423 R7 2.04819 0.00016 0.00029 -0.00006 0.00023 2.04842 R8 2.05810 -0.00076 -0.00028 -0.00013 -0.00041 2.05769 R9 2.87092 -0.00088 -0.00200 -0.00124 -0.00316 2.86776 R10 2.05372 0.00028 0.00117 0.00009 0.00126 2.05499 R11 2.05215 0.00080 0.00027 0.00042 0.00082 2.05297 R12 4.13146 0.00108 0.00700 -0.00020 0.00669 4.13815 R13 4.04161 -0.00082 0.00098 -0.00246 -0.00156 4.04004 R14 2.03366 -0.00072 0.00264 -0.00029 0.00248 2.03614 R15 2.48703 -0.00074 -0.00058 0.00008 -0.00050 2.48653 R16 2.02513 -0.00121 0.00033 -0.00032 0.00001 2.02514 R17 2.02946 -0.00008 -0.00001 -0.00022 -0.00023 2.02924 A1 2.03000 -0.00005 -0.00016 0.00004 -0.00013 2.02987 A2 2.12537 0.00010 0.00003 0.00015 0.00018 2.12555 A3 2.12782 -0.00004 0.00014 -0.00019 -0.00005 2.12777 A4 2.18455 0.00005 0.00108 0.00026 0.00134 2.18589 A5 2.08842 -0.00024 -0.00071 -0.00018 -0.00089 2.08753 A6 2.00992 0.00018 -0.00043 -0.00001 -0.00045 2.00948 A7 1.97216 0.00176 0.00129 0.00084 0.00213 1.97429 A8 1.93470 -0.00098 -0.00132 -0.00039 -0.00172 1.93298 A9 1.89140 -0.00103 -0.00008 -0.00126 -0.00134 1.89006 A10 1.92231 0.00029 0.00343 -0.00027 0.00316 1.92547 A11 1.86943 -0.00015 -0.00232 0.00084 -0.00148 1.86794 A12 1.86953 0.00004 -0.00124 0.00024 -0.00100 1.86852 A13 2.02044 0.00238 0.00234 -0.00020 0.00237 2.02282 A14 1.90054 -0.00079 -0.00222 0.00009 -0.00219 1.89835 A15 1.88874 0.00066 0.00039 0.00069 0.00108 1.88982 A16 2.48558 0.00160 -0.00093 0.00076 -0.00042 2.48516 A17 1.87423 -0.00077 0.00326 0.00119 0.00438 1.87861 A18 1.86788 -0.00130 -0.00638 -0.00060 -0.00695 1.86094 A19 1.64290 0.00002 0.01884 -0.00714 0.01174 1.65464 A20 1.60652 -0.00101 -0.01267 0.00614 -0.00650 1.60003 A21 2.20707 0.00056 -0.00145 0.00154 0.00023 2.20730 A22 1.65702 0.00035 -0.01071 0.00771 -0.00299 1.65403 A23 2.45582 0.00171 0.01544 -0.00979 0.00571 2.46153 A24 2.09030 -0.00239 -0.00330 -0.00223 -0.00555 2.08475 A25 2.14199 -0.00007 -0.00012 -0.00023 -0.00037 2.14162 A26 2.11292 -0.00005 -0.00006 0.00006 -0.00002 2.11290 A27 2.02796 0.00013 0.00039 0.00019 0.00056 2.02853 D1 -3.10891 -0.00005 0.00041 -0.00460 -0.00419 -3.11310 D2 0.00545 -0.00030 -0.00299 -0.00124 -0.00423 0.00122 D3 0.03344 -0.00015 -0.00303 0.00018 -0.00285 0.03058 D4 -3.13539 -0.00040 -0.00643 0.00354 -0.00289 -3.13828 D5 -2.41300 -0.00055 0.03061 0.00850 0.03911 -2.37389 D6 -0.24553 0.00039 0.03507 0.00848 0.04355 -0.20198 D7 1.80136 -0.00074 0.03277 0.00779 0.04056 1.84191 D8 0.75474 -0.00030 0.03388 0.00527 0.03916 0.79389 D9 2.92221 0.00064 0.03834 0.00525 0.04359 2.96580 D10 -1.31409 -0.00049 0.03604 0.00456 0.04060 -1.27349 D11 1.13815 0.00108 -0.00670 0.01309 0.00636 1.14451 D12 -3.03225 0.00110 -0.00254 0.01458 0.01205 -3.02021 D13 -1.00768 -0.00050 -0.01107 0.01430 0.00325 -1.00442 D14 1.07430 0.00038 -0.03665 0.02843 -0.00821 1.06609 D15 -1.03609 0.00085 -0.00854 0.01318 0.00461 -1.03148 D16 1.07669 0.00087 -0.00438 0.01468 0.01030 1.08699 D17 3.10126 -0.00073 -0.01291 0.01439 0.00150 3.10277 D18 -1.09994 0.00015 -0.03849 0.02853 -0.00996 -1.10990 D19 -3.06348 0.00074 -0.00756 0.01258 0.00498 -3.05849 D20 -0.95069 0.00076 -0.00340 0.01407 0.01067 -0.94003 D21 1.07388 -0.00085 -0.01194 0.01378 0.00188 1.07576 D22 -3.12732 0.00003 -0.03751 0.02792 -0.00959 -3.13692 D23 0.14815 0.00025 0.03255 -0.02422 0.00830 0.15645 D24 -1.97872 0.00027 0.03139 -0.02512 0.00619 -1.97254 D25 -0.10118 0.00094 0.01543 0.00496 0.02053 -0.08064 D26 3.06810 0.00083 0.00683 0.00430 0.01127 3.07937 D27 0.50805 0.00143 0.00657 0.01224 0.01866 0.52671 D28 -2.60586 0.00132 -0.00203 0.01158 0.00940 -2.59646 D29 3.10551 0.00011 0.00644 0.00129 0.00774 3.11325 D30 -0.00839 0.00000 -0.00216 0.00062 -0.00153 -0.00992 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.099878 0.001800 NO RMS Displacement 0.021344 0.001200 NO Predicted change in Energy=-7.281499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952381 1.321165 -4.117699 2 1 0 -2.922263 1.518784 -4.532503 3 1 0 -1.234132 0.870881 -4.778991 4 6 0 -1.660544 1.612292 -2.867976 5 6 0 -0.316393 1.401108 -2.215883 6 1 0 -2.410014 2.060337 -2.236846 7 6 0 -0.417803 0.788959 -0.804079 8 1 0 0.324248 0.793377 -2.844571 9 1 0 0.167706 2.370589 -2.108999 10 6 0 -0.965331 -0.624559 -0.732265 11 1 0 0.572008 0.782153 -0.353765 12 1 0 -1.033001 1.442973 -0.192503 13 1 0 -1.120763 -0.984299 0.271422 14 6 0 -1.201367 -1.424507 -1.749979 15 1 0 -1.088827 -1.113382 -2.769287 16 1 0 -1.537639 -2.432616 -1.595901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073213 0.000000 3 H 1.075149 1.824917 0.000000 4 C 1.315953 2.090772 2.093680 0.000000 5 C 2.509931 3.488715 2.773609 1.508830 0.000000 6 H 2.072055 2.413653 3.043025 1.077392 2.195056 7 C 3.690291 4.550397 4.058698 2.545968 1.542142 8 H 2.661288 3.730303 2.485263 2.147224 1.083977 9 H 3.103375 4.018314 3.367956 2.119802 1.088885 10 C 4.027564 4.781768 4.322567 3.169871 2.593370 11 H 4.564019 5.496763 4.780443 3.463333 2.154030 12 H 4.033269 4.733989 4.626404 2.753295 2.146939 13 H 5.027040 5.708635 5.381562 4.109679 3.538907 14 C 3.702545 4.400782 3.800631 3.268472 2.997390 15 H 2.913925 3.660425 2.827953 2.786736 2.688043 16 H 4.541184 5.114135 4.597529 4.242000 4.071027 6 7 8 9 10 6 H 0.000000 7 C 2.763717 0.000000 8 H 3.074200 2.171236 0.000000 9 H 2.599470 2.132415 1.747332 0.000000 10 C 3.399932 1.517556 2.852261 3.485697 0.000000 11 H 3.751294 1.087453 2.503123 2.401549 2.117903 12 H 2.540992 1.086384 3.049191 2.444407 2.137898 13 H 4.150106 2.189817 3.867506 4.310665 1.077478 14 C 3.720484 2.531429 2.905968 4.050434 1.315816 15 H 3.478724 2.816242 2.374486 3.762036 2.098490 16 H 4.621523 3.501365 3.928465 5.122719 2.083861 11 12 13 14 15 11 H 0.000000 12 H 1.743200 0.000000 13 H 2.525210 2.472768 0.000000 14 C 3.156521 3.267495 2.070348 0.000000 15 H 3.490871 3.630136 3.043615 1.071660 0.000000 16 H 4.040823 4.152635 2.399646 1.073826 1.821715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241558 0.716138 -0.031531 2 1 0 -2.906808 1.191445 -0.726738 3 1 0 -2.306387 1.044235 0.990278 4 6 0 -1.392392 -0.214951 -0.410636 5 6 0 -0.449061 -0.957329 0.503459 6 1 0 -1.356658 -0.513399 -1.445250 7 6 0 0.972914 -1.095862 -0.077054 8 1 0 -0.412867 -0.489032 1.480390 9 1 0 -0.834601 -1.965561 0.646621 10 6 0 1.746454 0.197989 -0.251870 11 1 0 1.555491 -1.742514 0.574866 12 1 0 0.901894 -1.603072 -1.035138 13 1 0 2.692346 0.079134 -0.753985 14 6 0 1.393143 1.386178 0.189437 15 1 0 0.454334 1.568681 0.672950 16 1 0 2.036253 2.237101 0.065173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5686261 2.4791466 1.9102978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5941811501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688814845 A.U. after 10 cycles Convg = 0.9219D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043827 0.000298142 -0.000296428 2 1 0.000008137 -0.000062216 -0.000029965 3 1 0.000015323 0.000269724 -0.000040381 4 6 -0.001088448 0.000687999 0.000024490 5 6 0.002684971 0.000980952 0.000408214 6 1 0.000170039 -0.000076806 -0.000320745 7 6 -0.002843340 -0.001987997 -0.001071837 8 1 -0.000539777 -0.000140527 -0.000485538 9 1 -0.000031832 -0.000578669 -0.000728713 10 6 0.003189777 0.002168527 0.000039367 11 1 -0.000166701 0.000890809 0.000319104 12 1 -0.000411171 -0.000628038 0.001425563 13 1 0.000079943 -0.000658091 -0.000761878 14 6 -0.000776775 -0.000910972 0.000416359 15 1 0.000664113 -0.000620170 0.001134300 16 1 -0.000998087 0.000367331 -0.000031913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189777 RMS 0.001013043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002231315 RMS 0.000694688 Search for a local minimum. Step number 37 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -1.03D-04 DEPred=-7.28D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.5540D+00 3.3575D-01 Trust test= 1.41D+00 RLast= 1.12D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00204 0.00410 0.00974 0.01811 0.02101 Eigenvalues --- 0.03175 0.03209 0.03237 0.03512 0.04103 Eigenvalues --- 0.04764 0.05707 0.06477 0.07252 0.09188 Eigenvalues --- 0.11485 0.12623 0.13110 0.14088 0.15998 Eigenvalues --- 0.16008 0.16027 0.16186 0.16673 0.21420 Eigenvalues --- 0.22551 0.25408 0.25870 0.31912 0.34730 Eigenvalues --- 0.35238 0.35328 0.35850 0.36192 0.36701 Eigenvalues --- 0.36780 0.36830 0.36927 0.40494 0.62137 Eigenvalues --- 0.64145 0.71719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 RFO step: Lambda=-5.40000398D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68845 -0.68845 Iteration 1 RMS(Cart)= 0.01413002 RMS(Int)= 0.00013475 Iteration 2 RMS(Cart)= 0.00018485 RMS(Int)= 0.00001759 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02808 -0.00001 0.00000 -0.00002 -0.00001 2.02807 R2 2.03174 -0.00008 -0.00008 0.00002 -0.00007 2.03167 R3 2.48679 0.00022 0.00001 0.00004 0.00005 2.48684 R4 2.85127 0.00120 -0.00042 0.00079 0.00037 2.85165 R5 2.03598 -0.00034 0.00007 -0.00001 0.00006 2.03604 R6 2.91423 0.00198 0.00274 -0.00121 0.00153 2.91575 R7 2.04842 0.00004 0.00016 0.00008 0.00024 2.04866 R8 2.05769 -0.00060 -0.00028 0.00002 -0.00026 2.05743 R9 2.86776 -0.00018 -0.00217 -0.00060 -0.00275 2.86502 R10 2.05499 -0.00003 0.00087 0.00011 0.00098 2.05597 R11 2.05297 0.00053 0.00057 0.00140 0.00200 2.05496 R12 4.13815 0.00042 0.00461 -0.00218 0.00239 4.14055 R13 4.04004 -0.00067 -0.00108 -0.00175 -0.00283 4.03721 R14 2.03614 -0.00115 0.00171 0.00045 0.00219 2.03833 R15 2.48653 -0.00027 -0.00034 -0.00006 -0.00040 2.48613 R16 2.02514 -0.00119 0.00001 -0.00008 -0.00007 2.02508 R17 2.02924 -0.00004 -0.00016 0.00001 -0.00015 2.02909 A1 2.02987 -0.00005 -0.00009 0.00002 -0.00008 2.02979 A2 2.12555 0.00006 0.00012 -0.00008 0.00004 2.12559 A3 2.12777 -0.00001 -0.00003 0.00008 0.00004 2.12781 A4 2.18589 -0.00006 0.00092 -0.00014 0.00078 2.18667 A5 2.08753 -0.00012 -0.00061 -0.00007 -0.00068 2.08685 A6 2.00948 0.00017 -0.00031 0.00014 -0.00017 2.00931 A7 1.97429 0.00111 0.00147 0.00016 0.00163 1.97592 A8 1.93298 -0.00053 -0.00119 -0.00004 -0.00123 1.93175 A9 1.89006 -0.00076 -0.00092 -0.00006 -0.00098 1.88908 A10 1.92547 0.00013 0.00217 -0.00070 0.00148 1.92694 A11 1.86794 -0.00003 -0.00102 0.00035 -0.00067 1.86727 A12 1.86852 0.00003 -0.00069 0.00032 -0.00037 1.86815 A13 2.02282 0.00223 0.00163 0.00100 0.00268 2.02549 A14 1.89835 -0.00077 -0.00150 0.00058 -0.00094 1.89741 A15 1.88982 0.00036 0.00074 0.00054 0.00128 1.89110 A16 2.48516 0.00160 -0.00029 0.00305 0.00271 2.48787 A17 1.87861 -0.00072 0.00302 -0.00084 0.00215 1.88076 A18 1.86094 -0.00069 -0.00478 0.00033 -0.00444 1.85650 A19 1.65464 -0.00014 0.00808 -0.00874 -0.00065 1.65399 A20 1.60003 -0.00090 -0.00447 0.00418 -0.00030 1.59972 A21 2.20730 0.00071 0.00016 0.00187 0.00205 2.20935 A22 1.65403 0.00010 -0.00206 0.00435 0.00226 1.65629 A23 2.46153 0.00149 0.00393 -0.00791 -0.00400 2.45753 A24 2.08475 -0.00184 -0.00382 -0.00022 -0.00410 2.08065 A25 2.14162 0.00004 -0.00025 -0.00017 -0.00043 2.14119 A26 2.11290 -0.00002 -0.00002 -0.00013 -0.00015 2.11275 A27 2.02853 -0.00002 0.00039 0.00028 0.00065 2.02918 D1 -3.11310 0.00009 -0.00289 0.00417 0.00129 -3.11182 D2 0.00122 -0.00017 -0.00291 0.00109 -0.00182 -0.00060 D3 0.03058 -0.00010 -0.00196 -0.00071 -0.00268 0.02791 D4 -3.13828 -0.00035 -0.00199 -0.00380 -0.00579 3.13912 D5 -2.37389 -0.00054 0.02693 -0.00485 0.02208 -2.35181 D6 -0.20198 0.00006 0.02998 -0.00568 0.02430 -0.17768 D7 1.84191 -0.00066 0.02792 -0.00535 0.02258 1.86449 D8 0.79389 -0.00029 0.02696 -0.00188 0.02507 0.81897 D9 2.96580 0.00030 0.03001 -0.00271 0.02729 2.99309 D10 -1.27349 -0.00041 0.02795 -0.00238 0.02557 -1.24792 D11 1.14451 0.00084 0.00438 0.01333 0.01771 1.16222 D12 -3.02021 0.00085 0.00829 0.01337 0.02167 -2.99854 D13 -1.00442 -0.00017 0.00224 0.01436 0.01661 -0.98781 D14 1.06609 0.00040 -0.00566 0.02677 0.02111 1.08719 D15 -1.03148 0.00061 0.00317 0.01380 0.01697 -1.01451 D16 1.08699 0.00063 0.00709 0.01384 0.02093 1.10791 D17 3.10277 -0.00040 0.00104 0.01483 0.01587 3.11864 D18 -1.10990 0.00017 -0.00686 0.02723 0.02037 -1.08954 D19 -3.05849 0.00053 0.00343 0.01358 0.01701 -3.04148 D20 -0.94003 0.00054 0.00735 0.01363 0.02097 -0.91906 D21 1.07576 -0.00048 0.00129 0.01461 0.01591 1.09167 D22 -3.13692 0.00009 -0.00660 0.02702 0.02041 -3.11651 D23 0.15645 0.00018 0.00572 -0.02130 -0.01560 0.14085 D24 -1.97254 0.00021 0.00426 -0.02209 -0.01786 -1.99040 D25 -0.08064 0.00040 0.01414 0.00312 0.01729 -0.06335 D26 3.07937 0.00054 0.00776 0.00406 0.01185 3.09122 D27 0.52671 0.00105 0.01285 0.01055 0.02335 0.55006 D28 -2.59646 0.00119 0.00647 0.01149 0.01791 -2.57855 D29 3.11325 -0.00003 0.00533 0.00061 0.00595 3.11920 D30 -0.00992 0.00012 -0.00105 0.00154 0.00051 -0.00941 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.074861 0.001800 NO RMS Displacement 0.014142 0.001200 NO Predicted change in Energy=-6.011679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957314 1.318071 -4.114234 2 1 0 -2.923961 1.526783 -4.531132 3 1 0 -1.247724 0.846069 -4.769644 4 6 0 -1.657900 1.625322 -2.870150 5 6 0 -0.316660 1.401936 -2.215678 6 1 0 -2.397634 2.099951 -2.246961 7 6 0 -0.423435 0.787094 -0.804556 8 1 0 0.320338 0.792277 -2.846417 9 1 0 0.173785 2.367702 -2.105569 10 6 0 -0.957994 -0.629903 -0.734344 11 1 0 0.563060 0.792745 -0.345780 12 1 0 -1.048601 1.435321 -0.195050 13 1 0 -1.113315 -0.994008 0.269030 14 6 0 -1.196135 -1.429463 -1.751597 15 1 0 -1.079952 -1.119460 -2.770801 16 1 0 -1.533055 -2.437184 -1.596941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073207 0.000000 3 H 1.075113 1.824837 0.000000 4 C 1.315977 2.090809 2.093695 0.000000 5 C 2.510635 3.489260 2.774637 1.509026 0.000000 6 H 2.071696 2.413085 3.042769 1.077424 2.195144 7 C 3.686284 4.548312 4.050291 2.548177 1.542951 8 H 2.659232 3.728705 2.482038 2.146614 1.084104 9 H 3.110955 4.023249 3.381324 2.119147 1.088744 10 C 4.027021 4.788729 4.306516 3.183956 2.595001 11 H 4.563934 5.496845 4.780414 3.463855 2.154424 12 H 4.024861 4.725140 4.616684 2.750182 2.149369 13 H 5.027031 5.716151 5.365834 4.124550 3.542454 14 C 3.702754 4.410282 3.780120 3.285742 3.000944 15 H 2.918241 3.674471 2.808349 2.806728 2.692251 16 H 4.540782 5.124172 4.574626 4.259179 4.074469 6 7 8 9 10 6 H 0.000000 7 C 2.775174 0.000000 8 H 3.075179 2.173113 0.000000 9 H 2.589185 2.132517 1.747083 0.000000 10 C 3.436958 1.516102 2.849137 3.485229 0.000000 11 H 3.753530 1.087970 2.512390 2.393508 2.118611 12 H 2.544006 1.087441 3.052416 2.452273 2.136399 13 H 4.189543 2.191083 3.866805 4.312359 1.078636 14 C 3.761083 2.531220 2.904212 4.052214 1.315602 15 H 3.517855 2.816396 2.370921 3.764929 2.098022 16 H 4.664292 3.500729 3.927553 5.124347 2.083515 11 12 13 14 15 11 H 0.000000 12 H 1.741572 0.000000 13 H 2.526006 2.474106 0.000000 14 C 3.163747 3.263677 2.068674 0.000000 15 H 3.498106 3.628000 3.042601 1.071624 0.000000 16 H 4.048647 4.146841 2.395994 1.073749 1.821990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235508 0.727573 -0.034055 2 1 0 -2.908575 1.192942 -0.728450 3 1 0 -2.280385 1.078870 0.981052 4 6 0 -1.403350 -0.221804 -0.405532 5 6 0 -0.451602 -0.953621 0.508676 6 1 0 -1.391741 -0.546639 -1.432757 7 6 0 0.967862 -1.095906 -0.079180 8 1 0 -0.411846 -0.476394 1.481279 9 1 0 -0.834392 -1.961090 0.663090 10 6 0 1.749830 0.191651 -0.250325 11 1 0 1.548065 -1.753450 0.564776 12 1 0 0.891477 -1.597937 -1.040770 13 1 0 2.696127 0.069967 -0.753485 14 6 0 1.402098 1.383883 0.183813 15 1 0 0.467121 1.571709 0.672603 16 1 0 2.048163 2.231371 0.052283 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5632324 2.4746237 1.9063180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4835006693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688908360 A.U. after 10 cycles Convg = 0.6504D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229932 0.000528376 -0.000317728 2 1 -0.000012370 -0.000107670 -0.000004543 3 1 -0.000032827 0.000091981 -0.000002115 4 6 -0.001064545 0.000703187 0.000159269 5 6 0.002439680 0.000858763 0.000311691 6 1 0.000122641 -0.000322223 -0.000182638 7 6 -0.002053511 -0.000970222 -0.000298228 8 1 -0.000499365 -0.000212509 -0.000185920 9 1 -0.000016044 -0.000495718 -0.000701716 10 6 0.001840698 0.001390851 0.000834010 11 1 -0.000327462 0.000573939 -0.000007515 12 1 -0.000249017 -0.000912432 0.000756021 13 1 0.000312566 0.000055587 -0.001320601 14 6 -0.000102745 -0.000915000 0.000038860 15 1 0.000194741 -0.000538531 0.001012758 16 1 -0.000782373 0.000271621 -0.000091605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439680 RMS 0.000764089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001873517 RMS 0.000555381 Search for a local minimum. Step number 38 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 DE= -9.35D-05 DEPred=-6.01D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 9.99D-02 DXNew= 4.5540D+00 2.9982D-01 Trust test= 1.56D+00 RLast= 9.99D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00538 0.01042 0.01767 0.01880 Eigenvalues --- 0.03161 0.03191 0.03226 0.03405 0.04134 Eigenvalues --- 0.04765 0.05834 0.06054 0.07071 0.09200 Eigenvalues --- 0.11099 0.12629 0.13133 0.13795 0.16001 Eigenvalues --- 0.16015 0.16043 0.16182 0.16669 0.20188 Eigenvalues --- 0.22499 0.23382 0.25820 0.31914 0.34135 Eigenvalues --- 0.35184 0.35603 0.35906 0.36214 0.36695 Eigenvalues --- 0.36821 0.36842 0.37325 0.39616 0.52045 Eigenvalues --- 0.63080 0.70201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 RFO step: Lambda=-4.71685679D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.42339 -3.47119 1.04780 Iteration 1 RMS(Cart)= 0.02962382 RMS(Int)= 0.00097367 Iteration 2 RMS(Cart)= 0.00194702 RMS(Int)= 0.00027587 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00027587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02807 -0.00001 -0.00003 0.00010 0.00007 2.02813 R2 2.03167 -0.00006 -0.00004 -0.00007 -0.00011 2.03156 R3 2.48684 0.00014 0.00010 0.00019 0.00029 2.48713 R4 2.85165 0.00096 0.00153 0.00003 0.00156 2.85321 R5 2.03604 -0.00033 0.00004 -0.00028 -0.00023 2.03580 R6 2.91575 0.00134 -0.00046 0.00094 0.00048 2.91623 R7 2.04866 -0.00007 0.00034 -0.00017 0.00017 2.04883 R8 2.05743 -0.00052 -0.00022 -0.00035 -0.00057 2.05686 R9 2.86502 0.00035 -0.00335 -0.00053 -0.00381 2.86121 R10 2.05597 -0.00030 0.00104 -0.00046 0.00059 2.05655 R11 2.05496 0.00001 0.00398 -0.00065 0.00390 2.05887 R12 4.14055 -0.00003 -0.00121 -0.00191 -0.00340 4.13714 R13 4.03721 -0.00061 -0.00523 -0.00259 -0.00802 4.02919 R14 2.03833 -0.00153 0.00271 -0.00186 0.00112 2.03944 R15 2.48613 0.00010 -0.00046 0.00019 -0.00026 2.48586 R16 2.02508 -0.00110 -0.00018 -0.00047 -0.00065 2.02443 R17 2.02909 -0.00002 -0.00012 -0.00004 -0.00016 2.02893 A1 2.02979 -0.00005 -0.00005 0.00001 -0.00005 2.02974 A2 2.12559 0.00004 -0.00010 0.00016 0.00005 2.12564 A3 2.12781 0.00000 0.00015 -0.00014 0.00000 2.12780 A4 2.18667 -0.00014 0.00050 -0.00067 -0.00018 2.18649 A5 2.08685 -0.00001 -0.00073 0.00061 -0.00012 2.08673 A6 2.00931 0.00014 0.00006 0.00029 0.00034 2.00965 A7 1.97592 0.00060 0.00171 0.00033 0.00204 1.97796 A8 1.93175 -0.00024 -0.00118 -0.00078 -0.00195 1.92979 A9 1.88908 -0.00056 -0.00098 -0.00196 -0.00294 1.88614 A10 1.92694 0.00006 0.00027 -0.00005 0.00022 1.92717 A11 1.86727 0.00011 -0.00006 0.00216 0.00210 1.86937 A12 1.86815 0.00000 0.00015 0.00036 0.00051 1.86867 A13 2.02549 0.00187 0.00400 0.00077 0.00528 2.03077 A14 1.89741 -0.00071 0.00000 -0.00115 -0.00117 1.89624 A15 1.89110 0.00021 0.00197 0.00144 0.00336 1.89446 A16 2.48787 0.00134 0.00701 0.00235 0.00895 2.49683 A17 1.88076 -0.00056 0.00063 0.00031 0.00079 1.88156 A18 1.85650 -0.00032 -0.00348 -0.00028 -0.00358 1.85292 A19 1.65399 -0.00012 -0.01387 -0.00963 -0.02320 1.63079 A20 1.59972 -0.00072 0.00607 0.00742 0.01314 1.61286 A21 2.20935 0.00074 0.00473 0.00214 0.00774 2.21709 A22 1.65629 0.00000 0.00861 0.00842 0.01676 1.67305 A23 2.45753 0.00120 -0.01568 -0.01134 -0.02710 2.43043 A24 2.08065 -0.00138 -0.00411 -0.00203 -0.00661 2.07404 A25 2.14119 0.00012 -0.00066 0.00017 -0.00048 2.14071 A26 2.11275 0.00001 -0.00035 -0.00011 -0.00044 2.11230 A27 2.02918 -0.00013 0.00099 -0.00007 0.00094 2.03012 D1 -3.11182 -0.00001 0.00751 -0.01317 -0.00567 -3.11748 D2 -0.00060 -0.00016 0.00001 -0.00359 -0.00358 -0.00418 D3 0.02791 0.00001 -0.00350 0.00329 -0.00022 0.02769 D4 3.13912 -0.00014 -0.01100 0.01287 0.00187 3.14099 D5 -2.35181 -0.00044 0.01252 -0.00638 0.00614 -2.34567 D6 -0.17768 -0.00009 0.01326 -0.00681 0.00645 -0.17123 D7 1.86449 -0.00056 0.01222 -0.00797 0.00425 1.86874 D8 0.81897 -0.00029 0.01974 -0.01559 0.00414 0.82311 D9 2.99309 0.00005 0.02047 -0.01602 0.00445 2.99754 D10 -1.24792 -0.00042 0.01943 -0.01718 0.00225 -1.24567 D11 1.16222 0.00060 0.03626 0.01089 0.04696 1.20919 D12 -2.99854 0.00062 0.03988 0.01093 0.05079 -2.94775 D13 -0.98781 -0.00002 0.03684 0.01076 0.04774 -0.94008 D14 1.08719 0.00038 0.05975 0.03044 0.09026 1.17745 D15 -1.01451 0.00042 0.03630 0.01172 0.04784 -0.96667 D16 1.10791 0.00045 0.03993 0.01176 0.05167 1.15958 D17 3.11864 -0.00020 0.03688 0.01159 0.04861 -3.11593 D18 -1.08954 0.00020 0.05979 0.03127 0.09113 -0.99841 D19 -3.04148 0.00033 0.03601 0.01009 0.04592 -2.99556 D20 -0.91906 0.00035 0.03964 0.01013 0.04975 -0.86930 D21 1.09167 -0.00029 0.03660 0.00996 0.04670 1.13837 D22 -3.11651 0.00011 0.05951 0.02964 0.08922 -3.02729 D23 0.14085 0.00007 -0.04650 -0.03007 -0.07667 0.06418 D24 -1.99040 0.00015 -0.04976 -0.02933 -0.07940 -2.06980 D25 -0.06335 0.00008 0.02039 0.00255 0.02377 -0.03958 D26 3.09122 0.00035 0.01691 0.00400 0.02174 3.11296 D27 0.55006 0.00068 0.03703 0.01065 0.04677 0.59683 D28 -2.57855 0.00095 0.03356 0.01210 0.04474 -2.53381 D29 3.11920 -0.00013 0.00631 -0.00091 0.00549 3.12469 D30 -0.00941 0.00015 0.00284 0.00053 0.00346 -0.00595 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.139910 0.001800 NO RMS Displacement 0.030029 0.001200 NO Predicted change in Energy=-6.752538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952379 1.331339 -4.121792 2 1 0 -2.915358 1.549440 -4.542447 3 1 0 -1.248388 0.843279 -4.771359 4 6 0 -1.652664 1.641213 -2.878269 5 6 0 -0.317292 1.398611 -2.216774 6 1 0 -2.387251 2.130616 -2.260658 7 6 0 -0.436764 0.786368 -0.805262 8 1 0 0.312399 0.779330 -2.845629 9 1 0 0.184886 2.358154 -2.108115 10 6 0 -0.930028 -0.643255 -0.732254 11 1 0 0.538862 0.826722 -0.324762 12 1 0 -1.095041 1.417002 -0.208609 13 1 0 -1.039277 -1.021417 0.272629 14 6 0 -1.203245 -1.439623 -1.742992 15 1 0 -1.130461 -1.123548 -2.763992 16 1 0 -1.524495 -2.450976 -1.579539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073241 0.000000 3 H 1.075055 1.824789 0.000000 4 C 1.316131 2.091006 2.093783 0.000000 5 C 2.511400 3.490194 2.775111 1.509852 0.000000 6 H 2.071661 2.413135 3.042674 1.077301 2.196017 7 C 3.686930 4.548874 4.048691 2.550790 1.543204 8 H 2.657542 3.727020 2.479634 2.146015 1.084195 9 H 3.110811 4.023867 3.382601 2.117483 1.088445 10 C 4.053788 4.823590 4.315728 3.216578 2.597780 11 H 4.569285 5.499348 4.792366 3.462165 2.154012 12 H 4.006915 4.702472 4.601235 2.736475 2.153591 13 H 5.067559 5.771823 5.381695 4.170611 3.546114 14 C 3.728019 4.438781 3.792715 3.313967 3.010806 15 H 2.923293 3.673367 2.812800 2.815965 2.705915 16 H 4.577341 5.168816 4.595223 4.295246 4.084449 6 7 8 9 10 6 H 0.000000 7 C 2.780213 0.000000 8 H 3.075106 2.173566 0.000000 9 H 2.586683 2.134100 1.747247 0.000000 10 C 3.486241 1.514087 2.834383 3.484893 0.000000 11 H 3.742990 1.088281 2.531463 2.377169 2.117668 12 H 2.527837 1.089506 3.056368 2.476308 2.132156 13 H 4.262616 2.189283 3.846200 4.311382 1.079227 14 C 3.796901 2.534140 2.904606 4.059967 1.315463 15 H 3.524550 2.822342 2.389447 3.779228 2.097335 16 H 4.711609 3.501865 3.925818 5.131190 2.083060 11 12 13 14 15 11 H 0.000000 12 H 1.741138 0.000000 13 H 2.502602 2.486078 0.000000 14 C 3.191024 3.244433 2.065069 0.000000 15 H 3.541191 3.603558 3.039706 1.071280 0.000000 16 H 4.071267 4.126152 2.389477 1.073664 1.822157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242890 0.734787 -0.030949 2 1 0 -2.921544 1.194721 -0.723580 3 1 0 -2.270808 1.102830 0.978757 4 6 0 -1.419873 -0.223838 -0.399571 5 6 0 -0.456089 -0.944261 0.512439 6 1 0 -1.424183 -0.564195 -1.421684 7 6 0 0.957117 -1.095533 -0.088764 8 1 0 -0.405897 -0.453330 1.477812 9 1 0 -0.840124 -1.948127 0.684149 10 6 0 1.767255 0.175803 -0.229623 11 1 0 1.526522 -1.786104 0.530302 12 1 0 0.868883 -1.567166 -1.066926 13 1 0 2.732460 0.034916 -0.691425 14 6 0 1.423185 1.382343 0.165750 15 1 0 0.475014 1.594256 0.617089 16 1 0 2.087454 2.216395 0.039820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5966280 2.4478041 1.8890976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1908520234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689069109 A.U. after 10 cycles Convg = 0.5946D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067887 0.000089643 -0.000063086 2 1 0.000091829 0.000140163 -0.000066764 3 1 0.000030746 0.000161940 -0.000047271 4 6 -0.000963181 -0.000020749 0.000239354 5 6 0.001599312 0.000859818 -0.000138725 6 1 0.000095126 -0.000244764 -0.000110928 7 6 -0.001220467 0.000223023 0.000831139 8 1 -0.000337713 -0.000224158 0.000115699 9 1 0.000098313 -0.000398690 -0.000376395 10 6 0.000114927 0.000204197 0.001476102 11 1 -0.000454038 0.000285583 -0.000289952 12 1 0.000595138 -0.001165957 -0.000188077 13 1 0.000285537 0.000715083 -0.001356869 14 6 0.000539268 -0.000442071 -0.000527221 15 1 -0.000203084 -0.000290967 0.000587207 16 1 -0.000339600 0.000107908 -0.000084213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599312 RMS 0.000565265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001320078 RMS 0.000324641 Search for a local minimum. Step number 39 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 DE= -1.61D-04 DEPred=-6.75D-05 R= 2.38D+00 SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.5540D+00 7.6661D-01 Trust test= 2.38D+00 RLast= 2.56D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00120 0.00612 0.00996 0.01688 0.01891 Eigenvalues --- 0.03156 0.03208 0.03236 0.03348 0.04127 Eigenvalues --- 0.04756 0.05250 0.05974 0.06837 0.09170 Eigenvalues --- 0.10774 0.12639 0.13356 0.13902 0.16002 Eigenvalues --- 0.16018 0.16068 0.16169 0.16694 0.19494 Eigenvalues --- 0.22369 0.22707 0.26144 0.32026 0.33638 Eigenvalues --- 0.35197 0.35633 0.36011 0.36267 0.36692 Eigenvalues --- 0.36801 0.36839 0.37471 0.39304 0.48099 Eigenvalues --- 0.63082 0.69973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 RFO step: Lambda=-1.78841712D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37875 0.72607 -2.24441 1.13959 Iteration 1 RMS(Cart)= 0.02911537 RMS(Int)= 0.00071296 Iteration 2 RMS(Cart)= 0.00110037 RMS(Int)= 0.00042513 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00042513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042513 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02813 -0.00003 0.00001 0.00002 0.00003 2.02816 R2 2.03156 -0.00002 0.00002 -0.00001 0.00001 2.03157 R3 2.48713 0.00003 0.00015 0.00008 0.00022 2.48735 R4 2.85321 0.00064 0.00169 0.00064 0.00233 2.85553 R5 2.03580 -0.00024 -0.00013 -0.00029 -0.00042 2.03538 R6 2.91623 0.00061 -0.00266 0.00160 -0.00106 2.91517 R7 2.04883 -0.00014 0.00007 -0.00019 -0.00012 2.04871 R8 2.05686 -0.00034 -0.00004 -0.00050 -0.00054 2.05632 R9 2.86121 0.00057 -0.00088 -0.00114 -0.00186 2.85935 R10 2.05655 -0.00052 -0.00014 -0.00040 -0.00054 2.05601 R11 2.05887 -0.00081 0.00275 -0.00301 0.00067 2.05954 R12 4.13714 -0.00040 -0.00627 -0.00084 -0.00753 4.12962 R13 4.02919 -0.00056 -0.00439 -0.00270 -0.00748 4.02171 R14 2.03944 -0.00132 0.00002 -0.00134 -0.00087 2.03858 R15 2.48586 0.00040 0.00002 0.00014 0.00017 2.48603 R16 2.02443 -0.00066 -0.00034 -0.00042 -0.00076 2.02367 R17 2.02893 -0.00001 0.00004 -0.00003 0.00001 2.02894 A1 2.02974 -0.00003 0.00004 -0.00006 -0.00002 2.02972 A2 2.12564 0.00003 -0.00014 0.00025 0.00010 2.12574 A3 2.12780 0.00000 0.00010 -0.00018 -0.00008 2.12772 A4 2.18649 -0.00014 -0.00073 -0.00061 -0.00134 2.18515 A5 2.08673 0.00003 0.00021 0.00014 0.00035 2.08708 A6 2.00965 0.00010 0.00045 0.00040 0.00084 2.01049 A7 1.97796 0.00000 0.00015 -0.00004 0.00010 1.97806 A8 1.92979 0.00002 -0.00014 -0.00122 -0.00134 1.92845 A9 1.88614 -0.00008 -0.00067 0.00093 0.00025 1.88639 A10 1.92717 0.00001 -0.00188 -0.00033 -0.00221 1.92496 A11 1.86937 0.00007 0.00175 0.00080 0.00254 1.87192 A12 1.86867 -0.00002 0.00093 -0.00003 0.00091 1.86958 A13 2.03077 0.00076 0.00225 0.00012 0.00337 2.03415 A14 1.89624 -0.00039 0.00100 -0.00209 -0.00109 1.89515 A15 1.89446 0.00019 0.00146 0.00223 0.00361 1.89807 A16 2.49683 0.00047 0.00686 -0.00040 0.00558 2.50240 A17 1.88156 -0.00018 -0.00231 0.00163 -0.00096 1.88059 A18 1.85292 -0.00013 0.00166 -0.00260 -0.00073 1.85219 A19 1.63079 0.00008 -0.02288 0.00316 -0.01928 1.61151 A20 1.61286 -0.00034 0.01204 -0.00137 0.01024 1.62310 A21 2.21709 0.00030 0.00493 -0.00066 0.00556 2.22265 A22 1.67305 -0.00010 0.01225 -0.00087 0.01111 1.68416 A23 2.43043 0.00047 -0.02119 0.00094 -0.02017 2.41026 A24 2.07404 -0.00038 -0.00071 -0.00025 -0.00140 2.07264 A25 2.14071 0.00014 -0.00024 0.00028 0.00006 2.14078 A26 2.11230 0.00002 -0.00031 0.00004 -0.00025 2.11205 A27 2.03012 -0.00016 0.00044 -0.00034 0.00012 2.03024 D1 -3.11748 0.00025 0.00405 0.00319 0.00724 -3.11024 D2 -0.00418 0.00005 0.00145 0.00001 0.00146 -0.00272 D3 0.02769 -0.00005 0.00021 0.00064 0.00084 0.02854 D4 3.14099 -0.00024 -0.00239 -0.00255 -0.00494 3.13605 D5 -2.34567 -0.00034 -0.01785 -0.01488 -0.03274 -2.37841 D6 -0.17123 -0.00032 -0.02034 -0.01631 -0.03664 -0.20787 D7 1.86874 -0.00038 -0.01967 -0.01648 -0.03614 1.83260 D8 0.82311 -0.00015 -0.01535 -0.01182 -0.02718 0.79593 D9 2.99754 -0.00013 -0.01783 -0.01325 -0.03107 2.96647 D10 -1.24567 -0.00019 -0.01716 -0.01341 -0.03058 -1.27625 D11 1.20919 0.00022 0.03011 -0.00269 0.02708 1.23627 D12 -2.94775 0.00021 0.02945 -0.00211 0.02732 -2.92042 D13 -0.94008 -0.00005 0.03272 -0.00510 0.02779 -0.91228 D14 1.17745 0.00016 0.06686 -0.00445 0.06257 1.24002 D15 -0.96667 0.00020 0.03162 -0.00079 0.03050 -0.93617 D16 1.15958 0.00018 0.03095 -0.00020 0.03074 1.19032 D17 -3.11593 -0.00007 0.03423 -0.00320 0.03121 -3.08472 D18 -0.99841 0.00014 0.06837 -0.00255 0.06599 -0.93242 D19 -2.99556 0.00017 0.03051 -0.00104 0.02915 -2.96641 D20 -0.86930 0.00016 0.02985 -0.00045 0.02939 -0.83991 D21 1.13837 -0.00010 0.03313 -0.00344 0.02986 1.16823 D22 -3.02729 0.00011 0.06727 -0.00279 0.06464 -2.96266 D23 0.06418 -0.00003 -0.05574 -0.00006 -0.05577 0.00841 D24 -2.06980 0.00011 -0.05685 0.00132 -0.05591 -2.12571 D25 -0.03958 -0.00003 0.00471 0.00081 0.00684 -0.03275 D26 3.11296 0.00024 0.00848 0.00275 0.01256 3.12551 D27 0.59683 -0.00002 0.02224 -0.00089 0.02002 0.61685 D28 -2.53381 0.00025 0.02602 0.00105 0.02574 -2.50807 D29 3.12469 -0.00015 -0.00016 -0.00177 -0.00191 3.12279 D30 -0.00595 0.00012 0.00361 0.00017 0.00381 -0.00214 Item Value Threshold Converged? Maximum Force 0.001320 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.121192 0.001800 NO RMS Displacement 0.029568 0.001200 NO Predicted change in Energy=-3.494161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942798 1.355125 -4.137482 2 1 0 -2.902628 1.579791 -4.561895 3 1 0 -1.229457 0.889190 -4.793075 4 6 0 -1.655202 1.637744 -2.884515 5 6 0 -0.320492 1.391365 -2.220270 6 1 0 -2.396902 2.109578 -2.262141 7 6 0 -0.443918 0.786056 -0.806724 8 1 0 0.304168 0.763083 -2.845087 9 1 0 0.187792 2.348110 -2.118401 10 6 0 -0.908723 -0.651562 -0.724886 11 1 0 0.525251 0.849725 -0.316428 12 1 0 -1.121774 1.404558 -0.218713 13 1 0 -0.975145 -1.032657 0.282136 14 6 0 -1.212506 -1.450277 -1.725107 15 1 0 -1.184577 -1.132515 -2.747375 16 1 0 -1.519587 -2.464061 -1.549859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073255 0.000000 3 H 1.075060 1.824795 0.000000 4 C 1.316249 2.091181 2.093847 0.000000 5 C 2.511751 3.490866 2.774478 1.511084 0.000000 6 H 2.071790 2.413567 3.042680 1.077078 2.197513 7 C 3.696543 4.558134 4.064321 2.551431 1.542643 8 H 2.658882 3.728000 2.482452 2.146093 1.084129 9 H 3.098729 4.013935 3.360197 2.118532 1.088159 10 C 4.091688 4.865925 4.361989 3.234524 2.599181 11 H 4.576805 5.505211 4.808423 3.459830 2.152503 12 H 4.004157 4.697380 4.604562 2.728630 2.156029 13 H 5.115748 5.831356 5.432858 4.197761 3.544925 14 C 3.771361 4.481651 3.858215 3.328075 3.019240 15 H 2.948839 3.687925 2.876490 2.813295 2.719275 16 H 4.632611 5.228566 4.674069 4.315611 4.092871 6 7 8 9 10 6 H 0.000000 7 C 2.772021 0.000000 8 H 3.073867 2.171425 0.000000 9 H 2.599655 2.135315 1.747549 0.000000 10 C 3.493096 1.513104 2.822689 3.484575 0.000000 11 H 3.729881 1.087995 2.539784 2.367730 2.115888 12 H 2.509702 1.089859 3.056574 2.492804 2.128199 13 H 4.285835 2.185299 3.826336 4.306343 1.078768 14 C 3.789957 2.536797 2.907510 4.067341 1.315551 15 H 3.495190 2.827652 2.412302 3.793911 2.097111 16 H 4.711178 3.503223 3.926596 5.137643 2.083000 11 12 13 14 15 11 H 0.000000 12 H 1.740713 0.000000 13 H 2.480490 2.492462 0.000000 14 C 3.208456 3.229171 2.063922 0.000000 15 H 3.572435 3.582572 3.038383 1.070880 0.000000 16 H 4.084592 4.110526 2.387790 1.073670 1.821892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265058 0.727283 -0.024522 2 1 0 -2.947281 1.185625 -0.714719 3 1 0 -2.309145 1.076277 0.991359 4 6 0 -1.423710 -0.212124 -0.401560 5 6 0 -0.459438 -0.934875 0.510133 6 1 0 -1.414961 -0.537157 -1.428387 7 6 0 0.950515 -1.094679 -0.095047 8 1 0 -0.401649 -0.438003 1.471962 9 1 0 -0.849057 -1.934993 0.689162 10 6 0 1.783288 0.163315 -0.210905 11 1 0 1.508344 -1.807287 0.508897 12 1 0 0.858472 -1.542953 -1.084174 13 1 0 2.762104 0.001886 -0.634698 14 6 0 1.444905 1.380918 0.154624 15 1 0 0.484324 1.614758 0.566189 16 1 0 2.125838 2.202814 0.038070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6552346 2.4129616 1.8714147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9174842196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689132478 A.U. after 10 cycles Convg = 0.7479D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151337 0.000239683 -0.000128769 2 1 0.000014081 -0.000042957 0.000014925 3 1 -0.000034192 -0.000039942 0.000029122 4 6 -0.000319925 0.000065031 0.000073593 5 6 0.000511302 0.000277333 -0.000362231 6 1 -0.000003991 -0.000245109 -0.000012506 7 6 -0.000597762 0.000419361 0.001183446 8 1 -0.000159787 -0.000108252 0.000059342 9 1 -0.000033408 -0.000228685 -0.000207141 10 6 -0.000353849 -0.000284796 0.001408154 11 1 -0.000320530 0.000210271 -0.000199973 12 1 0.000889195 -0.000778881 -0.000428993 13 1 0.000087301 0.000478114 -0.000991150 14 6 0.000270480 0.000038009 -0.000494306 15 1 -0.000089873 -0.000026086 0.000108906 16 1 -0.000010379 0.000026906 -0.000052421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408154 RMS 0.000416700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000806945 RMS 0.000204900 Search for a local minimum. Step number 40 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 DE= -6.34D-05 DEPred=-3.49D-05 R= 1.81D+00 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.5540D+00 5.6410D-01 Trust test= 1.81D+00 RLast= 1.88D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00145 0.00458 0.00838 0.01701 0.01852 Eigenvalues --- 0.03144 0.03164 0.03234 0.03506 0.04076 Eigenvalues --- 0.04750 0.05101 0.05765 0.06840 0.09161 Eigenvalues --- 0.10442 0.12690 0.13489 0.14086 0.16002 Eigenvalues --- 0.16017 0.16077 0.16129 0.16731 0.20196 Eigenvalues --- 0.22254 0.23381 0.26682 0.31807 0.32930 Eigenvalues --- 0.35209 0.35638 0.35680 0.36123 0.36663 Eigenvalues --- 0.36731 0.36833 0.36871 0.39224 0.45058 Eigenvalues --- 0.63063 0.68884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-6.36572022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46297 -0.65347 -0.71406 1.52260 -0.61805 Iteration 1 RMS(Cart)= 0.01386395 RMS(Int)= 0.00028693 Iteration 2 RMS(Cart)= 0.00023939 RMS(Int)= 0.00025774 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00025774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02816 -0.00003 0.00001 -0.00009 -0.00008 2.02808 R2 2.03157 -0.00002 0.00001 0.00001 0.00002 2.03159 R3 2.48735 0.00002 0.00001 -0.00003 -0.00001 2.48734 R4 2.85553 0.00018 0.00007 0.00059 0.00066 2.85620 R5 2.03538 -0.00011 -0.00014 -0.00012 -0.00026 2.03512 R6 2.91517 0.00047 0.00049 0.00057 0.00107 2.91624 R7 2.04871 -0.00006 -0.00017 0.00002 -0.00015 2.04856 R8 2.05632 -0.00024 -0.00015 -0.00044 -0.00059 2.05573 R9 2.85935 0.00020 0.00040 -0.00044 -0.00014 2.85921 R10 2.05601 -0.00036 -0.00046 -0.00025 -0.00072 2.05530 R11 2.05954 -0.00080 -0.00173 -0.00051 -0.00280 2.05674 R12 4.12962 -0.00026 -0.00086 0.00088 0.00028 4.12990 R13 4.02171 -0.00037 -0.00034 -0.00137 -0.00149 4.02023 R14 2.03858 -0.00081 -0.00106 -0.00052 -0.00186 2.03672 R15 2.48603 0.00027 0.00018 0.00003 0.00021 2.48624 R16 2.02367 -0.00011 -0.00016 0.00021 0.00005 2.02372 R17 2.02894 -0.00003 0.00003 -0.00008 -0.00006 2.02889 A1 2.02972 -0.00001 -0.00001 -0.00002 -0.00003 2.02969 A2 2.12574 0.00001 0.00011 -0.00010 0.00002 2.12575 A3 2.12772 0.00000 -0.00010 0.00012 0.00002 2.12774 A4 2.18515 -0.00015 -0.00047 -0.00077 -0.00124 2.18391 A5 2.08708 0.00006 0.00025 0.00023 0.00048 2.08757 A6 2.01049 0.00009 0.00020 0.00060 0.00080 2.01130 A7 1.97806 -0.00004 -0.00050 -0.00009 -0.00059 1.97748 A8 1.92845 -0.00003 -0.00020 -0.00056 -0.00077 1.92768 A9 1.88639 0.00000 0.00074 0.00021 0.00095 1.88734 A10 1.92496 0.00000 -0.00045 -0.00027 -0.00072 1.92423 A11 1.87192 0.00008 0.00047 0.00073 0.00120 1.87311 A12 1.86958 -0.00001 0.00004 0.00004 0.00007 1.86965 A13 2.03415 -0.00022 -0.00040 -0.00139 -0.00233 2.03181 A14 1.89515 -0.00001 -0.00078 0.00070 -0.00007 1.89508 A15 1.89807 0.00033 0.00054 0.00111 0.00170 1.89977 A16 2.50240 -0.00042 -0.00184 -0.00186 -0.00323 2.49917 A17 1.88059 0.00007 0.00016 0.00078 0.00110 1.88169 A18 1.85219 -0.00022 0.00007 -0.00074 -0.00082 1.85137 A19 1.61151 0.00027 0.00333 0.00654 0.00961 1.62112 A20 1.62310 -0.00001 -0.00150 -0.00579 -0.00700 1.61610 A21 2.22265 -0.00029 -0.00061 -0.00269 -0.00410 2.21855 A22 1.68416 0.00008 -0.00194 -0.00485 -0.00659 1.67757 A23 2.41026 -0.00011 0.00297 0.00618 0.00919 2.41945 A24 2.07264 0.00015 0.00089 0.00137 0.00261 2.07525 A25 2.14078 -0.00001 0.00028 -0.00041 -0.00014 2.14063 A26 2.11205 0.00005 0.00009 0.00042 0.00050 2.11255 A27 2.03024 -0.00005 -0.00037 -0.00001 -0.00039 2.02986 D1 -3.11024 -0.00004 0.00068 -0.00205 -0.00137 -3.11161 D2 -0.00272 -0.00003 0.00039 -0.00008 0.00032 -0.00240 D3 0.02854 0.00004 0.00109 0.00035 0.00144 0.02997 D4 3.13605 0.00005 0.00081 0.00232 0.00312 3.13918 D5 -2.37841 -0.00007 -0.01213 -0.01036 -0.02249 -2.40090 D6 -0.20787 -0.00012 -0.01326 -0.01122 -0.02448 -0.23235 D7 1.83260 -0.00015 -0.01290 -0.01136 -0.02426 1.80833 D8 0.79593 -0.00008 -0.01185 -0.01225 -0.02410 0.77183 D9 2.96647 -0.00013 -0.01298 -0.01311 -0.02609 2.94038 D10 -1.27625 -0.00016 -0.01262 -0.01325 -0.02588 -1.30213 D11 1.23627 0.00005 -0.00850 0.00014 -0.00817 1.22810 D12 -2.92042 -0.00001 -0.00918 0.00075 -0.00842 -2.92884 D13 -0.91228 -0.00010 -0.00924 0.00083 -0.00852 -0.92081 D14 1.24002 -0.00005 -0.01239 -0.01179 -0.02427 1.21575 D15 -0.93617 0.00012 -0.00749 0.00115 -0.00615 -0.94232 D16 1.19032 0.00005 -0.00818 0.00176 -0.00640 1.18392 D17 -3.08472 -0.00003 -0.00823 0.00184 -0.00651 -3.09123 D18 -0.93242 0.00002 -0.01139 -0.01078 -0.02225 -0.95467 D19 -2.96641 0.00008 -0.00756 0.00084 -0.00653 -2.97294 D20 -0.83991 0.00002 -0.00825 0.00145 -0.00678 -0.84670 D21 1.16823 -0.00007 -0.00830 0.00153 -0.00689 1.16134 D22 -2.96266 -0.00002 -0.01146 -0.01109 -0.02263 -2.98529 D23 0.00841 -0.00001 0.00803 0.01716 0.02520 0.03361 D24 -2.12571 0.00009 0.00922 0.01658 0.02605 -2.09966 D25 -0.03275 0.00016 -0.00431 0.00051 -0.00459 -0.03734 D26 3.12551 0.00022 -0.00208 0.00063 -0.00225 3.12326 D27 0.61685 -0.00032 -0.00923 -0.00281 -0.01120 0.60565 D28 -2.50807 -0.00026 -0.00700 -0.00269 -0.00886 -2.51693 D29 3.12279 0.00001 -0.00253 0.00198 -0.00059 3.12220 D30 -0.00214 0.00007 -0.00030 0.00209 0.00175 -0.00038 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.050351 0.001800 NO RMS Displacement 0.013908 0.001200 NO Predicted change in Energy=-5.283436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943450 1.363841 -4.140459 2 1 0 -2.905585 1.584080 -4.561859 3 1 0 -1.225324 0.914259 -4.802236 4 6 0 -1.659682 1.629918 -2.883013 5 6 0 -0.322018 1.386206 -2.222942 6 1 0 -2.406717 2.082933 -2.253322 7 6 0 -0.440734 0.786338 -0.806060 8 1 0 0.298790 0.753824 -2.847327 9 1 0 0.188036 2.342381 -2.128150 10 6 0 -0.916201 -0.647453 -0.719830 11 1 0 0.531879 0.843976 -0.322726 12 1 0 -1.108491 1.410206 -0.214910 13 1 0 -1.000021 -1.021242 0.287578 14 6 0 -1.205894 -1.449382 -1.721805 15 1 0 -1.160079 -1.135710 -2.744721 16 1 0 -1.521007 -2.460923 -1.548043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073214 0.000000 3 H 1.075071 1.824751 0.000000 4 C 1.316241 2.091148 2.093860 0.000000 5 C 2.511258 3.490632 2.773347 1.511435 0.000000 6 H 2.071955 2.413932 3.042770 1.076938 2.198254 7 C 3.702686 4.562665 4.074478 2.551705 1.543208 8 H 2.659313 3.727863 2.484015 2.145792 1.084051 9 H 3.090333 4.008547 3.344825 2.119312 1.087847 10 C 4.098932 4.868118 4.381841 3.227776 2.597723 11 H 4.579585 5.507646 4.812350 3.460594 2.152666 12 H 4.013632 4.706989 4.615536 2.733288 2.156689 13 H 5.117245 5.825454 5.450058 4.185266 3.543756 14 C 3.782605 4.489627 3.882812 3.322110 3.012131 15 H 2.968082 3.707566 2.905168 2.813792 2.708258 16 H 4.639816 5.230888 4.697771 4.305386 4.085763 6 7 8 9 10 6 H 0.000000 7 C 2.764203 0.000000 8 H 3.072318 2.171342 0.000000 9 H 2.610694 2.136480 1.747283 0.000000 10 C 3.468175 1.513030 2.822414 3.484510 0.000000 11 H 3.727943 1.087616 2.536941 2.371287 2.116361 12 H 2.508601 1.088379 3.056288 2.492071 2.127412 13 H 4.250985 2.185450 3.829543 4.308269 1.077783 14 C 3.768519 2.534265 2.895685 4.060249 1.315661 15 H 3.486437 2.823142 2.389386 3.780832 2.097153 16 H 4.682790 3.501747 3.915916 5.131187 2.083363 11 12 13 14 15 11 H 0.000000 12 H 1.738693 0.000000 13 H 2.489624 2.485197 0.000000 14 C 3.199494 3.233800 2.064777 0.000000 15 H 3.556393 3.589470 3.038677 1.070909 0.000000 16 H 4.078982 4.114979 2.390316 1.073641 1.821674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274570 0.717537 -0.026695 2 1 0 -2.952697 1.177820 -0.719566 3 1 0 -2.333926 1.054105 0.992606 4 6 0 -1.418219 -0.207616 -0.405174 5 6 0 -0.457327 -0.930246 0.510755 6 1 0 -1.392008 -0.518715 -1.435866 7 6 0 0.953855 -1.094343 -0.091845 8 1 0 -0.399615 -0.429302 1.470386 9 1 0 -0.849520 -1.928336 0.693546 10 6 0 1.782479 0.165302 -0.218084 11 1 0 1.511882 -1.799792 0.519594 12 1 0 0.865200 -1.552178 -1.075255 13 1 0 2.753823 0.008316 -0.657927 14 6 0 1.444999 1.378916 0.161670 15 1 0 0.489696 1.605826 0.589168 16 1 0 2.119868 2.204957 0.039554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6754707 2.4063759 1.8721672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9470505913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689153576 A.U. after 10 cycles Convg = 0.6445D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026180 0.000015980 -0.000040042 2 1 0.000011783 0.000035363 -0.000022053 3 1 -0.000013312 0.000027373 0.000010924 4 6 -0.000160172 -0.000075957 0.000078845 5 6 0.000251071 0.000093891 0.000022458 6 1 -0.000001637 -0.000077341 -0.000037969 7 6 -0.000207290 0.000162056 0.000453705 8 1 -0.000036452 0.000003118 0.000015141 9 1 0.000031452 -0.000076331 -0.000083856 10 6 0.000023475 -0.000015137 0.000325245 11 1 -0.000004783 0.000129500 -0.000068961 12 1 0.000183544 -0.000140144 -0.000152506 13 1 0.000024510 0.000116613 -0.000460007 14 6 -0.000091155 -0.000123524 -0.000126320 15 1 -0.000042394 -0.000066320 0.000119631 16 1 0.000005180 -0.000009140 -0.000034236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460007 RMS 0.000137326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000346542 RMS 0.000081809 Search for a local minimum. Step number 41 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 DE= -2.11D-05 DEPred=-5.28D-06 R= 3.99D+00 SS= 1.41D+00 RLast= 8.71D-02 DXNew= 4.5540D+00 2.6130D-01 Trust test= 3.99D+00 RLast= 8.71D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00142 0.00278 0.00979 0.01733 0.01851 Eigenvalues --- 0.03167 0.03203 0.03260 0.03468 0.04076 Eigenvalues --- 0.04751 0.05210 0.05828 0.06863 0.09089 Eigenvalues --- 0.10229 0.12521 0.13190 0.14206 0.16002 Eigenvalues --- 0.16016 0.16073 0.16123 0.16762 0.19598 Eigenvalues --- 0.21878 0.22354 0.25515 0.31952 0.33276 Eigenvalues --- 0.35085 0.35402 0.35777 0.36169 0.36693 Eigenvalues --- 0.36771 0.36833 0.36916 0.39207 0.42204 Eigenvalues --- 0.63059 0.68235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.50519018D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10802 0.18484 -0.33066 -0.15602 0.19382 Iteration 1 RMS(Cart)= 0.01312581 RMS(Int)= 0.00009741 Iteration 2 RMS(Cart)= 0.00013987 RMS(Int)= 0.00003155 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02808 0.00001 0.00000 0.00004 0.00003 2.02811 R2 2.03159 -0.00003 0.00002 -0.00008 -0.00006 2.03153 R3 2.48734 0.00003 0.00004 0.00011 0.00015 2.48748 R4 2.85620 0.00011 0.00062 0.00028 0.00091 2.85710 R5 2.03512 -0.00005 -0.00015 -0.00008 -0.00024 2.03488 R6 2.91624 0.00004 -0.00051 0.00069 0.00018 2.91642 R7 2.04856 -0.00003 -0.00011 -0.00002 -0.00012 2.04844 R8 2.05573 -0.00006 -0.00015 -0.00014 -0.00029 2.05544 R9 2.85921 0.00021 0.00012 0.00003 0.00015 2.85936 R10 2.05530 -0.00003 -0.00045 0.00016 -0.00029 2.05501 R11 2.05674 -0.00026 -0.00064 -0.00070 -0.00140 2.05534 R12 4.12990 -0.00012 -0.00251 0.00138 -0.00110 4.12880 R13 4.02023 -0.00002 -0.00150 0.00069 -0.00080 4.01942 R14 2.03672 -0.00035 -0.00092 -0.00079 -0.00173 2.03498 R15 2.48624 0.00018 0.00016 0.00016 0.00032 2.48656 R16 2.02372 -0.00014 -0.00018 -0.00020 -0.00038 2.02334 R17 2.02889 0.00000 0.00003 -0.00001 0.00002 2.02891 A1 2.02969 -0.00001 0.00001 0.00000 0.00001 2.02970 A2 2.12575 0.00001 0.00002 0.00008 0.00010 2.12585 A3 2.12774 0.00000 -0.00003 -0.00008 -0.00011 2.12764 A4 2.18391 -0.00004 -0.00067 -0.00026 -0.00093 2.18298 A5 2.08757 -0.00001 0.00029 -0.00017 0.00012 2.08769 A6 2.01130 0.00005 0.00035 0.00042 0.00077 2.01207 A7 1.97748 -0.00007 -0.00043 0.00067 0.00024 1.97771 A8 1.92768 -0.00001 -0.00016 -0.00066 -0.00082 1.92686 A9 1.88734 0.00004 0.00048 -0.00021 0.00026 1.88761 A10 1.92423 0.00005 -0.00102 0.00026 -0.00076 1.92347 A11 1.87311 0.00003 0.00092 0.00019 0.00111 1.87422 A12 1.86965 -0.00003 0.00033 -0.00028 0.00005 1.86970 A13 2.03181 -0.00003 0.00002 -0.00103 -0.00103 2.03079 A14 1.89508 -0.00009 -0.00010 -0.00044 -0.00055 1.89452 A15 1.89977 0.00001 0.00087 -0.00002 0.00086 1.90062 A16 2.49917 -0.00009 0.00042 -0.00166 -0.00125 2.49792 A17 1.88169 0.00011 -0.00061 0.00160 0.00100 1.88269 A18 1.85137 0.00002 0.00069 -0.00098 -0.00031 1.85107 A19 1.62112 0.00012 -0.00361 -0.00057 -0.00421 1.61691 A20 1.61610 0.00007 0.00181 0.00364 0.00550 1.62160 A21 2.21855 0.00017 0.00049 0.00007 0.00048 2.21903 A22 1.67757 0.00005 0.00147 0.00419 0.00572 1.68329 A23 2.41945 0.00007 -0.00311 -0.00401 -0.00707 2.41238 A24 2.07525 -0.00013 0.00092 -0.00157 -0.00056 2.07469 A25 2.14063 0.00003 0.00010 0.00002 0.00012 2.14075 A26 2.11255 0.00002 0.00003 -0.00006 -0.00003 2.11252 A27 2.02986 -0.00005 -0.00017 0.00006 -0.00011 2.02975 D1 -3.11161 0.00005 0.00194 0.00026 0.00220 -3.10941 D2 -0.00240 0.00002 0.00095 -0.00025 0.00070 -0.00170 D3 0.02997 0.00000 0.00093 0.00054 0.00147 0.03144 D4 3.13918 -0.00003 -0.00006 0.00003 -0.00003 3.13915 D5 -2.40090 -0.00006 -0.01653 -0.00483 -0.02135 -2.42225 D6 -0.23235 -0.00006 -0.01833 -0.00449 -0.02282 -0.25517 D7 1.80833 -0.00008 -0.01774 -0.00532 -0.02306 1.78527 D8 0.77183 -0.00003 -0.01558 -0.00433 -0.01991 0.75192 D9 2.94038 -0.00003 -0.01738 -0.00400 -0.02137 2.91900 D10 -1.30213 -0.00005 -0.01679 -0.00483 -0.02162 -1.32375 D11 1.22810 -0.00006 0.00184 -0.00173 0.00013 1.22824 D12 -2.92884 -0.00001 0.00097 -0.00069 0.00029 -2.92855 D13 -0.92081 -0.00003 0.00220 -0.00210 0.00008 -0.92072 D14 1.21575 0.00001 0.00820 0.00338 0.01157 1.22732 D15 -0.94232 -0.00004 0.00317 -0.00156 0.00163 -0.94069 D16 1.18392 0.00002 0.00230 -0.00052 0.00178 1.18570 D17 -3.09123 -0.00001 0.00352 -0.00193 0.00158 -3.08965 D18 -0.95467 0.00004 0.00953 0.00355 0.01306 -0.94161 D19 -2.97294 -0.00004 0.00280 -0.00147 0.00135 -2.97159 D20 -0.84670 0.00002 0.00193 -0.00043 0.00150 -0.84520 D21 1.16134 -0.00001 0.00315 -0.00184 0.00130 1.16263 D22 -2.98529 0.00004 0.00916 0.00364 0.01278 -2.97251 D23 0.03361 -0.00010 -0.00769 -0.00826 -0.01595 0.01766 D24 -2.09966 -0.00005 -0.00710 -0.00823 -0.01530 -2.11496 D25 -0.03734 -0.00002 -0.00274 0.00281 -0.00002 -0.03736 D26 3.12326 -0.00001 0.00032 0.00101 0.00124 3.12450 D27 0.60565 0.00001 -0.00164 0.00321 0.00167 0.60732 D28 -2.51693 0.00002 0.00142 0.00141 0.00293 -2.51400 D29 3.12220 -0.00003 -0.00198 0.00119 -0.00081 3.12139 D30 -0.00038 -0.00002 0.00108 -0.00061 0.00045 0.00007 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.050815 0.001800 NO RMS Displacement 0.013139 0.001200 NO Predicted change in Energy=-6.521803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937456 1.371459 -4.147223 2 1 0 -2.899923 1.588088 -4.569782 3 1 0 -1.211434 0.940184 -4.812507 4 6 0 -1.662126 1.621178 -2.884475 5 6 0 -0.323244 1.383251 -2.223665 6 1 0 -2.416721 2.056043 -2.251226 7 6 0 -0.439660 0.787049 -0.804940 8 1 0 0.298127 0.749719 -2.846208 9 1 0 0.184873 2.340696 -2.133146 10 6 0 -0.910672 -0.648127 -0.715993 11 1 0 0.532954 0.849563 -0.322562 12 1 0 -1.108616 1.409528 -0.215045 13 1 0 -0.979138 -1.024721 0.290551 14 6 0 -1.213879 -1.448189 -1.715684 15 1 0 -1.184411 -1.131921 -2.738191 16 1 0 -1.525171 -2.460545 -1.539725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073232 0.000000 3 H 1.075039 1.824744 0.000000 4 C 1.316320 2.091290 2.093844 0.000000 5 C 2.511154 3.490773 2.772596 1.511914 0.000000 6 H 2.071993 2.414160 3.042699 1.076813 2.199103 7 C 3.708880 4.568216 4.084076 2.552384 1.543305 8 H 2.660269 3.728417 2.486239 2.145576 1.083985 9 H 3.082241 4.002447 3.330177 2.119813 1.087694 10 C 4.111734 4.879494 4.403932 3.227498 2.597045 11 H 4.582939 5.510802 4.817749 3.460804 2.152229 12 H 4.018762 4.712154 4.622500 2.734415 2.156862 13 H 5.133605 5.842861 5.473209 4.189039 3.542571 14 C 3.792936 4.495286 3.910836 3.314817 3.011366 15 H 2.969741 3.700832 2.932087 2.798065 2.707847 16 H 4.653309 5.240479 4.730168 4.299718 4.084994 6 7 8 9 10 6 H 0.000000 7 C 2.758780 0.000000 8 H 3.070975 2.170829 0.000000 9 H 2.619783 2.137286 1.747138 0.000000 10 C 3.455092 1.513107 2.820103 3.484480 0.000000 11 H 3.725040 1.087462 2.536513 2.371255 2.117054 12 H 2.505026 1.087639 3.055698 2.493851 2.126987 13 H 4.244807 2.184868 3.823520 4.307582 1.076867 14 C 3.743431 2.534789 2.897420 4.060348 1.315833 15 H 3.452367 2.823926 2.397948 3.781545 2.097206 16 H 4.658398 3.502158 3.916262 5.131113 2.083508 11 12 13 14 15 11 H 0.000000 12 H 1.737778 0.000000 13 H 2.485009 2.489571 0.000000 14 C 3.204977 3.229480 2.063834 0.000000 15 H 3.565232 3.582034 3.037583 1.070707 0.000000 16 H 4.083403 4.111662 2.389489 1.073653 1.821450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284595 0.708073 -0.022477 2 1 0 -2.960854 1.173137 -0.714009 3 1 0 -2.358706 1.024919 1.002132 4 6 0 -1.413717 -0.200368 -0.408488 5 6 0 -0.456117 -0.929940 0.506178 6 1 0 -1.372751 -0.492057 -1.444231 7 6 0 0.956356 -1.093858 -0.093691 8 1 0 -0.399153 -0.432737 1.467723 9 1 0 -0.851315 -1.927514 0.684342 10 6 0 1.786852 0.165557 -0.210492 11 1 0 1.510692 -1.803818 0.515605 12 1 0 0.870262 -1.545984 -1.079150 13 1 0 2.764042 0.007685 -0.634545 14 6 0 1.443770 1.380662 0.159954 15 1 0 0.482069 1.609349 0.571350 16 1 0 2.120419 2.206273 0.044878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6975364 2.3988648 1.8686361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9199878891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159693 A.U. after 10 cycles Convg = 0.2975D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006545 0.000008023 0.000005581 2 1 0.000003903 -0.000001259 0.000005792 3 1 0.000001402 -0.000002166 -0.000007004 4 6 0.000017938 0.000025772 -0.000012044 5 6 -0.000079840 -0.000076937 0.000072692 6 1 -0.000028520 -0.000013669 -0.000000107 7 6 0.000132440 -0.000094028 -0.000089445 8 1 0.000042208 -0.000008966 -0.000003414 9 1 0.000006533 0.000021844 0.000011548 10 6 0.000127568 0.000019434 -0.000245927 11 1 0.000063529 -0.000011298 -0.000020857 12 1 -0.000168313 0.000196471 0.000084199 13 1 -0.000049731 -0.000070351 0.000195997 14 6 -0.000124953 0.000013522 0.000026555 15 1 0.000035626 0.000000981 -0.000035108 16 1 0.000026754 -0.000007373 0.000011544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245927 RMS 0.000076152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000182809 RMS 0.000038783 Search for a local minimum. Step number 42 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 DE= -6.12D-06 DEPred=-6.52D-06 R= 9.38D-01 SS= 1.41D+00 RLast= 6.30D-02 DXNew= 4.5540D+00 1.8902D-01 Trust test= 9.38D-01 RLast= 6.30D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00141 0.00237 0.00888 0.01724 0.01871 Eigenvalues --- 0.03160 0.03191 0.03243 0.03516 0.04096 Eigenvalues --- 0.04742 0.04967 0.05895 0.06907 0.09168 Eigenvalues --- 0.10622 0.12554 0.13097 0.14255 0.16002 Eigenvalues --- 0.16019 0.16069 0.16138 0.16786 0.19266 Eigenvalues --- 0.22236 0.22448 0.25867 0.31924 0.33426 Eigenvalues --- 0.35129 0.35519 0.35892 0.36181 0.36694 Eigenvalues --- 0.36787 0.36839 0.36952 0.39176 0.44897 Eigenvalues --- 0.63066 0.68317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.02811277D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96584 0.03744 0.01579 -0.03994 0.02087 Iteration 1 RMS(Cart)= 0.00178591 RMS(Int)= 0.00001004 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02811 -0.00001 0.00000 -0.00001 -0.00002 2.02810 R2 2.03153 0.00001 0.00000 0.00001 0.00001 2.03154 R3 2.48748 0.00000 -0.00001 0.00000 0.00000 2.48748 R4 2.85710 0.00002 -0.00002 0.00013 0.00012 2.85722 R5 2.03488 0.00001 0.00000 0.00000 0.00001 2.03489 R6 2.91642 -0.00009 -0.00003 -0.00019 -0.00022 2.91621 R7 2.04844 0.00003 0.00000 0.00007 0.00007 2.04850 R8 2.05544 0.00002 0.00001 0.00002 0.00003 2.05547 R9 2.85936 -0.00007 0.00004 0.00001 0.00004 2.85940 R10 2.05501 0.00005 -0.00001 0.00009 0.00007 2.05508 R11 2.05534 0.00016 -0.00003 0.00043 0.00038 2.05572 R12 4.12880 0.00004 -0.00003 0.00022 0.00020 4.12900 R13 4.01942 0.00010 0.00005 0.00040 0.00046 4.01988 R14 2.03498 0.00018 0.00001 0.00037 0.00037 2.03536 R15 2.48656 0.00001 0.00000 0.00003 0.00003 2.48659 R16 2.02334 0.00003 0.00001 0.00003 0.00004 2.02338 R17 2.02891 0.00000 0.00000 -0.00001 0.00000 2.02891 A1 2.02970 0.00000 0.00000 -0.00001 -0.00001 2.02969 A2 2.12585 -0.00001 0.00000 -0.00004 -0.00004 2.12581 A3 2.12764 0.00001 0.00000 0.00005 0.00005 2.12769 A4 2.18298 0.00000 0.00001 -0.00004 -0.00004 2.18294 A5 2.08769 -0.00002 0.00001 -0.00011 -0.00011 2.08758 A6 2.01207 0.00002 -0.00001 0.00017 0.00015 2.01222 A7 1.97771 0.00002 -0.00005 0.00014 0.00009 1.97780 A8 1.92686 0.00000 0.00004 0.00007 0.00011 1.92697 A9 1.88761 0.00000 0.00006 -0.00009 -0.00003 1.88758 A10 1.92347 -0.00001 -0.00002 0.00005 0.00003 1.92350 A11 1.87422 -0.00002 -0.00003 -0.00011 -0.00014 1.87408 A12 1.86970 0.00000 0.00001 -0.00010 -0.00009 1.86961 A13 2.03079 -0.00003 -0.00002 0.00001 -0.00003 2.03076 A14 1.89452 -0.00002 0.00002 -0.00006 -0.00004 1.89448 A15 1.90062 -0.00005 -0.00002 -0.00024 -0.00027 1.90036 A16 2.49792 0.00001 -0.00005 0.00009 0.00006 2.49798 A17 1.88269 0.00003 -0.00007 0.00006 0.00000 1.88269 A18 1.85107 0.00005 0.00007 0.00020 0.00026 1.85133 A19 1.61691 0.00001 0.00029 0.00033 0.00062 1.61752 A20 1.62160 0.00002 -0.00029 -0.00021 -0.00049 1.62111 A21 2.21903 0.00002 -0.00009 0.00009 -0.00003 2.21900 A22 1.68329 -0.00002 -0.00035 -0.00031 -0.00065 1.68264 A23 2.41238 -0.00002 0.00045 0.00009 0.00054 2.41292 A24 2.07469 0.00001 0.00014 -0.00002 0.00013 2.07482 A25 2.14075 0.00001 0.00001 0.00001 0.00002 2.14077 A26 2.11252 -0.00002 0.00001 -0.00006 -0.00005 2.11247 A27 2.02975 0.00001 -0.00001 0.00006 0.00005 2.02980 D1 -3.10941 0.00000 0.00018 -0.00042 -0.00024 -3.10965 D2 -0.00170 0.00000 0.00008 0.00006 0.00014 -0.00156 D3 0.03144 0.00000 -0.00002 -0.00008 -0.00010 0.03134 D4 3.13915 0.00000 -0.00012 0.00041 0.00028 3.13943 D5 -2.42225 -0.00001 -0.00010 -0.00268 -0.00277 -2.42503 D6 -0.25517 0.00000 -0.00013 -0.00245 -0.00258 -0.25775 D7 1.78527 0.00000 -0.00007 -0.00257 -0.00264 1.78263 D8 0.75192 -0.00002 0.00000 -0.00314 -0.00314 0.74878 D9 2.91900 -0.00001 -0.00004 -0.00291 -0.00295 2.91606 D10 -1.32375 -0.00001 0.00002 -0.00303 -0.00301 -1.32675 D11 1.22824 -0.00001 -0.00049 -0.00134 -0.00183 1.22641 D12 -2.92855 -0.00001 -0.00058 -0.00130 -0.00187 -2.93043 D13 -0.92072 0.00001 -0.00050 -0.00122 -0.00172 -0.92244 D14 1.22732 0.00000 -0.00116 -0.00199 -0.00315 1.22417 D15 -0.94069 -0.00002 -0.00049 -0.00158 -0.00207 -0.94276 D16 1.18570 -0.00002 -0.00057 -0.00154 -0.00211 1.18359 D17 -3.08965 0.00000 -0.00049 -0.00146 -0.00196 -3.09161 D18 -0.94161 -0.00002 -0.00116 -0.00223 -0.00339 -0.94500 D19 -2.97159 -0.00001 -0.00047 -0.00144 -0.00190 -2.97349 D20 -0.84520 -0.00001 -0.00055 -0.00140 -0.00195 -0.84714 D21 1.16263 0.00001 -0.00047 -0.00132 -0.00179 1.16084 D22 -2.97251 -0.00001 -0.00114 -0.00208 -0.00323 -2.97573 D23 0.01766 -0.00001 0.00116 0.00030 0.00146 0.01913 D24 -2.11496 0.00001 0.00120 0.00032 0.00153 -2.11343 D25 -0.03736 0.00000 -0.00038 0.00096 0.00055 -0.03681 D26 3.12450 -0.00003 -0.00026 0.00007 -0.00022 3.12428 D27 0.60732 0.00006 -0.00069 0.00109 0.00043 0.60775 D28 -2.51400 0.00002 -0.00057 0.00020 -0.00034 -2.51434 D29 3.12139 0.00000 -0.00013 0.00036 0.00024 3.12162 D30 0.00007 -0.00004 -0.00001 -0.00052 -0.00053 -0.00047 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008819 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-3.182705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937059 1.372379 -4.147830 2 1 0 -2.899915 1.587859 -4.570068 3 1 0 -1.209999 0.944145 -4.813953 4 6 0 -1.662574 1.619781 -2.884443 5 6 0 -0.323328 1.382994 -2.223820 6 1 0 -2.418398 2.051376 -2.250416 7 6 0 -0.438868 0.787001 -0.805061 8 1 0 0.298598 0.749975 -2.846394 9 1 0 0.183994 2.340894 -2.133455 10 6 0 -0.911058 -0.647782 -0.715632 11 1 0 0.534332 0.848661 -0.323671 12 1 0 -1.106947 1.410322 -0.214691 13 1 0 -0.980505 -1.023726 0.291299 14 6 0 -1.214475 -1.448060 -1.715108 15 1 0 -1.183852 -1.132425 -2.737797 16 1 0 -1.526445 -2.460142 -1.538784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073224 0.000000 3 H 1.075044 1.824737 0.000000 4 C 1.316319 2.091258 2.093875 0.000000 5 C 2.511186 3.490796 2.772646 1.511977 0.000000 6 H 2.071932 2.414020 3.042681 1.076817 2.199264 7 C 3.709629 4.568743 4.085408 2.552413 1.543190 8 H 2.660692 3.728751 2.486936 2.145741 1.084022 9 H 3.081330 4.001830 3.328542 2.119859 1.087710 10 C 4.112628 4.879581 4.406793 3.226509 2.596942 11 H 4.583257 5.511112 4.818137 3.461008 2.152129 12 H 4.019964 4.713339 4.623976 2.734991 2.156711 13 H 5.134411 5.842722 5.476201 4.187921 3.542599 14 C 3.794093 4.495365 3.914780 3.313576 3.011279 15 H 2.971457 3.701626 2.936538 2.797377 2.707769 16 H 4.654454 5.240364 4.734558 4.298267 4.084907 6 7 8 9 10 6 H 0.000000 7 C 2.757941 0.000000 8 H 3.070977 2.170776 0.000000 9 H 2.621058 2.137095 1.747123 0.000000 10 C 3.451534 1.513130 2.820840 3.484472 0.000000 11 H 3.725250 1.087500 2.535635 2.371669 2.117104 12 H 2.505001 1.087840 3.055728 2.492820 2.127230 13 H 4.240767 2.184973 3.824557 4.307686 1.077064 14 C 3.739256 2.534807 2.898371 4.060407 1.315848 15 H 3.449382 2.823946 2.398516 3.781558 2.097247 16 H 4.653579 3.502159 3.917331 5.131198 2.083490 11 12 13 14 15 11 H 0.000000 12 H 1.738141 0.000000 13 H 2.485709 2.489297 0.000000 14 C 3.204582 3.230040 2.064090 0.000000 15 H 3.564388 3.582952 3.037859 1.070727 0.000000 16 H 4.083073 4.112140 2.389675 1.073651 1.821492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285709 0.706900 -0.022198 2 1 0 -2.961038 1.173171 -0.713812 3 1 0 -2.362429 1.020639 1.003181 4 6 0 -1.412803 -0.199222 -0.409073 5 6 0 -0.456030 -0.930134 0.505491 6 1 0 -1.369184 -0.487518 -1.445663 7 6 0 0.956753 -1.093857 -0.093402 8 1 0 -0.399665 -0.434203 1.467770 9 1 0 -0.851611 -1.927844 0.682135 10 6 0 1.786826 0.165845 -0.210426 11 1 0 1.510998 -1.803249 0.516705 12 1 0 0.871099 -1.546579 -1.078847 13 1 0 2.763843 0.008268 -0.635484 14 6 0 1.443587 1.380766 0.160535 15 1 0 0.482231 1.608983 0.573046 16 1 0 2.120018 2.206546 0.045407 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6989608 2.3983431 1.8685463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9178313244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160102 A.U. after 9 cycles Convg = 0.1769D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002943 -0.000005823 0.000001215 2 1 0.000001114 0.000008344 -0.000000604 3 1 0.000000922 -0.000001048 -0.000002240 4 6 0.000015843 -0.000013966 0.000002140 5 6 -0.000047631 -0.000032795 0.000023331 6 1 -0.000007292 0.000001550 0.000004547 7 6 0.000050058 -0.000050146 -0.000022187 8 1 0.000010937 0.000000934 -0.000006314 9 1 0.000007840 0.000015946 0.000004062 10 6 0.000076534 0.000010718 -0.000114522 11 1 0.000024030 0.000007157 -0.000010498 12 1 -0.000070068 0.000094510 0.000039446 13 1 -0.000032063 -0.000042380 0.000052011 14 6 -0.000053804 0.000004274 0.000044823 15 1 0.000013511 0.000006056 -0.000021137 16 1 0.000007126 -0.000003330 0.000005928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114522 RMS 0.000034455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072460 RMS 0.000016835 Search for a local minimum. Step number 43 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -4.09D-07 DEPred=-3.18D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.10D-02 DXMaxT set to 2.71D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00138 0.00229 0.00891 0.01699 0.01891 Eigenvalues --- 0.03163 0.03201 0.03256 0.03570 0.04014 Eigenvalues --- 0.04694 0.04974 0.05777 0.06763 0.09113 Eigenvalues --- 0.10484 0.12543 0.12943 0.13951 0.15996 Eigenvalues --- 0.16004 0.16081 0.16139 0.16755 0.19482 Eigenvalues --- 0.21963 0.22260 0.25241 0.32074 0.33249 Eigenvalues --- 0.35062 0.35456 0.35953 0.36144 0.36697 Eigenvalues --- 0.36788 0.36845 0.36964 0.39196 0.40305 Eigenvalues --- 0.63059 0.68431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.78068720D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49896 -0.43624 -0.10396 0.02758 0.01366 Iteration 1 RMS(Cart)= 0.00107767 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R2 2.03154 0.00000 0.00000 0.00001 0.00001 2.03155 R3 2.48748 0.00000 0.00001 0.00000 0.00001 2.48749 R4 2.85722 -0.00002 0.00006 -0.00007 -0.00001 2.85721 R5 2.03489 0.00001 0.00001 0.00001 0.00002 2.03491 R6 2.91621 -0.00004 -0.00013 0.00003 -0.00010 2.91611 R7 2.04850 0.00001 0.00003 0.00000 0.00003 2.04854 R8 2.05547 0.00002 0.00003 0.00002 0.00005 2.05553 R9 2.85940 -0.00004 0.00006 -0.00004 0.00002 2.85942 R10 2.05508 0.00002 0.00005 -0.00002 0.00003 2.05511 R11 2.05572 0.00007 0.00021 0.00009 0.00029 2.05601 R12 4.12900 0.00002 0.00012 0.00021 0.00034 4.12934 R13 4.01988 0.00005 0.00034 0.00018 0.00052 4.02040 R14 2.03536 0.00006 0.00017 0.00002 0.00019 2.03554 R15 2.48659 -0.00002 0.00002 -0.00004 -0.00001 2.48658 R16 2.02338 0.00002 0.00000 0.00004 0.00005 2.02343 R17 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 2.02969 0.00000 0.00000 0.00001 0.00000 2.02969 A2 2.12581 0.00000 -0.00002 -0.00002 -0.00003 2.12578 A3 2.12769 0.00000 0.00002 0.00001 0.00003 2.12771 A4 2.18294 0.00000 -0.00001 -0.00004 -0.00004 2.18290 A5 2.08758 0.00000 -0.00007 0.00005 -0.00002 2.08756 A6 2.01222 0.00000 0.00008 -0.00003 0.00005 2.01227 A7 1.97780 0.00001 0.00008 0.00008 0.00016 1.97796 A8 1.92697 -0.00001 0.00006 -0.00007 -0.00001 1.92696 A9 1.88758 0.00000 -0.00004 -0.00002 -0.00005 1.88752 A10 1.92350 0.00000 0.00003 0.00001 0.00004 1.92354 A11 1.87408 -0.00001 -0.00008 -0.00001 -0.00009 1.87399 A12 1.86961 0.00000 -0.00006 0.00000 -0.00006 1.86955 A13 2.03076 -0.00003 -0.00003 -0.00011 -0.00014 2.03062 A14 1.89448 -0.00001 -0.00003 -0.00004 -0.00008 1.89441 A15 1.90036 -0.00002 -0.00020 0.00000 -0.00020 1.90016 A16 2.49798 -0.00001 0.00001 -0.00017 -0.00016 2.49781 A17 1.88269 0.00002 0.00003 0.00012 0.00015 1.88285 A18 1.85133 0.00002 0.00016 -0.00008 0.00007 1.85140 A19 1.61752 0.00002 -0.00009 0.00027 0.00018 1.61770 A20 1.62111 0.00002 0.00025 0.00003 0.00028 1.62140 A21 2.21900 0.00001 0.00011 -0.00005 0.00006 2.21906 A22 1.68264 0.00001 0.00015 0.00007 0.00022 1.68286 A23 2.41292 0.00000 -0.00028 -0.00007 -0.00035 2.41257 A24 2.07482 -0.00002 -0.00006 -0.00012 -0.00018 2.07464 A25 2.14077 0.00000 0.00002 0.00001 0.00003 2.14080 A26 2.11247 -0.00001 -0.00005 -0.00004 -0.00008 2.11238 A27 2.02980 0.00001 0.00003 0.00003 0.00006 2.02986 D1 -3.10965 0.00001 -0.00003 0.00042 0.00039 -3.10926 D2 -0.00156 0.00001 0.00008 0.00003 0.00011 -0.00144 D3 0.03134 0.00000 -0.00003 0.00023 0.00020 0.03154 D4 3.13943 0.00000 0.00008 -0.00016 -0.00008 3.13935 D5 -2.42503 -0.00001 -0.00135 -0.00032 -0.00167 -2.42670 D6 -0.25775 0.00000 -0.00121 -0.00030 -0.00151 -0.25926 D7 1.78263 0.00000 -0.00127 -0.00035 -0.00162 1.78101 D8 0.74878 0.00000 -0.00145 0.00005 -0.00140 0.74738 D9 2.91606 0.00000 -0.00131 0.00007 -0.00124 2.91482 D10 -1.32675 0.00000 -0.00137 0.00003 -0.00135 -1.32810 D11 1.22641 0.00000 -0.00094 0.00004 -0.00090 1.22551 D12 -2.93043 0.00000 -0.00094 0.00009 -0.00085 -2.93128 D13 -0.92244 0.00000 -0.00088 -0.00003 -0.00091 -0.92336 D14 1.22417 0.00000 -0.00070 -0.00018 -0.00088 1.22329 D15 -0.94276 -0.00001 -0.00109 0.00006 -0.00103 -0.94379 D16 1.18359 -0.00001 -0.00110 0.00011 -0.00099 1.18260 D17 -3.09161 0.00000 -0.00104 -0.00001 -0.00105 -3.09266 D18 -0.94500 -0.00001 -0.00086 -0.00016 -0.00102 -0.94601 D19 -2.97349 0.00000 -0.00099 0.00006 -0.00093 -2.97442 D20 -0.84714 0.00000 -0.00100 0.00011 -0.00089 -0.84803 D21 1.16084 0.00000 -0.00094 -0.00001 -0.00095 1.15989 D22 -2.97573 0.00000 -0.00076 -0.00016 -0.00092 -2.97665 D23 0.01913 -0.00001 -0.00055 -0.00006 -0.00061 0.01851 D24 -2.11343 0.00000 -0.00051 -0.00003 -0.00054 -2.11397 D25 -0.03681 0.00000 0.00037 0.00029 0.00066 -0.03615 D26 3.12428 -0.00001 -0.00011 0.00031 0.00020 3.12448 D27 0.60775 0.00003 0.00051 0.00023 0.00074 0.60849 D28 -2.51434 0.00002 0.00003 0.00025 0.00028 -2.51406 D29 3.12162 -0.00001 0.00012 -0.00008 0.00004 3.12166 D30 -0.00047 -0.00002 -0.00036 -0.00007 -0.00043 -0.00089 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005116 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-9.606571D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936585 1.372641 -4.148271 2 1 0 -2.899502 1.587704 -4.570584 3 1 0 -1.208799 0.946136 -4.814717 4 6 0 -1.662842 1.618721 -2.884463 5 6 0 -0.323463 1.382871 -2.223789 6 1 0 -2.419396 2.048669 -2.250171 7 6 0 -0.438397 0.786999 -0.804986 8 1 0 0.298936 0.750293 -2.846370 9 1 0 0.183191 2.341164 -2.133509 10 6 0 -0.910743 -0.647737 -0.715452 11 1 0 0.535077 0.848643 -0.324108 12 1 0 -1.106227 1.410669 -0.214416 13 1 0 -0.979839 -1.023909 0.291525 14 6 0 -1.215323 -1.447752 -1.714775 15 1 0 -1.185142 -1.132104 -2.737498 16 1 0 -1.527445 -2.459753 -1.538241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073224 0.000000 3 H 1.075048 1.824742 0.000000 4 C 1.316321 2.091243 2.093897 0.000000 5 C 2.511155 3.490756 2.772628 1.511969 0.000000 6 H 2.071932 2.413982 3.042699 1.076827 2.199300 7 C 3.710135 4.569234 4.086170 2.552499 1.543138 8 H 2.660793 3.728830 2.487169 2.145738 1.084040 9 H 3.080707 4.001254 3.327554 2.119833 1.087739 10 C 4.113213 4.880000 4.408315 3.226003 2.596795 11 H 4.583438 5.511361 4.818316 3.461110 2.152040 12 H 4.020716 4.714168 4.624833 2.735372 2.156634 13 H 5.135231 5.843435 5.477883 4.187706 3.542629 14 C 3.794304 4.495119 3.916680 3.312356 3.011135 15 H 2.971312 3.700890 2.938448 2.795860 2.707671 16 H 4.654771 5.240186 4.736761 4.297045 4.084765 6 7 8 9 10 6 H 0.000000 7 C 2.757668 0.000000 8 H 3.070923 2.170774 0.000000 9 H 2.621569 2.137001 1.747123 0.000000 10 C 3.449928 1.513141 2.821103 3.484409 0.000000 11 H 3.725412 1.087518 2.535200 2.371787 2.117238 12 H 2.505147 1.087995 3.055775 2.492256 2.127507 13 H 4.239491 2.185150 3.824845 4.307800 1.077164 14 C 3.736497 2.534846 2.899119 4.060427 1.315842 15 H 3.446475 2.824037 2.399533 3.781630 2.097278 16 H 4.650623 3.502155 3.918069 5.131221 2.083437 11 12 13 14 15 11 H 0.000000 12 H 1.738328 0.000000 13 H 2.486046 2.489803 0.000000 14 C 3.204885 3.230101 2.064058 0.000000 15 H 3.564682 3.582996 3.037899 1.070751 0.000000 16 H 4.083333 4.112190 2.389470 1.073653 1.821549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286330 0.706050 -0.021784 2 1 0 -2.961462 1.172854 -0.713232 3 1 0 -2.364472 1.017784 1.004104 4 6 0 -1.412149 -0.198510 -0.409444 5 6 0 -0.455866 -0.930401 0.504836 6 1 0 -1.367209 -0.484835 -1.446534 7 6 0 0.957184 -1.093836 -0.093372 8 1 0 -0.399995 -0.435467 1.467677 9 1 0 -0.851672 -1.928264 0.680285 10 6 0 1.786956 0.166131 -0.209806 11 1 0 1.511180 -1.803244 0.516975 12 1 0 0.871853 -1.546574 -1.079009 13 1 0 2.764357 0.009020 -0.634405 14 6 0 1.442999 1.381029 0.160541 15 1 0 0.481359 1.608989 0.572597 16 1 0 2.119305 2.206956 0.045708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999517 2.3982839 1.8685047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9191817907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160199 A.U. after 8 cycles Convg = 0.8408D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003360 0.000003002 -0.000002627 2 1 -0.000001733 -0.000001578 -0.000000105 3 1 -0.000000439 -0.000003268 0.000001933 4 6 0.000005881 0.000009560 0.000003803 5 6 -0.000007049 -0.000010121 -0.000000451 6 1 -0.000001237 -0.000003337 0.000001974 7 6 0.000005153 -0.000006884 0.000004512 8 1 0.000001020 -0.000000492 0.000000396 9 1 0.000000865 0.000003657 -0.000002810 10 6 0.000014179 0.000010994 -0.000005659 11 1 0.000001546 0.000001552 -0.000005231 12 1 -0.000010335 0.000005271 0.000003840 13 1 -0.000007316 -0.000003844 -0.000007125 14 6 -0.000002160 -0.000005631 0.000010014 15 1 -0.000001296 0.000001966 -0.000001045 16 1 -0.000000440 -0.000000847 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014179 RMS 0.000005154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008768 RMS 0.000002838 Search for a local minimum. Step number 44 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -9.70D-08 DEPred=-9.61D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.18D-03 DXMaxT set to 2.71D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00135 0.00228 0.00902 0.01669 0.01899 Eigenvalues --- 0.03164 0.03208 0.03251 0.03649 0.04038 Eigenvalues --- 0.04692 0.04964 0.05754 0.06653 0.09103 Eigenvalues --- 0.10464 0.12486 0.12572 0.13838 0.16002 Eigenvalues --- 0.16013 0.16078 0.16144 0.16663 0.19442 Eigenvalues --- 0.21750 0.22301 0.25166 0.32028 0.33320 Eigenvalues --- 0.35066 0.35467 0.35957 0.36182 0.36696 Eigenvalues --- 0.36779 0.36849 0.37094 0.39215 0.39604 Eigenvalues --- 0.63059 0.68242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.54068246D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01020 -0.01552 0.00368 -0.00087 0.00251 Iteration 1 RMS(Cart)= 0.00009827 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R2 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R3 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R4 2.85721 -0.00001 0.00000 -0.00002 -0.00002 2.85719 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.91611 0.00000 0.00000 0.00001 0.00000 2.91611 R7 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R8 2.05553 0.00000 0.00000 0.00001 0.00001 2.05554 R9 2.85942 -0.00001 0.00000 -0.00002 -0.00002 2.85940 R10 2.05511 0.00000 0.00000 -0.00001 0.00000 2.05511 R11 2.05601 0.00001 0.00001 0.00002 0.00003 2.05604 R12 4.12934 0.00000 0.00000 0.00002 0.00002 4.12936 R13 4.02040 0.00000 0.00001 -0.00001 0.00000 4.02040 R14 2.03554 0.00000 0.00001 -0.00001 0.00000 2.03554 R15 2.48658 0.00000 0.00000 0.00000 0.00000 2.48658 R16 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R17 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 2.02969 0.00000 0.00000 0.00000 0.00000 2.02970 A2 2.12578 0.00000 0.00000 0.00001 0.00001 2.12578 A3 2.12771 0.00000 0.00000 -0.00001 -0.00001 2.12770 A4 2.18290 0.00000 0.00000 -0.00002 -0.00001 2.18289 A5 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A6 2.01227 0.00000 0.00000 0.00001 0.00000 2.01228 A7 1.97796 0.00000 0.00000 0.00000 0.00001 1.97797 A8 1.92696 0.00000 0.00000 0.00001 0.00002 1.92697 A9 1.88752 0.00000 0.00000 -0.00003 -0.00003 1.88750 A10 1.92354 0.00000 0.00000 -0.00001 0.00000 1.92354 A11 1.87399 0.00000 -0.00001 0.00002 0.00002 1.87401 A12 1.86955 0.00000 0.00000 -0.00001 -0.00001 1.86954 A13 2.03062 0.00000 0.00001 -0.00003 -0.00002 2.03059 A14 1.89441 0.00000 0.00000 -0.00002 -0.00002 1.89439 A15 1.90016 0.00000 -0.00001 0.00000 0.00000 1.90016 A16 2.49781 -0.00001 0.00001 -0.00004 -0.00003 2.49778 A17 1.88285 0.00000 0.00000 0.00003 0.00003 1.88287 A18 1.85140 0.00000 0.00000 0.00003 0.00003 1.85143 A19 1.61770 0.00001 -0.00002 0.00004 0.00002 1.61773 A20 1.62140 0.00000 0.00001 0.00001 0.00002 1.62142 A21 2.21906 0.00000 0.00001 0.00002 0.00003 2.21909 A22 1.68286 0.00000 0.00001 0.00003 0.00005 1.68291 A23 2.41257 0.00000 -0.00002 -0.00004 -0.00006 2.41252 A24 2.07464 -0.00001 -0.00001 -0.00005 -0.00006 2.07458 A25 2.14080 0.00000 0.00000 -0.00001 -0.00001 2.14079 A26 2.11238 0.00000 0.00000 0.00001 0.00001 2.11239 A27 2.02986 0.00000 0.00000 0.00000 0.00000 2.02985 D1 -3.10926 0.00000 0.00001 -0.00013 -0.00012 -3.10938 D2 -0.00144 0.00000 0.00000 0.00002 0.00001 -0.00143 D3 0.03154 0.00000 0.00000 0.00000 0.00000 0.03154 D4 3.13935 0.00000 -0.00001 0.00015 0.00014 3.13949 D5 -2.42670 0.00000 0.00009 0.00007 0.00016 -2.42654 D6 -0.25926 0.00000 0.00010 0.00007 0.00017 -0.25909 D7 1.78101 0.00000 0.00010 0.00005 0.00015 1.78116 D8 0.74738 0.00000 0.00010 -0.00007 0.00003 0.74740 D9 2.91482 0.00000 0.00010 -0.00007 0.00004 2.91486 D10 -1.32810 0.00000 0.00010 -0.00009 0.00002 -1.32808 D11 1.22551 0.00000 0.00002 0.00013 0.00015 1.22566 D12 -2.93128 0.00000 0.00002 0.00013 0.00015 -2.93113 D13 -0.92336 0.00000 0.00002 0.00015 0.00018 -0.92318 D14 1.22329 0.00000 0.00005 0.00013 0.00018 1.22346 D15 -0.94379 0.00000 0.00001 0.00011 0.00013 -0.94366 D16 1.18260 0.00000 0.00001 0.00012 0.00013 1.18274 D17 -3.09266 0.00000 0.00001 0.00014 0.00015 -3.09250 D18 -0.94601 0.00000 0.00004 0.00011 0.00016 -0.94586 D19 -2.97442 0.00000 0.00001 0.00012 0.00013 -2.97429 D20 -0.84803 0.00000 0.00002 0.00012 0.00013 -0.84789 D21 1.15989 0.00000 0.00002 0.00014 0.00016 1.16005 D22 -2.97665 0.00000 0.00004 0.00012 0.00016 -2.97649 D23 0.01851 0.00000 -0.00005 -0.00009 -0.00014 0.01837 D24 -2.11397 0.00000 -0.00005 -0.00007 -0.00012 -2.11409 D25 -0.03615 0.00000 0.00002 0.00003 0.00005 -0.03611 D26 3.12448 0.00000 0.00001 0.00004 0.00005 3.12453 D27 0.60849 0.00000 0.00003 0.00007 0.00010 0.60859 D28 -2.51406 0.00000 0.00002 0.00007 0.00010 -2.51396 D29 3.12166 -0.00001 0.00000 -0.00006 -0.00006 3.12160 D30 -0.00089 0.00000 -0.00001 -0.00006 -0.00006 -0.00096 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-2.930118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0 ! ! R2 R(1,3) 1.075 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.512 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5431 -DE/DX = 0.0 ! ! R7 R(5,8) 1.084 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5131 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(7,12) 1.088 -DE/DX = 0.0 ! ! R12 R(7,13) 2.1852 -DE/DX = 0.0 ! ! R13 R(10,12) 2.1275 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0772 -DE/DX = 0.0 ! ! R15 R(10,14) 1.3158 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2929 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.798 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9091 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.071 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.6086 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2947 -DE/DX = 0.0 ! ! A7 A(4,5,7) 113.329 -DE/DX = 0.0 ! ! A8 A(4,5,8) 110.4066 -DE/DX = 0.0 ! ! A9 A(4,5,9) 108.1472 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2109 -DE/DX = 0.0 ! ! A11 A(7,5,9) 107.3718 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.1174 -DE/DX = 0.0 ! ! A13 A(5,7,10) 116.3458 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.5416 -DE/DX = 0.0 ! ! A15 A(5,7,12) 108.8711 -DE/DX = 0.0 ! ! A16 A(5,7,13) 143.1142 -DE/DX = 0.0 ! ! A17 A(10,7,11) 107.8791 -DE/DX = 0.0 ! ! A18 A(11,7,12) 106.0776 -DE/DX = 0.0 ! ! A19 A(11,7,13) 92.6875 -DE/DX = 0.0 ! ! A20 A(12,7,13) 92.8993 -DE/DX = 0.0 ! ! A21 A(7,10,14) 127.1428 -DE/DX = 0.0 ! ! A22 A(12,10,13) 96.4208 -DE/DX = 0.0 ! ! A23 A(12,10,14) 138.2301 -DE/DX = 0.0 ! ! A24 A(13,10,14) 118.8683 -DE/DX = 0.0 ! ! A25 A(10,14,15) 122.6589 -DE/DX = 0.0 ! ! A26 A(10,14,16) 121.0305 -DE/DX = 0.0 ! ! A27 A(15,14,16) 116.3023 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.1472 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0828 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 1.8072 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8717 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -139.0396 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -14.8543 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) 102.0444 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 42.8217 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 167.007 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) -76.0944 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) 70.2166 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) -167.95 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) -52.9045 -DE/DX = 0.0 ! ! D14 D(4,5,7,13) 70.0891 -DE/DX = 0.0 ! ! D15 D(8,5,7,10) -54.0751 -DE/DX = 0.0 ! ! D16 D(8,5,7,11) 67.7582 -DE/DX = 0.0 ! ! D17 D(8,5,7,12) -177.1962 -DE/DX = 0.0 ! ! D18 D(8,5,7,13) -54.2027 -DE/DX = 0.0 ! ! D19 D(9,5,7,10) -170.4218 -DE/DX = 0.0 ! ! D20 D(9,5,7,11) -48.5885 -DE/DX = 0.0 ! ! D21 D(9,5,7,12) 66.4571 -DE/DX = 0.0 ! ! D22 D(9,5,7,13) -170.5494 -DE/DX = 0.0 ! ! D23 D(5,7,10,14) 1.0608 -DE/DX = 0.0 ! ! D24 D(11,7,10,14) -121.1213 -DE/DX = 0.0 ! ! D25 D(7,10,14,15) -2.0714 -DE/DX = 0.0 ! ! D26 D(7,10,14,16) 179.0195 -DE/DX = 0.0 ! ! D27 D(12,10,14,15) 34.864 -DE/DX = 0.0 ! ! D28 D(12,10,14,16) -144.045 -DE/DX = 0.0 ! ! D29 D(13,10,14,15) 178.8579 -DE/DX = 0.0 ! ! D30 D(13,10,14,16) -0.0511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936585 1.372641 -4.148271 2 1 0 -2.899502 1.587704 -4.570584 3 1 0 -1.208799 0.946136 -4.814717 4 6 0 -1.662842 1.618721 -2.884463 5 6 0 -0.323463 1.382871 -2.223789 6 1 0 -2.419396 2.048669 -2.250171 7 6 0 -0.438397 0.786999 -0.804986 8 1 0 0.298936 0.750293 -2.846370 9 1 0 0.183191 2.341164 -2.133509 10 6 0 -0.910743 -0.647737 -0.715452 11 1 0 0.535077 0.848643 -0.324108 12 1 0 -1.106227 1.410669 -0.214416 13 1 0 -0.979839 -1.023909 0.291525 14 6 0 -1.215323 -1.447752 -1.714775 15 1 0 -1.185142 -1.132104 -2.737498 16 1 0 -1.527445 -2.459753 -1.538241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073224 0.000000 3 H 1.075048 1.824742 0.000000 4 C 1.316321 2.091243 2.093897 0.000000 5 C 2.511155 3.490756 2.772628 1.511969 0.000000 6 H 2.071932 2.413982 3.042699 1.076827 2.199300 7 C 3.710135 4.569234 4.086170 2.552499 1.543138 8 H 2.660793 3.728830 2.487169 2.145738 1.084040 9 H 3.080707 4.001254 3.327554 2.119833 1.087739 10 C 4.113213 4.880000 4.408315 3.226003 2.596795 11 H 4.583438 5.511361 4.818316 3.461110 2.152040 12 H 4.020716 4.714168 4.624833 2.735372 2.156634 13 H 5.135231 5.843435 5.477883 4.187706 3.542629 14 C 3.794304 4.495119 3.916680 3.312356 3.011135 15 H 2.971312 3.700890 2.938448 2.795860 2.707671 16 H 4.654771 5.240186 4.736761 4.297045 4.084765 6 7 8 9 10 6 H 0.000000 7 C 2.757668 0.000000 8 H 3.070923 2.170774 0.000000 9 H 2.621569 2.137001 1.747123 0.000000 10 C 3.449928 1.513141 2.821103 3.484409 0.000000 11 H 3.725412 1.087518 2.535200 2.371787 2.117238 12 H 2.505147 1.087995 3.055775 2.492256 2.127507 13 H 4.239491 2.185150 3.824845 4.307800 1.077164 14 C 3.736497 2.534846 2.899119 4.060427 1.315842 15 H 3.446475 2.824037 2.399533 3.781630 2.097278 16 H 4.650623 3.502155 3.918069 5.131221 2.083437 11 12 13 14 15 11 H 0.000000 12 H 1.738328 0.000000 13 H 2.486046 2.489803 0.000000 14 C 3.204885 3.230101 2.064058 0.000000 15 H 3.564682 3.582996 3.037899 1.070751 0.000000 16 H 4.083333 4.112190 2.389470 1.073653 1.821549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286330 0.706050 -0.021784 2 1 0 -2.961462 1.172854 -0.713232 3 1 0 -2.364472 1.017784 1.004104 4 6 0 -1.412149 -0.198510 -0.409444 5 6 0 -0.455866 -0.930401 0.504836 6 1 0 -1.367209 -0.484835 -1.446534 7 6 0 0.957184 -1.093836 -0.093372 8 1 0 -0.399995 -0.435467 1.467677 9 1 0 -0.851672 -1.928264 0.680285 10 6 0 1.786956 0.166131 -0.209806 11 1 0 1.511180 -1.803244 0.516975 12 1 0 0.871853 -1.546574 -1.079009 13 1 0 2.764357 0.009020 -0.634405 14 6 0 1.442999 1.381029 0.160541 15 1 0 0.481359 1.608989 0.572597 16 1 0 2.119305 2.206956 0.045708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999517 2.3982839 1.8685047 ********************************************************************** 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 -- -11.17271 -11.17041 -11.16953 -11.16833 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63295 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29065 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34766 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42513 0.50951 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87419 0.88869 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09459 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29959 1.34393 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37802 1.39578 1.41215 1.43924 Alpha virt. eigenvalues -- 1.45567 1.48263 1.57859 1.63414 1.67195 Alpha virt. eigenvalues -- 1.73033 1.77556 2.02163 2.05145 2.26905 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197732 0.396764 0.400339 0.546561 -0.079092 -0.039816 2 H 0.396764 0.465351 -0.021719 -0.050908 0.002574 -0.002193 3 H 0.400339 -0.021719 0.472049 -0.055821 -0.001587 0.002297 4 C 0.546561 -0.050908 -0.055821 5.271388 0.264607 0.398272 5 C -0.079092 0.002574 -0.001587 0.264607 5.445783 -0.040462 6 H -0.039816 -0.002193 0.002297 0.398272 -0.040462 0.456240 7 C 0.001826 -0.000067 0.000025 -0.084691 0.254150 -0.000977 8 H 0.001948 0.000043 0.002021 -0.049046 0.390942 0.002112 9 H -0.000595 -0.000070 0.000127 -0.050413 0.388917 0.000519 10 C 0.000093 0.000000 -0.000004 0.004361 -0.071117 0.000289 11 H -0.000045 0.000000 0.000000 0.003670 -0.040382 -0.000016 12 H 0.000102 0.000000 0.000003 -0.002434 -0.043155 0.002456 13 H 0.000000 0.000000 0.000000 -0.000058 0.002197 -0.000009 14 C -0.001602 0.000009 -0.000025 -0.003298 -0.002008 -0.000007 15 H 0.002509 0.000011 0.000275 0.001551 -0.001658 0.000087 16 H 0.000015 0.000000 0.000000 0.000031 -0.000003 0.000000 7 8 9 10 11 12 1 C 0.001826 0.001948 -0.000595 0.000093 -0.000045 0.000102 2 H -0.000067 0.000043 -0.000070 0.000000 0.000000 0.000000 3 H 0.000025 0.002021 0.000127 -0.000004 0.000000 0.000003 4 C -0.084691 -0.049046 -0.050413 0.004361 0.003670 -0.002434 5 C 0.254150 0.390942 0.388917 -0.071117 -0.040382 -0.043155 6 H -0.000977 0.002112 0.000519 0.000289 -0.000016 0.002456 7 C 5.439353 -0.039263 -0.046789 0.263891 0.388652 0.382862 8 H -0.039263 0.491473 -0.023216 -0.001167 -0.001615 0.003138 9 H -0.046789 -0.023216 0.501111 0.003429 -0.002448 -0.000900 10 C 0.263891 -0.001167 0.003429 5.253989 -0.050230 -0.049250 11 H 0.388652 -0.001615 -0.002448 -0.050230 0.507684 -0.029131 12 H 0.382862 0.003138 -0.000900 -0.049250 -0.029131 0.519212 13 H -0.042552 0.000004 -0.000030 0.404300 -0.000553 -0.000601 14 C -0.069266 0.001617 -0.000061 0.547559 0.000785 0.001096 15 H -0.003630 0.000411 0.000124 -0.048623 0.000054 0.000062 16 H 0.002569 -0.000025 0.000000 -0.052785 -0.000055 -0.000053 13 14 15 16 1 C 0.000000 -0.001602 0.002509 0.000015 2 H 0.000000 0.000009 0.000011 0.000000 3 H 0.000000 -0.000025 0.000275 0.000000 4 C -0.000058 -0.003298 0.001551 0.000031 5 C 0.002197 -0.002008 -0.001658 -0.000003 6 H -0.000009 -0.000007 0.000087 0.000000 7 C -0.042552 -0.069266 -0.003630 0.002569 8 H 0.000004 0.001617 0.000411 -0.000025 9 H -0.000030 -0.000061 0.000124 0.000000 10 C 0.404300 0.547559 -0.048623 -0.052785 11 H -0.000553 0.000785 0.000054 -0.000055 12 H -0.000601 0.001096 0.000062 -0.000053 13 H 0.466370 -0.044997 0.002183 -0.002798 14 C -0.044997 5.207962 0.394868 0.396974 15 H 0.002183 0.394868 0.450768 -0.021075 16 H -0.002798 0.396974 -0.021075 0.469749 Mulliken atomic charges: 1 1 C -0.426739 2 H 0.210203 3 H 0.202020 4 C -0.193773 5 C -0.469707 6 H 0.221209 7 C -0.446093 8 H 0.220623 9 H 0.230294 10 C -0.204735 11 H 0.223629 12 H 0.216593 13 H 0.216545 14 C -0.429606 15 H 0.222080 16 H 0.207458 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014516 4 C 0.027436 5 C -0.018791 7 C -0.005871 10 C 0.011810 14 C -0.000068 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1281 Y= -0.5199 Z= -0.0290 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0976 YY= -37.8978 ZZ= -38.9859 XY= -1.4900 XZ= -0.7031 YZ= 0.9616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4372 YY= 0.7627 ZZ= -0.3255 XY= -1.4900 XZ= -0.7031 YZ= 0.9616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2935 YYY= 0.1500 ZZZ= -0.6327 XYY= 1.6980 XXY= 5.1654 XXZ= -4.5739 XZZ= -4.3012 YZZ= -1.6713 YYZ= 1.5566 XYZ= -0.5748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4683 YYYY= -260.9138 ZZZZ= -88.6408 XXXY= -16.2515 XXXZ= -5.1166 YYYX= 5.9788 YYYZ= 0.4075 ZZZX= -0.1263 ZZZY= 3.3070 XXYY= -137.9843 XXZZ= -116.5546 YYZZ= -60.3672 XXYZ= -2.5639 YYXZ= 0.1687 ZZXY= -5.1103 N-N= 2.209191817907D+02 E-N=-9.800674442121D+02 KE= 2.312718598343D+02 1|1|UNPC-CHWS-269|FOpt|RHF|3-21G|C6H10|CK1510|04-Mar-2013|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,-1.9365849304,1.3 72640711,-4.1482708164|H,-2.8995016028,1.5877036494,-4.5705842729|H,-1 .2087993092,0.9461356942,-4.8147167879|C,-1.6628415841,1.618720829,-2. 8844627785|C,-0.323463036,1.3828706379,-2.2237887566|H,-2.4193962391,2 .0486693991,-2.250171286|C,-0.4383971581,0.7869993321,-0.8049855031|H, 0.2989363511,0.7502928152,-2.8463700834|H,0.1831913419,2.3411639681,-2 .133508962|C,-0.9107427427,-0.6477368468,-0.7154516948|H,0.535077108,0 .848643258,-0.3241084361|H,-1.1062265561,1.4106686448,-0.2144155279|H, -0.9798388273,-1.0239087902,0.2915249901|C,-1.2153230936,-1.4477523445 ,-1.7147746602|H,-1.1851415281,-1.1321038688,-2.7374975565|H,-1.527445 3534,-2.4597533785,-1.5382410677||Version=EM64W-G09RevC.01|State=1-A|H F=-231.6891602|RMSD=8.408e-009|RMSF=5.154e-006|Dipole=0.0935066,0.1274 825,0.1396579|Quadrupole=-0.6161588,-0.7237855,1.3399443,0.0884304,0.2 191458,0.9214592|PG=C01 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 17:35:23 2013.