Entering Link 1 = C:\G09W\l1.exe PID= 5052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\All the Gauche and A nti Bits\Gauche 5\gauche_opt5.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.48082 -2.6988 -0.81152 H 0.38101 -2.0566 0.0441 H 0.66555 -3.73681 -0.60973 C 0.38512 -2.23642 -2.04041 H 0.49066 -2.91092 -2.87371 C 0.12411 -0.79555 -2.40594 H 0.94426 -0.40307 -2.99549 H -0.77742 -0.7403 -3.01016 C -0.07186 0.09411 -1.14786 H -0.90781 -0.29639 -0.57287 H -0.33004 1.10086 -1.45714 C 1.16665 0.12723 -0.28739 H 1.46231 -0.81564 0.13613 C 1.88421 1.20572 -0.05362 H 2.76449 1.17697 0.56009 H 1.6219 2.16369 -0.46433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0773 estimate D2E/DX2 ! ! R5 R(4,6) 1.5093 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0872 estimate D2E/DX2 ! ! R10 R(9,11) 1.0844 estimate D2E/DX2 ! ! R11 R(9,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.0751 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0735 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3751 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7803 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8444 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6725 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0269 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2998 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.2829 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.0674 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.8681 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8767 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.1896 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.4549 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.6421 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3175 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7779 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5329 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7253 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7429 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5478 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.5324 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9135 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7766 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.962 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2614 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9924 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3446 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1893 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8371 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 119.7442 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.9615 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.9862 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -60.5943 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.7 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 177.6753 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.68 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -175.7551 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 62.5422 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 178.9629 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 61.8878 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.8149 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 61.6534 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -55.4217 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -177.1244 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.1852 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.89 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 57.4074 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -123.5174 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 175.3575 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -5.5673 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.4492 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.641 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.4118 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.6784 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480817 -2.698802 -0.811522 2 1 0 0.381010 -2.056600 0.044102 3 1 0 0.665551 -3.736806 -0.609730 4 6 0 0.385118 -2.236423 -2.040408 5 1 0 0.490662 -2.910918 -2.873707 6 6 0 0.124112 -0.795554 -2.405938 7 1 0 0.944261 -0.403075 -2.995492 8 1 0 -0.777420 -0.740297 -3.010162 9 6 0 -0.071857 0.094112 -1.147863 10 1 0 -0.907806 -0.296394 -0.572865 11 1 0 -0.330039 1.100858 -1.457135 12 6 0 1.166652 0.127228 -0.287394 13 1 0 1.462307 -0.815640 0.136129 14 6 0 1.884211 1.205717 -0.053620 15 1 0 2.764492 1.176969 0.560095 16 1 0 1.621896 2.163690 -0.464333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073451 1.825254 0.000000 4 C 1.316477 2.092255 2.092040 0.000000 5 H 2.073089 3.042284 2.416251 1.077252 0.000000 6 C 2.508337 2.767476 3.488622 1.509251 2.197256 7 H 3.202322 3.505785 4.108930 2.141493 2.551443 8 H 3.202018 3.521809 4.101622 2.128452 2.517588 9 C 2.866869 2.500285 3.938183 2.537095 3.510722 10 H 2.785103 2.267161 3.783285 2.754822 3.753042 11 H 3.938493 3.567751 5.011216 3.462528 4.332964 12 C 2.954915 2.344403 3.909700 3.044782 4.046765 13 H 2.325439 1.648531 3.118387 2.813588 3.793864 14 C 4.217724 3.593310 5.120832 4.247697 5.180884 15 H 4.702988 4.050086 5.469846 4.906656 5.802768 16 H 5.006639 4.428222 5.979263 4.834731 5.730307 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086693 1.754457 0.000000 9 C 1.553274 2.166431 2.159216 0.000000 10 H 2.161983 3.051337 2.480820 1.087165 0.000000 11 H 2.168607 2.500440 2.449877 1.084365 1.751588 12 C 2.535082 2.768478 3.456223 1.508446 2.136428 13 H 2.872851 3.200880 3.862797 2.197713 2.527791 14 C 3.554775 3.482287 4.428587 2.501846 3.212679 15 H 4.433937 4.295576 5.382172 3.483471 4.115843 16 H 3.843216 3.668002 4.546548 2.760284 3.530323 11 12 13 14 15 11 H 0.000000 12 C 2.134557 0.000000 13 H 3.069847 1.075073 0.000000 14 C 2.623690 1.316313 2.073618 0.000000 15 H 3.694743 2.091240 2.417834 1.073484 0.000000 16 H 2.434197 2.094214 3.043424 1.074805 1.824444 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 -1.654417 -1.154325 0.204174 2 1 0 -0.793758 -1.420985 0.789525 3 1 0 -2.412901 -1.906917 0.101196 4 6 0 -1.770150 0.030068 -0.358794 5 1 0 -2.648078 0.261441 -0.938604 6 6 0 -0.752425 1.140033 -0.258522 7 1 0 -0.388242 1.405909 -1.243884 8 1 0 -1.226631 2.018807 0.170181 9 6 0 0.450432 0.742610 0.640283 10 1 0 0.077240 0.495576 1.631055 11 1 0 1.116425 1.591989 0.744469 12 6 0 1.208012 -0.432466 0.074001 13 1 0 0.654033 -1.351173 0.004232 14 6 0 2.457061 -0.386131 -0.338806 15 1 0 2.951215 -1.249121 -0.743069 16 1 0 3.039621 0.515734 -0.289120 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5807775 2.2882367 1.9053008 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 223.1841858014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.678326187 A.U. after 12 cycles Convg = 0.3517D-08 -V/T = 2.0014 ********************************************************************** 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 -- -11.17445 -11.16996 -11.16656 -11.16570 -11.15602 Alpha occ. eigenvalues -- -11.15383 -1.10582 -1.04514 -0.97388 -0.88052 Alpha occ. eigenvalues -- -0.75924 -0.74627 -0.66861 -0.63179 -0.60006 Alpha occ. eigenvalues -- -0.59564 -0.54840 -0.53283 -0.50504 -0.47453 Alpha occ. eigenvalues -- -0.45813 -0.36272 -0.35697 Alpha virt. eigenvalues -- 0.18726 0.19101 0.27954 0.29611 0.31743 Alpha virt. eigenvalues -- 0.33118 0.33725 0.35453 0.36596 0.38148 Alpha virt. eigenvalues -- 0.38345 0.41438 0.44028 0.50593 0.53314 Alpha virt. eigenvalues -- 0.58998 0.63235 0.86698 0.92204 0.92922 Alpha virt. eigenvalues -- 0.96969 0.99337 1.01094 1.04091 1.06185 Alpha virt. eigenvalues -- 1.09230 1.10998 1.11536 1.13076 1.13707 Alpha virt. eigenvalues -- 1.17331 1.21256 1.29171 1.33151 1.33801 Alpha virt. eigenvalues -- 1.36786 1.38092 1.40083 1.42068 1.44113 Alpha virt. eigenvalues -- 1.46085 1.50058 1.64264 1.65180 1.67107 Alpha virt. eigenvalues -- 1.75306 1.77430 1.99027 2.08096 2.29802 Alpha virt. eigenvalues -- 2.58503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239454 0.406216 0.397523 0.539356 -0.042544 -0.075313 2 H 0.406216 0.478148 -0.021691 -0.055518 0.002157 -0.002266 3 H 0.397523 -0.021691 0.458547 -0.048452 -0.002470 0.002577 4 C 0.539356 -0.055518 -0.048452 5.268600 0.403644 0.264738 5 H -0.042544 0.002157 -0.002470 0.403644 0.454575 -0.038810 6 C -0.075313 -0.002266 0.002577 0.264738 -0.038810 5.450247 7 H 0.001037 0.000173 -0.000048 -0.045805 -0.000533 0.379566 8 H 0.001315 -0.000084 -0.000057 -0.049161 -0.000873 0.385820 9 C -0.007251 -0.002051 0.000015 -0.082125 0.002423 0.257765 10 H 0.001108 0.000950 -0.000024 -0.000731 -0.000010 -0.048745 11 H -0.000041 0.000083 0.000000 0.003388 -0.000031 -0.038002 12 C -0.016982 -0.009140 0.000234 0.002259 -0.000119 -0.093293 13 H -0.008033 -0.004283 0.000417 0.001377 -0.000029 -0.000016 14 C 0.000665 0.000534 -0.000003 0.000052 0.000000 0.000539 15 H 0.000003 -0.000014 0.000000 0.000003 0.000000 -0.000075 16 H -0.000010 -0.000007 0.000000 -0.000001 0.000000 0.000035 7 8 9 10 11 12 1 C 0.001037 0.001315 -0.007251 0.001108 -0.000041 -0.016982 2 H 0.000173 -0.000084 -0.002051 0.000950 0.000083 -0.009140 3 H -0.000048 -0.000057 0.000015 -0.000024 0.000000 0.000234 4 C -0.045805 -0.049161 -0.082125 -0.000731 0.003388 0.002259 5 H -0.000533 -0.000873 0.002423 -0.000010 -0.000031 -0.000119 6 C 0.379566 0.385820 0.257765 -0.048745 -0.038002 -0.093293 7 H 0.497921 -0.025261 -0.040332 0.003269 -0.000731 -0.000666 8 H -0.025261 0.504835 -0.039651 -0.001405 -0.002360 0.004078 9 C -0.040332 -0.039651 5.453859 0.385732 0.397031 0.263365 10 H 0.003269 -0.001405 0.385732 0.506400 -0.022351 -0.049477 11 H -0.000731 -0.002360 0.397031 -0.022351 0.484676 -0.048195 12 C -0.000666 0.004078 0.263365 -0.049477 -0.048195 5.323364 13 H -0.000030 -0.000006 -0.039839 -0.001165 0.001956 0.402689 14 C 0.000988 -0.000020 -0.077236 0.000855 0.000687 0.546951 15 H -0.000009 0.000001 0.002611 -0.000061 0.000064 -0.052988 16 H 0.000066 -0.000003 -0.001691 0.000062 0.002278 -0.055571 13 14 15 16 1 C -0.008033 0.000665 0.000003 -0.000010 2 H -0.004283 0.000534 -0.000014 -0.000007 3 H 0.000417 -0.000003 0.000000 0.000000 4 C 0.001377 0.000052 0.000003 -0.000001 5 H -0.000029 0.000000 0.000000 0.000000 6 C -0.000016 0.000539 -0.000075 0.000035 7 H -0.000030 0.000988 -0.000009 0.000066 8 H -0.000006 -0.000020 0.000001 -0.000003 9 C -0.039839 -0.077236 0.002611 -0.001691 10 H -0.001165 0.000855 -0.000061 0.000062 11 H 0.001956 0.000687 0.000064 0.002278 12 C 0.402689 0.546951 -0.052988 -0.055571 13 H 0.446435 -0.039090 -0.001602 0.002227 14 C -0.039090 5.186370 0.398138 0.399731 15 H -0.001602 0.398138 0.467346 -0.021980 16 H 0.002227 0.399731 -0.021980 0.474452 Mulliken atomic charges: 1 1 C -0.436501 2 H 0.206793 3 H 0.213430 4 C -0.201624 5 H 0.222617 6 C -0.444767 7 H 0.230396 8 H 0.222833 9 C -0.472622 10 H 0.225592 11 H 0.221549 12 C -0.216508 13 H 0.238993 14 C -0.419158 15 H 0.208564 16 H 0.200413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016279 4 C 0.020994 6 C 0.008461 9 C -0.025481 12 C 0.022485 14 C -0.010181 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 695.1618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2711 Y= 0.3627 Z= -0.0466 Tot= 0.4552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5430 YY= -36.8515 ZZ= -40.9504 XY= 0.4174 XZ= 0.3979 YZ= -0.3019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2386 YY= 1.9301 ZZ= -2.1687 XY= 0.4174 XZ= 0.3979 YZ= -0.3019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6748 YYY= -1.1814 ZZZ= 0.7977 XYY= -0.5513 XXY= 0.5068 XXZ= -7.6390 XZZ= -1.3547 YZZ= 1.6617 YYZ= 0.5245 XYZ= 2.3830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -615.9791 YYYY= -220.8388 ZZZZ= -95.9482 XXXY= 6.8370 XXXZ= 1.4145 YYYX= 3.1799 YYYZ= 0.8671 ZZZX= 2.0559 ZZZY= -1.8163 XXYY= -132.1317 XXZZ= -129.7071 YYZZ= -54.8765 XXYZ= 4.5304 YYXZ= -3.4642 ZZXY= -1.9419 N-N= 2.231841858014D+02 E-N=-9.846044114643D+02 KE= 2.313435919452D+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 -0.004733334 -0.007540033 0.001295476 2 1 -0.005547425 -0.014615206 -0.004296263 3 1 -0.000604798 -0.000223010 -0.000926052 4 6 0.001021988 -0.003210493 -0.003178472 5 1 0.001097765 -0.000067478 0.001062056 6 6 -0.004715482 0.003017001 0.010582586 7 1 0.001053385 -0.000443187 -0.000814954 8 1 0.000999294 -0.000495002 -0.001621059 9 6 -0.000334841 0.001278189 -0.003179565 10 1 0.000112005 0.000574359 -0.001263768 11 1 0.000366091 -0.000051482 0.000129530 12 6 0.005787944 0.006193083 0.003436296 13 1 0.005910403 0.014492072 -0.000574373 14 6 -0.000641082 0.000939904 -0.000621398 15 1 0.000034986 -0.000067347 0.000040300 16 1 0.000193103 0.000218631 -0.000070341 ------------------------------------------------------------------- Cartesian Forces: Max 0.014615206 RMS 0.004239396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067834941 RMS 0.014523108 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27375 0.31426 0.31507 Eigenvalues --- 0.35142 0.35198 0.35472 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62817 0.62859 RFO step: Lambda=-6.64711498D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.31733431 RMS(Int)= 0.01901581 Iteration 2 RMS(Cart)= 0.03617096 RMS(Int)= 0.00120233 Iteration 3 RMS(Cart)= 0.00085311 RMS(Int)= 0.00113738 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00113738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 -0.01164 0.00000 -0.01968 -0.01968 2.01077 R2 2.02853 -0.00006 0.00000 -0.00011 -0.00011 2.02842 R3 2.48778 0.00340 0.00000 0.00359 0.00359 2.49137 R4 2.03571 -0.00067 0.00000 -0.00114 -0.00114 2.03457 R5 2.85207 0.02151 0.00000 0.04138 0.04138 2.89345 R6 2.04777 0.00108 0.00000 0.00187 0.00187 2.04964 R7 2.05355 0.00005 0.00000 0.00008 0.00008 2.05363 R8 2.93526 0.01036 0.00000 0.02229 0.02229 2.95756 R9 2.05444 -0.00096 0.00000 -0.00168 -0.00168 2.05276 R10 2.04915 -0.00017 0.00000 -0.00030 -0.00030 2.04885 R11 2.85055 0.01100 0.00000 0.02112 0.02112 2.87167 R12 2.03159 -0.01131 0.00000 -0.01915 -0.01915 2.01244 R13 2.48747 0.00055 0.00000 0.00058 0.00058 2.48805 R14 2.02859 0.00005 0.00000 0.00009 0.00009 2.02868 R15 2.03109 0.00017 0.00000 0.00030 0.00030 2.03138 A1 2.03113 -0.00481 0.00000 -0.01554 -0.01593 2.01520 A2 2.12547 0.01155 0.00000 0.03737 0.03697 2.16244 A3 2.12659 -0.00672 0.00000 -0.02169 -0.02209 2.10450 A4 2.08868 -0.02351 0.00000 -0.06080 -0.06111 2.02757 A5 2.18213 0.04511 0.00000 0.11526 0.11495 2.29708 A6 2.01236 -0.02163 0.00000 -0.05471 -0.05503 1.95733 A7 1.92480 -0.01133 0.00000 -0.00807 -0.00875 1.91605 A8 1.90358 -0.03037 0.00000 -0.09249 -0.09332 1.81026 A9 1.95247 0.06783 0.00000 0.18141 0.18120 2.13367 A10 1.88280 0.00824 0.00000 -0.00597 -0.00866 1.87414 A11 1.90572 -0.02641 0.00000 -0.06638 -0.06897 1.83675 A12 1.89289 -0.00984 0.00000 -0.01483 -0.01270 1.88019 A13 1.89616 -0.00713 0.00000 -0.00087 -0.00415 1.89201 A14 1.90795 -0.00769 0.00000 -0.03461 -0.03347 1.87448 A15 1.95089 0.02592 0.00000 0.06917 0.06784 2.01873 A16 1.87680 0.00329 0.00000 -0.00164 -0.00116 1.87565 A17 1.91507 0.00318 0.00000 0.04209 0.04007 1.95514 A18 1.91537 -0.01830 0.00000 -0.07617 -0.07479 1.84059 A19 2.01669 0.01541 0.00000 0.04680 0.04680 2.06349 A20 2.17350 -0.00894 0.00000 -0.02285 -0.02285 2.15065 A21 2.09288 -0.00648 0.00000 -0.02400 -0.02401 2.06888 A22 2.12540 -0.00023 0.00000 -0.00076 -0.00076 2.12465 A23 2.12864 0.00033 0.00000 0.00107 0.00107 2.12971 A24 2.02914 -0.00010 0.00000 -0.00032 -0.00032 2.02883 D1 -3.14146 0.00976 0.00000 0.07661 0.07647 -3.06499 D2 -0.00601 0.00388 0.00000 0.02491 0.02503 0.01901 D3 0.00330 0.00240 0.00000 0.02181 0.02169 0.02499 D4 3.13875 -0.00349 0.00000 -0.02989 -0.02976 3.10899 D5 2.08993 0.01716 0.00000 0.13647 0.13720 2.22713 D6 -2.12863 0.00211 0.00000 0.06839 0.07086 -2.05777 D7 -0.03467 0.01247 0.00000 0.10296 0.10000 0.06533 D8 -1.05757 0.01148 0.00000 0.08673 0.08730 -0.97027 D9 1.00705 -0.00357 0.00000 0.01865 0.02096 1.02802 D10 3.10102 0.00679 0.00000 0.05322 0.05010 -3.13207 D11 -1.02416 0.00612 0.00000 0.07081 0.06936 -0.95480 D12 -3.06751 0.01050 0.00000 0.09258 0.09101 -2.97649 D13 1.09157 0.02181 0.00000 0.16691 0.16581 1.25738 D14 3.12349 -0.00636 0.00000 0.00634 0.00720 3.13070 D15 1.08015 -0.00197 0.00000 0.02812 0.02886 1.10900 D16 -1.04397 0.00933 0.00000 0.10245 0.10365 -0.94031 D17 1.07606 0.00400 0.00000 0.05871 0.05907 1.13513 D18 -0.96729 0.00839 0.00000 0.08048 0.08072 -0.88657 D19 -3.09140 0.01969 0.00000 0.15482 0.15552 -2.93588 D20 -1.10279 -0.00454 0.00000 -0.03625 -0.03763 -1.14042 D21 2.02266 -0.00501 0.00000 -0.03994 -0.04138 1.98128 D22 1.00195 0.00555 0.00000 0.03625 0.03760 1.03955 D23 -2.15579 0.00508 0.00000 0.03256 0.03386 -2.12193 D24 3.06057 0.00054 0.00000 0.01394 0.01405 3.07462 D25 -0.09717 0.00007 0.00000 0.01025 0.01031 -0.08686 D26 -3.13198 0.00015 0.00000 0.00162 0.00157 -3.13040 D27 0.01119 0.00005 0.00000 0.00084 0.00079 0.01198 D28 -0.00719 -0.00015 0.00000 -0.00162 -0.00157 -0.00876 D29 3.13598 -0.00026 0.00000 -0.00240 -0.00235 3.13363 Item Value Threshold Converged? Maximum Force 0.067835 0.000450 NO RMS Force 0.014523 0.000300 NO Maximum Displacement 1.261689 0.001800 NO RMS Displacement 0.333783 0.001200 NO Predicted change in Energy=-3.858594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285756 -3.108240 -0.953888 2 1 0 0.102024 -2.724257 0.021309 3 1 0 0.381154 -4.175388 -1.019242 4 6 0 0.341981 -2.362121 -2.039365 5 1 0 0.462367 -2.887800 -2.971211 6 6 0 0.201429 -0.851102 -2.243022 7 1 0 1.051359 -0.475473 -2.802423 8 1 0 -0.673792 -0.757222 -2.880337 9 6 0 0.026943 0.140442 -1.044756 10 1 0 -0.823948 -0.183781 -0.452425 11 1 0 -0.217037 1.111616 -1.460447 12 6 0 1.263593 0.364584 -0.190528 13 1 0 1.644919 -0.457265 0.369158 14 6 0 1.896913 1.517102 -0.126488 15 1 0 2.774955 1.646082 0.477560 16 1 0 1.565350 2.380887 -0.673741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064053 0.000000 3 H 1.073396 1.807330 0.000000 4 C 1.318376 2.105967 2.080894 0.000000 5 H 2.037002 3.018571 2.339799 1.076647 0.000000 6 C 2.600701 2.940371 3.546944 1.531146 2.178643 7 H 3.306764 3.732523 4.161524 2.155207 2.488920 8 H 3.187354 3.590357 4.032424 2.077193 2.416295 9 C 3.260242 3.057553 4.330417 2.711332 3.615394 10 H 3.167865 2.745153 4.207907 2.936484 3.912877 11 H 4.279788 4.124478 5.338999 3.565740 4.328895 12 C 3.687735 3.306820 4.698597 3.420891 4.353409 13 H 3.259669 2.764195 4.165237 3.335732 4.296976 14 C 4.967313 4.607884 5.958102 4.596225 5.436316 15 H 5.554163 5.143208 6.469947 5.321651 6.148022 16 H 5.643257 5.356016 6.671314 5.085045 5.852692 6 7 8 9 10 6 C 0.000000 7 H 1.084624 0.000000 8 H 1.086736 1.749743 0.000000 9 C 1.565071 2.125600 2.160136 0.000000 10 H 2.168629 3.020655 2.499227 1.086274 0.000000 11 H 2.154020 2.434868 2.391081 1.084206 1.750000 12 C 2.611287 2.751861 3.499569 1.519621 2.174195 13 H 3.010358 3.226697 4.003200 2.230304 2.616314 14 C 3.600385 3.441794 4.400540 2.497037 3.225263 15 H 4.501170 4.269669 5.380074 3.483672 4.143112 16 H 3.843004 3.599204 4.441908 2.742980 3.512157 11 12 13 14 15 11 H 0.000000 12 C 2.088783 0.000000 13 H 3.045607 1.064939 0.000000 14 C 2.532320 1.316621 2.051168 0.000000 15 H 3.604656 2.091123 2.390147 1.073531 0.000000 16 H 2.325265 2.095239 3.024743 1.074962 1.824438 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 -2.228170 -0.982347 0.146505 2 1 0 -1.626876 -1.526401 0.835462 3 1 0 -3.181515 -1.420462 -0.080135 4 6 0 -1.884814 0.180973 -0.370126 5 1 0 -2.618715 0.656995 -0.997788 6 6 0 -0.630742 1.041544 -0.193691 7 1 0 -0.218078 1.292410 -1.164868 8 1 0 -1.008685 1.960820 0.245724 9 6 0 0.591290 0.570922 0.663398 10 1 0 0.235099 0.315711 1.657373 11 1 0 1.261147 1.417354 0.765123 12 6 0 1.431857 -0.540176 0.056639 13 1 0 0.983016 -1.496936 -0.074687 14 6 0 2.677985 -0.371113 -0.333331 15 1 0 3.246856 -1.170764 -0.768547 16 1 0 3.183312 0.572456 -0.234020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5800316 1.7900480 1.5958287 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 215.3528924048 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) = -231.683374553 A.U. after 13 cycles Convg = 0.2764D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003334522 0.004847694 -0.004268846 2 1 0.001651680 0.005441741 0.006763060 3 1 -0.000092353 -0.000120300 -0.000469559 4 6 0.003136145 0.003140118 0.003751944 5 1 0.003083571 0.002456799 -0.002347593 6 6 0.000918085 0.001103400 0.004479807 7 1 0.000817928 -0.005720904 -0.004346767 8 1 0.000268699 0.005917068 -0.001476608 9 6 -0.001084021 -0.007226903 0.001676140 10 1 0.002632612 0.000724649 0.003707211 11 1 -0.004939833 -0.002104582 -0.003420012 12 6 -0.002919452 -0.001207902 -0.006762580 13 1 0.000192802 -0.008293008 0.002984532 14 6 -0.000201005 0.000948945 -0.000395574 15 1 -0.000168037 0.000019929 -0.000023312 16 1 0.000037701 0.000073256 0.000148159 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293008 RMS 0.003385653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027142780 RMS 0.006212697 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.05D-03 DEPred=-3.86D-02 R= 1.31D-01 Trust test= 1.31D-01 RLast= 4.83D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00654 0.00715 0.01675 0.01742 Eigenvalues --- 0.03177 0.03196 0.03196 0.03197 0.03253 Eigenvalues --- 0.04178 0.05404 0.05451 0.09760 0.10755 Eigenvalues --- 0.13216 0.14006 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16205 0.21969 0.22010 Eigenvalues --- 0.22069 0.27025 0.30346 0.31493 0.35141 Eigenvalues --- 0.35188 0.35468 0.35552 0.35795 0.36331 Eigenvalues --- 0.36629 0.36635 0.36793 0.36797 0.46941 Eigenvalues --- 0.62857 0.62975 RFO step: Lambda=-8.35512090D-03 EMin= 2.67770743D-03 Quartic linear search produced a step of -0.51270. Iteration 1 RMS(Cart)= 0.21242525 RMS(Int)= 0.02991890 Iteration 2 RMS(Cart)= 0.06827363 RMS(Int)= 0.00121028 Iteration 3 RMS(Cart)= 0.00201766 RMS(Int)= 0.00054672 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00054672 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01077 0.00788 0.01009 -0.00909 0.00100 2.01177 R2 2.02842 0.00014 0.00005 0.00008 0.00014 2.02856 R3 2.49137 -0.00401 -0.00184 0.00055 -0.00129 2.49008 R4 2.03457 0.00118 0.00059 0.00047 0.00105 2.03562 R5 2.89345 -0.01469 -0.02121 0.01769 -0.00352 2.88993 R6 2.04964 0.00090 -0.00096 0.00315 0.00219 2.05183 R7 2.05363 0.00116 -0.00004 0.00173 0.00169 2.05532 R8 2.95756 -0.01169 -0.01143 0.00050 -0.01093 2.94662 R9 2.05276 -0.00026 0.00086 -0.00205 -0.00119 2.05157 R10 2.04885 0.00054 0.00015 0.00046 0.00061 2.04946 R11 2.87167 -0.00601 -0.01083 0.01142 0.00059 2.87226 R12 2.01244 0.00804 0.00982 -0.00832 0.00150 2.01395 R13 2.48805 0.00074 -0.00030 0.00121 0.00091 2.48896 R14 2.02868 -0.00015 -0.00005 -0.00011 -0.00016 2.02852 R15 2.03138 -0.00003 -0.00015 0.00026 0.00011 2.03149 A1 2.01520 0.00193 0.00817 -0.00757 0.00043 2.01563 A2 2.16244 -0.00285 -0.01895 0.02432 0.00520 2.16764 A3 2.10450 0.00102 0.01132 -0.01574 -0.00458 2.09992 A4 2.02757 0.01162 0.03133 -0.02735 0.00356 2.03113 A5 2.29708 -0.01666 -0.05893 0.07145 0.01210 2.30918 A6 1.95733 0.00506 0.02821 -0.04229 -0.01449 1.94284 A7 1.91605 0.00189 0.00449 -0.03520 -0.03025 1.88580 A8 1.81026 0.01335 0.04785 -0.03891 0.00932 1.81958 A9 2.13367 -0.02714 -0.09290 0.10167 0.00883 2.14250 A10 1.87414 -0.00471 0.00444 0.00835 0.01416 1.88830 A11 1.83675 0.01473 0.03536 -0.03443 0.00225 1.83900 A12 1.88019 0.00301 0.00651 -0.00751 -0.00214 1.87806 A13 1.89201 0.00755 0.00213 -0.01224 -0.00892 1.88310 A14 1.87448 -0.00042 0.01716 -0.01148 0.00495 1.87943 A15 2.01873 -0.01355 -0.03478 0.02941 -0.00515 2.01358 A16 1.87565 -0.00208 0.00059 0.00832 0.00899 1.88464 A17 1.95514 -0.00065 -0.02055 -0.01058 -0.03034 1.92480 A18 1.84059 0.00968 0.03834 -0.00413 0.03356 1.87415 A19 2.06349 -0.00426 -0.02399 0.02936 0.00536 2.06885 A20 2.15065 0.00124 0.01171 -0.01866 -0.00695 2.14370 A21 2.06888 0.00303 0.01231 -0.01062 0.00168 2.07056 A22 2.12465 -0.00006 0.00039 -0.00085 -0.00047 2.12418 A23 2.12971 0.00016 -0.00055 0.00142 0.00086 2.13058 A24 2.02883 -0.00009 0.00016 -0.00056 -0.00040 2.02843 D1 -3.06499 -0.00305 -0.03921 -0.04789 -0.08719 3.13101 D2 0.01901 -0.00224 -0.01283 -0.00637 -0.01911 -0.00010 D3 0.02499 -0.00058 -0.01112 -0.02349 -0.03470 -0.00971 D4 3.10899 0.00023 0.01526 0.01803 0.03338 -3.14082 D5 2.22713 -0.00110 -0.07034 -0.13120 -0.20175 2.02538 D6 -2.05777 0.00108 -0.03633 -0.15654 -0.19406 -2.25183 D7 0.06533 -0.00126 -0.05127 -0.13277 -0.18244 -0.11711 D8 -0.97027 -0.00011 -0.04476 -0.09076 -0.13586 -1.10613 D9 1.02802 0.00207 -0.01075 -0.11610 -0.12817 0.89984 D10 -3.13207 -0.00027 -0.02569 -0.09233 -0.11655 3.03457 D11 -0.95480 0.00000 -0.03556 -0.23038 -0.26527 -1.22007 D12 -2.97649 -0.00120 -0.04666 -0.22790 -0.27380 3.03290 D13 1.25738 -0.00497 -0.08501 -0.23231 -0.31678 0.94060 D14 3.13070 0.00445 -0.00369 -0.22730 -0.23140 2.89929 D15 1.10900 0.00325 -0.01479 -0.22482 -0.23993 0.86907 D16 -0.94031 -0.00051 -0.05314 -0.22923 -0.28291 -1.22323 D17 1.13513 0.00150 -0.03029 -0.21716 -0.24768 0.88745 D18 -0.88657 0.00030 -0.04139 -0.21468 -0.25620 -1.14277 D19 -2.93588 -0.00347 -0.07974 -0.21910 -0.29919 3.04811 D20 -1.14042 -0.00006 0.01929 -0.00231 0.01760 -1.12282 D21 1.98128 0.00012 0.02121 0.00209 0.02395 2.00524 D22 1.03955 -0.00139 -0.01928 -0.00409 -0.02379 1.01576 D23 -2.12193 -0.00122 -0.01736 0.00031 -0.01744 -2.13937 D24 3.07462 0.00151 -0.00721 -0.00201 -0.00945 3.06516 D25 -0.08686 0.00169 -0.00528 0.00239 -0.00310 -0.08996 D26 -3.13040 -0.00012 -0.00081 -0.00334 -0.00412 -3.13452 D27 0.01198 0.00005 -0.00041 -0.00129 -0.00167 0.01031 D28 -0.00876 -0.00002 0.00081 0.00151 0.00229 -0.00647 D29 3.13363 0.00015 0.00121 0.00356 0.00474 3.13836 Item Value Threshold Converged? Maximum Force 0.027143 0.000450 NO RMS Force 0.006213 0.000300 NO Maximum Displacement 1.030441 0.001800 NO RMS Displacement 0.272850 0.001200 NO Predicted change in Energy=-8.116957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564633 -2.971711 -0.895466 2 1 0 0.647310 -2.517175 0.063646 3 1 0 0.700273 -4.036390 -0.915307 4 6 0 0.315103 -2.312130 -2.008569 5 1 0 0.268070 -2.897680 -2.911502 6 6 0 0.080728 -0.828375 -2.295355 7 1 0 0.886488 -0.477637 -2.933051 8 1 0 -0.841343 -0.809432 -2.871865 9 6 0 -0.047103 0.239257 -1.166110 10 1 0 -0.987257 0.068708 -0.650702 11 1 0 -0.096355 1.214226 -1.638564 12 6 0 1.100749 0.274678 -0.170428 13 1 0 1.264110 -0.577228 0.448733 14 6 0 1.910469 1.306559 -0.050718 15 1 0 2.719776 1.309794 0.654479 16 1 0 1.798314 2.192600 -0.649064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064581 0.000000 3 H 1.073469 1.808085 0.000000 4 C 1.317692 2.108668 2.077656 0.000000 5 H 2.039077 3.023262 2.338430 1.077205 0.000000 6 C 2.605330 2.956001 3.546791 1.529283 2.167200 7 H 3.236626 3.632783 4.095204 2.132255 2.497902 8 H 3.249365 3.708058 4.076513 2.083445 2.364983 9 C 3.279906 3.097164 4.347716 2.711181 3.603623 10 H 3.422341 3.141479 4.446303 3.034524 3.935292 11 H 4.302461 4.168202 5.359729 3.569508 4.319832 12 C 3.369293 2.838104 4.393237 3.269186 4.274423 13 H 2.833670 2.071745 3.760894 3.154177 4.203305 14 C 4.563821 4.028596 5.546098 4.412854 5.343893 15 H 5.037684 4.392026 5.926577 5.098295 6.035721 16 H 5.315335 4.900484 6.330632 4.933636 5.776783 6 7 8 9 10 6 C 0.000000 7 H 1.085782 0.000000 8 H 1.087629 1.760464 0.000000 9 C 1.559286 2.123113 2.154104 0.000000 10 H 2.156440 3.003087 2.392904 1.085644 0.000000 11 H 2.152894 2.346077 2.484197 1.084529 1.755503 12 C 2.602399 2.871232 3.499254 1.519935 2.152407 13 H 2.998914 3.404259 3.938683 2.234646 2.587401 14 C 3.597817 3.541149 4.473115 2.493055 3.207658 15 H 4.498651 4.407519 5.441304 3.480836 4.121394 16 H 3.845343 3.630178 4.573930 2.736504 3.502903 11 12 13 14 15 11 H 0.000000 12 C 2.114529 0.000000 13 H 3.068710 1.065734 0.000000 14 C 2.560688 1.317102 2.053262 0.000000 15 H 3.632874 2.091217 2.392101 1.073448 0.000000 16 H 2.350765 2.096215 3.026959 1.075019 1.824188 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 -1.974835 -1.134051 0.136906 2 1 0 -1.205841 -1.675877 0.635311 3 1 0 -2.894426 -1.667713 -0.011054 4 6 0 -1.850471 0.107231 -0.287433 5 1 0 -2.706553 0.530707 -0.785592 6 6 0 -0.693092 1.104939 -0.226136 7 1 0 -0.382041 1.322235 -1.243463 8 1 0 -1.137331 2.005033 0.192698 9 6 0 0.624908 0.821057 0.557227 10 1 0 0.393902 0.842945 1.617783 11 1 0 1.313808 1.632086 0.347815 12 6 0 1.329221 -0.477078 0.198074 13 1 0 0.833970 -1.398387 0.402293 14 6 0 2.518058 -0.511454 -0.367824 15 1 0 2.996367 -1.438843 -0.619739 16 1 0 3.065413 0.383941 -0.600927 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5244934 2.0261335 1.6901503 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 217.2490770043 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) = -231.681286883 A.U. after 13 cycles Convg = 0.4456D-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 -0.002135624 0.002792155 -0.002756125 2 1 -0.001040998 0.002839627 0.003739510 3 1 -0.000022237 -0.000228684 -0.000212179 4 6 0.002782105 0.003432606 0.002240841 5 1 -0.000444688 0.001051244 -0.001634364 6 6 0.003589352 -0.000049997 0.002354180 7 1 -0.000698213 -0.004545919 -0.004686491 8 1 0.002135471 0.005729598 -0.002501685 9 6 -0.000886939 -0.012723211 0.008526951 10 1 0.000757459 0.001060415 0.002923723 11 1 -0.003137507 -0.001641416 -0.001513399 12 6 0.000414293 0.006358921 -0.009224772 13 1 -0.001900177 -0.004231144 0.002010823 14 6 0.000446435 0.000166634 0.000616474 15 1 0.000003746 0.000272323 0.000154335 16 1 0.000137521 -0.000283150 -0.000037821 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723211 RMS 0.003504189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016178748 RMS 0.003551075 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.09D-03 DEPred=-8.12D-03 R=-2.57D-01 Trust test=-2.57D-01 RLast= 9.11D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00535 0.00665 0.01666 0.01737 Eigenvalues --- 0.03166 0.03193 0.03195 0.03196 0.03320 Eigenvalues --- 0.04302 0.05335 0.05460 0.09713 0.10816 Eigenvalues --- 0.13013 0.13443 0.15906 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.20868 0.22012 Eigenvalues --- 0.22047 0.24134 0.27922 0.31275 0.31524 Eigenvalues --- 0.35149 0.35236 0.35503 0.35555 0.36326 Eigenvalues --- 0.36626 0.36635 0.36760 0.36796 0.36810 Eigenvalues --- 0.62806 0.62857 RFO step: Lambda=-1.14171139D-02 EMin= 2.62736051D-03 Quartic linear search produced a step of -0.79552. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.19458854 RMS(Int)= 0.03690182 Iteration 2 RMS(Cart)= 0.08288485 RMS(Int)= 0.00139006 Iteration 3 RMS(Cart)= 0.00248144 RMS(Int)= 0.00028793 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00028793 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01177 0.00450 -0.00079 0.01323 0.01244 2.02420 R2 2.02856 0.00023 -0.00011 0.00039 0.00028 2.02884 R3 2.49008 -0.00266 0.00103 -0.00402 -0.00300 2.48708 R4 2.03562 0.00082 -0.00084 0.00201 0.00118 2.03680 R5 2.88993 -0.00947 0.00280 -0.03013 -0.02733 2.86260 R6 2.05183 0.00077 -0.00174 0.00151 -0.00023 2.05160 R7 2.05532 -0.00038 -0.00134 0.00046 -0.00088 2.05444 R8 2.94662 -0.00470 0.00870 -0.02159 -0.01289 2.93373 R9 2.05157 0.00057 0.00095 0.00064 0.00159 2.05316 R10 2.04946 -0.00067 -0.00049 -0.00037 -0.00085 2.04861 R11 2.87226 -0.00487 -0.00047 -0.01405 -0.01452 2.85774 R12 2.01395 0.00426 -0.00120 0.01305 0.01185 2.02580 R13 2.48896 0.00055 -0.00072 0.00069 -0.00003 2.48893 R14 2.02852 0.00011 0.00012 0.00000 0.00013 2.02865 R15 2.03149 -0.00023 -0.00009 -0.00032 -0.00040 2.03109 A1 2.01563 0.00095 -0.00034 0.00740 0.00724 2.02287 A2 2.16764 -0.00146 -0.00414 -0.01279 -0.01674 2.15090 A3 2.09992 0.00051 0.00365 0.00538 0.00921 2.10913 A4 2.03113 0.00617 -0.00283 0.03548 0.03273 2.06386 A5 2.30918 -0.00861 -0.00962 -0.04922 -0.05876 2.25042 A6 1.94284 0.00245 0.01153 0.01373 0.02536 1.96820 A7 1.88580 0.00172 0.02407 -0.00509 0.01983 1.90563 A8 1.81958 0.00772 -0.00742 0.04912 0.04109 1.86068 A9 2.14250 -0.01618 -0.00702 -0.08428 -0.09080 2.05169 A10 1.88830 -0.00435 -0.01126 -0.01194 -0.02386 1.86444 A11 1.83900 0.00944 -0.00179 0.05282 0.05148 1.89048 A12 1.87806 0.00188 0.00170 0.00247 0.00439 1.88245 A13 1.88310 0.00399 0.00709 0.02175 0.02938 1.91247 A14 1.87943 -0.00180 -0.00394 -0.00661 -0.01056 1.86887 A15 2.01358 -0.00330 0.00410 -0.03068 -0.02634 1.98725 A16 1.88464 -0.00099 -0.00715 -0.00202 -0.00933 1.87530 A17 1.92480 -0.00020 0.02414 -0.01366 0.01084 1.93563 A18 1.87415 0.00227 -0.02670 0.03246 0.00538 1.87953 A19 2.06885 -0.00391 -0.00427 -0.02127 -0.02553 2.04332 A20 2.14370 0.00265 0.00553 0.00900 0.01453 2.15823 A21 2.07056 0.00126 -0.00134 0.01237 0.01104 2.08160 A22 2.12418 0.00029 0.00037 0.00075 0.00112 2.12530 A23 2.13058 -0.00017 -0.00069 -0.00030 -0.00099 2.12959 A24 2.02843 -0.00012 0.00032 -0.00045 -0.00013 2.02830 D1 3.13101 0.00151 0.06936 -0.01479 0.05479 -3.09738 D2 -0.00010 0.00049 0.01520 -0.01434 0.00064 0.00054 D3 -0.00971 0.00049 0.02761 -0.00072 0.02710 0.01739 D4 -3.14082 -0.00052 -0.02655 -0.00027 -0.02705 3.11532 D5 2.02538 0.00257 0.16050 0.02585 0.18607 2.21145 D6 -2.25183 0.00205 0.15438 0.03354 0.18830 -2.06353 D7 -0.11711 0.00033 0.14514 0.02261 0.16718 0.05007 D8 -1.10613 0.00157 0.10808 0.02616 0.13427 -0.97185 D9 0.89984 0.00106 0.10196 0.03385 0.13650 1.03634 D10 3.03457 -0.00067 0.09272 0.02292 0.11538 -3.13324 D11 -1.22007 0.00106 0.21103 0.07423 0.28477 -0.93529 D12 3.03290 0.00109 0.21781 0.06880 0.28620 -2.96409 D13 0.94060 0.00161 0.25201 0.05176 0.30309 1.24368 D14 2.89929 0.00193 0.18409 0.09513 0.27961 -3.10428 D15 0.86907 0.00196 0.19087 0.08971 0.28103 1.15010 D16 -1.22323 0.00249 0.22506 0.07266 0.29792 -0.92531 D17 0.88745 0.00151 0.19703 0.08227 0.27953 1.16697 D18 -1.14277 0.00154 0.20382 0.07684 0.28095 -0.86182 D19 3.04811 0.00207 0.23801 0.05980 0.29784 -2.93723 D20 -1.12282 -0.00233 -0.01400 -0.01029 -0.02419 -1.14701 D21 2.00524 -0.00184 -0.01906 -0.00081 -0.01981 1.98543 D22 1.01576 0.00039 0.01893 -0.01494 0.00378 1.01953 D23 -2.13937 0.00088 0.01387 -0.00546 0.00816 -2.13121 D24 3.06516 0.00041 0.00752 -0.00601 0.00168 3.06685 D25 -0.08996 0.00090 0.00246 0.00347 0.00606 -0.08389 D26 -3.13452 -0.00041 0.00327 -0.00695 -0.00371 -3.13823 D27 0.01031 -0.00042 0.00133 -0.00587 -0.00457 0.00574 D28 -0.00647 0.00004 -0.00182 0.00229 0.00050 -0.00597 D29 3.13836 0.00004 -0.00377 0.00337 -0.00037 3.13799 Item Value Threshold Converged? Maximum Force 0.016179 0.000450 NO RMS Force 0.003551 0.000300 NO Maximum Displacement 0.946130 0.001800 NO RMS Displacement 0.246920 0.001200 NO Predicted change in Energy=-5.682043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311642 -2.957689 -0.896792 2 1 0 0.146640 -2.477260 0.046262 3 1 0 0.422701 -4.025109 -0.866273 4 6 0 0.350719 -2.307634 -2.040487 5 1 0 0.480728 -2.876698 -2.946564 6 6 0 0.185550 -0.824117 -2.298513 7 1 0 1.034563 -0.465053 -2.872014 8 1 0 -0.691110 -0.714606 -2.932074 9 6 0 0.001580 0.102900 -1.066871 10 1 0 -0.820870 -0.260755 -0.457137 11 1 0 -0.279869 1.079914 -1.442975 12 6 0 1.254234 0.273363 -0.236990 13 1 0 1.626377 -0.595458 0.268833 14 6 0 1.901262 1.414355 -0.117824 15 1 0 2.790360 1.500443 0.477598 16 1 0 1.569460 2.311470 -0.608026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071163 0.000000 3 H 1.073617 1.817903 0.000000 4 C 1.316106 2.103555 2.081749 0.000000 5 H 2.058328 3.037791 2.376936 1.077827 0.000000 6 C 2.555943 2.869209 3.514811 1.514820 2.172599 7 H 3.261495 3.654275 4.131752 2.134054 2.475545 8 H 3.190502 3.560795 4.058022 2.101922 2.459279 9 C 3.080952 2.813775 4.154280 2.623071 3.555394 10 H 2.957927 2.470299 3.985502 2.840658 3.838562 11 H 4.117090 3.879848 5.185311 3.497162 4.300472 12 C 3.429798 2.978745 4.423156 3.275742 4.226462 13 H 2.944036 2.404234 3.807862 3.145125 4.105526 14 C 4.716826 4.272035 5.686307 4.466992 5.332243 15 H 5.282796 4.795563 6.159832 5.176297 6.018193 16 H 5.424899 5.038297 6.444687 4.987324 5.794064 6 7 8 9 10 6 C 0.000000 7 H 1.085659 0.000000 8 H 1.087164 1.744658 0.000000 9 C 1.552465 2.155960 2.151074 0.000000 10 H 2.172769 3.052213 2.519551 1.086483 0.000000 11 H 2.138666 2.481291 2.367876 1.084078 1.749844 12 C 2.568351 2.745335 3.467554 1.512251 2.154021 13 H 2.952886 3.198777 3.953575 2.216252 2.574505 14 C 3.565085 3.445128 4.378684 2.495876 3.214207 15 H 4.460427 4.262148 5.352845 3.480777 4.125110 16 H 3.821631 3.622270 4.434920 2.747102 3.514653 11 12 13 14 15 11 H 0.000000 12 C 2.111492 0.000000 13 H 3.061198 1.072006 0.000000 14 C 2.573948 1.317083 2.065045 0.000000 15 H 3.645786 2.091900 2.406499 1.073515 0.000000 16 H 2.373581 2.095451 3.036832 1.074805 1.823991 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 -2.041485 -1.029037 0.165135 2 1 0 -1.349644 -1.496402 0.836191 3 1 0 -2.946605 -1.572821 -0.029052 4 6 0 -1.833627 0.151366 -0.378537 5 1 0 -2.602820 0.564588 -1.010439 6 6 0 -0.651179 1.082856 -0.208765 7 1 0 -0.260129 1.344926 -1.187057 8 1 0 -1.037760 1.998745 0.231267 9 6 0 0.528714 0.592240 0.672877 10 1 0 0.153947 0.288325 1.646340 11 1 0 1.184883 1.441168 0.827758 12 6 0 1.346779 -0.511573 0.040999 13 1 0 0.858429 -1.453211 -0.114011 14 6 0 2.602686 -0.368929 -0.329216 15 1 0 3.154410 -1.172944 -0.778211 16 1 0 3.133958 0.556095 -0.197737 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2649537 1.9501204 1.7103187 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 218.4049993451 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) = -231.688472448 A.U. after 13 cycles Convg = 0.5515D-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 -0.002110874 0.000854824 -0.000411977 2 1 0.000866957 0.001432470 0.001012349 3 1 -0.000047290 0.000156637 0.000205698 4 6 0.000398825 0.000075738 -0.002198204 5 1 0.002093490 -0.000352976 0.000649875 6 6 -0.001651846 0.000267924 0.005058558 7 1 0.000378998 -0.000877008 -0.000205482 8 1 0.000096058 0.001323943 -0.001188208 9 6 0.000868934 -0.000390969 -0.002333590 10 1 0.001385343 -0.000701610 0.000124694 11 1 -0.002315415 0.000303789 0.000407336 12 6 -0.000120433 0.000452113 -0.001300533 13 1 0.000196880 -0.002003601 0.000128246 14 6 0.000049756 -0.000450817 0.000159619 15 1 0.000097051 -0.000085392 -0.000206408 16 1 -0.000186434 -0.000005065 0.000098028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058558 RMS 0.001228255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006377332 RMS 0.001770180 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 DE= -5.10D-03 DEPred=-5.68D-03 R= 8.97D-01 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.5227D-01 5.3375D-01 Trust test= 8.97D-01 RLast= 1.78D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00595 0.00675 0.01688 0.01761 Eigenvalues --- 0.03195 0.03196 0.03197 0.03289 0.03594 Eigenvalues --- 0.04419 0.05430 0.05519 0.09522 0.10080 Eigenvalues --- 0.13107 0.13710 0.15857 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16172 0.21253 0.21993 Eigenvalues --- 0.22460 0.23960 0.27655 0.31511 0.32504 Eigenvalues --- 0.35158 0.35223 0.35485 0.35535 0.36331 Eigenvalues --- 0.36627 0.36632 0.36793 0.36797 0.37375 Eigenvalues --- 0.62836 0.62914 RFO step: Lambda=-1.58004904D-03 EMin= 3.15222628D-03 Quartic linear search produced a step of 0.27166. Iteration 1 RMS(Cart)= 0.11958332 RMS(Int)= 0.00661288 Iteration 2 RMS(Cart)= 0.00820246 RMS(Int)= 0.00021725 Iteration 3 RMS(Cart)= 0.00003280 RMS(Int)= 0.00021632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02420 0.00140 0.00365 -0.00071 0.00294 2.02714 R2 2.02884 -0.00015 0.00011 -0.00086 -0.00074 2.02810 R3 2.48708 -0.00047 -0.00117 0.00171 0.00054 2.48762 R4 2.03680 -0.00011 0.00061 -0.00207 -0.00146 2.03534 R5 2.86260 -0.00212 -0.00838 0.00570 -0.00268 2.85991 R6 2.05160 0.00011 0.00053 -0.00216 -0.00163 2.04997 R7 2.05444 0.00075 0.00022 0.00160 0.00182 2.05626 R8 2.93373 -0.00404 -0.00647 -0.00278 -0.00925 2.92448 R9 2.05316 -0.00074 0.00011 -0.00222 -0.00211 2.05105 R10 2.04861 0.00073 -0.00007 0.00271 0.00265 2.05125 R11 2.85774 -0.00082 -0.00378 0.00194 -0.00185 2.85589 R12 2.02580 0.00175 0.00363 0.00030 0.00393 2.02973 R13 2.48893 -0.00048 0.00024 -0.00201 -0.00177 2.48716 R14 2.02865 -0.00004 -0.00001 -0.00010 -0.00011 2.02854 R15 2.03109 0.00001 -0.00008 0.00016 0.00008 2.03116 A1 2.02287 0.00036 0.00208 0.00085 0.00288 2.02575 A2 2.15090 -0.00114 -0.00313 -0.01027 -0.01346 2.13744 A3 2.10913 0.00079 0.00126 0.00961 0.01082 2.11994 A4 2.06386 0.00239 0.00986 -0.00196 0.00788 2.07174 A5 2.25042 -0.00631 -0.01268 -0.03173 -0.04442 2.20599 A6 1.96820 0.00393 0.00295 0.03386 0.03680 2.00500 A7 1.90563 0.00133 -0.00283 0.01495 0.01157 1.91720 A8 1.86068 0.00259 0.01370 0.00681 0.02075 1.88142 A9 2.05169 -0.00638 -0.02227 -0.02190 -0.04420 2.00749 A10 1.86444 -0.00113 -0.00264 0.00457 0.00170 1.86614 A11 1.89048 0.00193 0.01460 -0.02339 -0.00927 1.88122 A12 1.88245 0.00200 0.00061 0.02199 0.02309 1.90554 A13 1.91247 0.00099 0.00556 -0.02206 -0.01712 1.89535 A14 1.86887 0.00219 -0.00152 0.03920 0.03804 1.90691 A15 1.98725 -0.00537 -0.00855 -0.02320 -0.03208 1.95517 A16 1.87530 -0.00097 -0.00009 -0.00257 -0.00248 1.87282 A17 1.93563 0.00110 -0.00530 0.00363 -0.00250 1.93314 A18 1.87953 0.00233 0.01058 0.00810 0.01901 1.89854 A19 2.04332 -0.00135 -0.00548 -0.00677 -0.01239 2.03093 A20 2.15823 0.00089 0.00206 0.00672 0.00863 2.16686 A21 2.08160 0.00045 0.00345 -0.00022 0.00308 2.08468 A22 2.12530 0.00004 0.00018 0.00005 0.00023 2.12553 A23 2.12959 -0.00013 -0.00003 -0.00139 -0.00142 2.12817 A24 2.02830 0.00009 -0.00014 0.00134 0.00120 2.02949 D1 -3.09738 -0.00120 -0.00880 -0.01039 -0.01918 -3.11656 D2 0.00054 -0.00074 -0.00502 -0.00428 -0.00931 -0.00876 D3 0.01739 -0.00024 -0.00206 -0.00151 -0.00356 0.01383 D4 3.11532 0.00021 0.00172 0.00460 0.00631 3.12163 D5 2.21145 -0.00026 -0.00426 0.09988 0.09564 2.30709 D6 -2.06353 0.00044 -0.00157 0.11613 0.11482 -1.94872 D7 0.05007 0.00087 -0.00415 0.13576 0.13132 0.18139 D8 -0.97185 0.00016 -0.00043 0.10508 0.10468 -0.86718 D9 1.03634 0.00086 0.00226 0.12133 0.12386 1.16020 D10 -3.13324 0.00129 -0.00032 0.14096 0.14036 -2.99287 D11 -0.93529 0.00045 0.00530 0.08054 0.08572 -0.84958 D12 -2.96409 -0.00011 0.00337 0.07352 0.07697 -2.88712 D13 1.24368 -0.00130 -0.00372 0.05079 0.04740 1.29108 D14 -3.10428 0.00181 0.01310 0.09684 0.10965 -2.99463 D15 1.15010 0.00125 0.01117 0.08982 0.10090 1.25101 D16 -0.92531 0.00007 0.00408 0.06709 0.07133 -0.85398 D17 1.16697 0.00111 0.00865 0.09209 0.10049 1.26747 D18 -0.86182 0.00054 0.00672 0.08507 0.09175 -0.77008 D19 -2.93723 -0.00064 -0.00037 0.06233 0.06217 -2.87506 D20 -1.14701 0.00130 -0.00179 0.08786 0.08583 -1.06118 D21 1.98543 0.00103 0.00113 0.05295 0.05392 2.03935 D22 1.01953 -0.00060 -0.00544 0.04368 0.03834 1.05787 D23 -2.13121 -0.00087 -0.00252 0.00877 0.00643 -2.12478 D24 3.06685 0.00023 -0.00211 0.04742 0.04532 3.11217 D25 -0.08389 -0.00004 0.00081 0.01251 0.01341 -0.07048 D26 -3.13823 0.00034 -0.00212 0.02874 0.02668 -3.11155 D27 0.00574 0.00029 -0.00170 0.02461 0.02298 0.02872 D28 -0.00597 0.00007 0.00076 -0.00693 -0.00623 -0.01220 D29 3.13799 0.00002 0.00119 -0.01106 -0.00993 3.12807 Item Value Threshold Converged? Maximum Force 0.006377 0.000450 NO RMS Force 0.001770 0.000300 NO Maximum Displacement 0.429049 0.001800 NO RMS Displacement 0.119706 0.001200 NO Predicted change in Energy=-1.398565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212865 -2.903376 -0.883650 2 1 0 -0.080403 -2.379141 0.005108 3 1 0 0.350392 -3.962933 -0.782495 4 6 0 0.384787 -2.295344 -2.038479 5 1 0 0.657148 -2.884690 -2.897861 6 6 0 0.198293 -0.818656 -2.312333 7 1 0 1.051799 -0.435191 -2.861207 8 1 0 -0.669944 -0.707315 -2.958694 9 6 0 0.011306 0.061983 -1.053570 10 1 0 -0.740875 -0.396167 -0.419264 11 1 0 -0.366137 1.035439 -1.350522 12 6 0 1.306003 0.252129 -0.297559 13 1 0 1.773267 -0.638389 0.079664 14 6 0 1.895563 1.415806 -0.122868 15 1 0 2.829963 1.503672 0.398174 16 1 0 1.469941 2.330237 -0.494289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072717 0.000000 3 H 1.073222 1.820522 0.000000 4 C 1.316393 2.097540 2.087949 0.000000 5 H 2.062712 3.037564 2.394051 1.077054 0.000000 6 C 2.527331 2.807725 3.500002 1.513401 2.195880 7 H 3.272075 3.643705 4.154272 2.140550 2.481358 8 H 3.147672 3.453503 4.046723 2.116858 2.550654 9 C 2.977054 2.662385 4.048260 2.581962 3.535732 10 H 2.722383 2.132721 3.747615 2.737854 3.780298 11 H 4.008426 3.684934 5.081318 3.483000 4.336910 12 C 3.390526 2.989534 4.349150 3.220103 4.125799 13 H 2.914274 2.543987 3.717591 3.026534 3.893231 14 C 4.697403 4.280472 5.635023 4.441243 5.265788 15 H 5.283403 4.868364 6.117681 5.133097 5.902770 16 H 5.396531 4.983092 6.398472 4.995807 5.799419 6 7 8 9 10 6 C 0.000000 7 H 1.084795 0.000000 8 H 1.088125 1.745839 0.000000 9 C 1.547570 2.144146 2.164583 0.000000 10 H 2.155050 3.029568 2.559404 1.085366 0.000000 11 H 2.163638 2.540761 2.390755 1.085477 1.748475 12 C 2.536319 2.666330 3.450586 1.511274 2.150537 13 H 2.869615 3.034885 3.899443 2.208902 2.574590 14 C 3.559115 3.411250 4.373943 2.499893 3.212772 15 H 4.434607 4.188630 5.329763 3.482938 4.126558 16 H 3.852000 3.663978 4.458601 2.754159 3.510928 11 12 13 14 15 11 H 0.000000 12 C 2.125643 0.000000 13 H 3.069883 1.074084 0.000000 14 C 2.601364 1.316146 2.067775 0.000000 15 H 3.673177 2.091138 2.409664 1.073457 0.000000 16 H 2.404333 2.093827 3.038778 1.074845 1.824654 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 -2.018406 -0.993436 0.208831 2 1 0 -1.355384 -1.362580 0.967023 3 1 0 -2.879396 -1.599037 -0.000332 4 6 0 -1.805226 0.140208 -0.425438 5 1 0 -2.523036 0.464950 -1.159834 6 6 0 -0.647494 1.089328 -0.203600 7 1 0 -0.211892 1.368136 -1.157171 8 1 0 -1.044207 1.999506 0.241606 9 6 0 0.488136 0.538479 0.691880 10 1 0 0.047460 0.118009 1.590228 11 1 0 1.130250 1.357578 1.000144 12 6 0 1.326714 -0.493128 -0.026816 13 1 0 0.813783 -1.375273 -0.362045 14 6 0 2.607147 -0.348146 -0.294606 15 1 0 3.160489 -1.094761 -0.831902 16 1 0 3.156707 0.523643 0.010779 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4233822 1.9703162 1.7522480 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 219.6210186660 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) = -231.689270081 A.U. after 12 cycles Convg = 0.6550D-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 -0.000611722 -0.000663052 0.000275701 2 1 0.000975462 -0.001219833 0.000418517 3 1 -0.000253991 -0.000059902 -0.000328920 4 6 0.000621632 -0.000934144 0.000119467 5 1 0.000857815 0.000888427 0.000063047 6 6 -0.000471906 0.002603583 0.001174550 7 1 0.000454858 -0.001901656 -0.001696267 8 1 0.000281329 0.000620569 0.000099320 9 6 -0.001691297 0.000463842 0.000412815 10 1 0.000208155 0.002168189 0.000933255 11 1 -0.000148246 -0.001247575 -0.000795283 12 6 0.000627577 -0.000727756 -0.001318300 13 1 -0.000530030 -0.000794668 0.000207119 14 6 -0.000226881 0.000686057 0.000131591 15 1 -0.000127159 0.000031501 0.000183789 16 1 0.000034406 0.000086418 0.000119600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603583 RMS 0.000882010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005148723 RMS 0.001341972 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -7.98D-04 DEPred=-1.40D-03 R= 5.70D-01 SS= 1.41D+00 RLast= 4.21D-01 DXNew= 4.2426D-01 1.2623D+00 Trust test= 5.70D-01 RLast= 4.21D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00623 0.00766 0.01717 0.01748 Eigenvalues --- 0.03192 0.03195 0.03202 0.03284 0.03747 Eigenvalues --- 0.04449 0.05408 0.05661 0.09244 0.09694 Eigenvalues --- 0.12881 0.13554 0.15747 0.15995 0.16000 Eigenvalues --- 0.16000 0.16119 0.16513 0.20373 0.22171 Eigenvalues --- 0.22511 0.26874 0.27872 0.31492 0.33621 Eigenvalues --- 0.35201 0.35233 0.35524 0.35634 0.36341 Eigenvalues --- 0.36573 0.36630 0.36793 0.36796 0.37279 Eigenvalues --- 0.62883 0.63026 RFO step: Lambda=-4.22143121D-04 EMin= 3.72658834D-03 Quartic linear search produced a step of -0.24548. Iteration 1 RMS(Cart)= 0.03164220 RMS(Int)= 0.00035631 Iteration 2 RMS(Cart)= 0.00054582 RMS(Int)= 0.00006199 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02714 -0.00052 -0.00072 0.00048 -0.00024 2.02690 R2 2.02810 0.00000 0.00018 -0.00018 0.00000 2.02810 R3 2.48762 0.00120 -0.00013 0.00119 0.00105 2.48867 R4 2.03534 -0.00032 0.00036 -0.00086 -0.00050 2.03484 R5 2.85991 0.00224 0.00066 0.00250 0.00316 2.86307 R6 2.04997 0.00054 0.00040 0.00121 0.00161 2.05157 R7 2.05626 -0.00022 -0.00045 0.00015 -0.00030 2.05596 R8 2.92448 0.00050 0.00227 -0.00391 -0.00164 2.92284 R9 2.05105 -0.00051 0.00052 -0.00184 -0.00132 2.04972 R10 2.05125 -0.00085 -0.00065 -0.00112 -0.00177 2.04949 R11 2.85589 -0.00062 0.00045 -0.00297 -0.00251 2.85338 R12 2.02973 0.00050 -0.00096 0.00291 0.00195 2.03167 R13 2.48716 0.00063 0.00043 0.00035 0.00079 2.48794 R14 2.02854 -0.00002 0.00003 -0.00004 -0.00001 2.02853 R15 2.03116 0.00002 -0.00002 0.00000 -0.00002 2.03114 A1 2.02575 -0.00069 -0.00071 -0.00213 -0.00286 2.02289 A2 2.13744 0.00191 0.00330 0.00517 0.00845 2.14589 A3 2.11994 -0.00122 -0.00266 -0.00287 -0.00555 2.11440 A4 2.07174 -0.00186 -0.00194 -0.00137 -0.00334 2.06841 A5 2.20599 0.00515 0.01090 0.00392 0.01479 2.22079 A6 2.00500 -0.00328 -0.00903 -0.00206 -0.01113 1.99388 A7 1.91720 -0.00359 -0.00284 -0.01975 -0.02245 1.89475 A8 1.88142 -0.00053 -0.00509 0.01180 0.00657 1.88800 A9 2.00749 0.00487 0.01085 0.00367 0.01452 2.02201 A10 1.86614 0.00021 -0.00042 -0.00772 -0.00812 1.85802 A11 1.88122 0.00079 0.00227 0.00867 0.01110 1.89231 A12 1.90554 -0.00205 -0.00567 0.00238 -0.00345 1.90208 A13 1.89535 0.00239 0.00420 0.01114 0.01548 1.91082 A14 1.90691 -0.00112 -0.00934 0.00169 -0.00769 1.89921 A15 1.95517 -0.00119 0.00787 -0.01327 -0.00531 1.94985 A16 1.87282 -0.00062 0.00061 -0.00524 -0.00463 1.86819 A17 1.93314 -0.00091 0.00061 -0.00779 -0.00695 1.92618 A18 1.89854 0.00144 -0.00467 0.01378 0.00903 1.90757 A19 2.03093 -0.00079 0.00304 -0.00834 -0.00532 2.02560 A20 2.16686 0.00005 -0.00212 0.00339 0.00125 2.16811 A21 2.08468 0.00075 -0.00076 0.00538 0.00460 2.08928 A22 2.12553 -0.00007 -0.00006 -0.00002 -0.00008 2.12545 A23 2.12817 0.00015 0.00035 0.00014 0.00048 2.12865 A24 2.02949 -0.00008 -0.00029 -0.00011 -0.00041 2.02908 D1 -3.11656 -0.00084 0.00471 -0.03403 -0.02934 3.13728 D2 -0.00876 -0.00061 0.00228 -0.01504 -0.01273 -0.02150 D3 0.01383 -0.00040 0.00087 -0.01535 -0.01450 -0.00067 D4 3.12163 -0.00016 -0.00155 0.00364 0.00211 3.12374 D5 2.30709 0.00119 -0.02348 0.03887 0.01538 2.32247 D6 -1.94872 -0.00078 -0.02818 0.02572 -0.00251 -1.95123 D7 0.18139 -0.00055 -0.03224 0.04012 0.00800 0.18939 D8 -0.86718 0.00143 -0.02570 0.05724 0.03149 -0.83569 D9 1.16020 -0.00053 -0.03040 0.04408 0.01360 1.17381 D10 -2.99287 -0.00031 -0.03446 0.05849 0.02411 -2.96877 D11 -0.84958 -0.00074 -0.02104 -0.01789 -0.03891 -0.88848 D12 -2.88712 -0.00072 -0.01889 -0.01881 -0.03772 -2.92484 D13 1.29108 -0.00101 -0.01163 -0.02872 -0.04047 1.25062 D14 -2.99463 -0.00001 -0.02692 -0.00137 -0.02822 -3.02285 D15 1.25101 0.00000 -0.02477 -0.00230 -0.02703 1.22398 D16 -0.85398 -0.00029 -0.01751 -0.01221 -0.02978 -0.88375 D17 1.26747 0.00039 -0.02467 0.00181 -0.02278 1.24468 D18 -0.77008 0.00040 -0.02252 0.00089 -0.02159 -0.79167 D19 -2.87506 0.00011 -0.01526 -0.00902 -0.02434 -2.89940 D20 -1.06118 -0.00103 -0.02107 0.02055 -0.00047 -1.06166 D21 2.03935 -0.00056 -0.01324 0.03297 0.01970 2.05906 D22 1.05787 0.00057 -0.00941 0.02015 0.01077 1.06864 D23 -2.12478 0.00103 -0.00158 0.03257 0.03094 -2.09383 D24 3.11217 0.00016 -0.01113 0.01759 0.00650 3.11867 D25 -0.07048 0.00062 -0.00329 0.03001 0.02668 -0.04380 D26 -3.11155 -0.00042 -0.00655 -0.00775 -0.01435 -3.12590 D27 0.02872 -0.00014 -0.00564 -0.00256 -0.00825 0.02046 D28 -0.01220 0.00003 0.00153 0.00472 0.00630 -0.00590 D29 3.12807 0.00031 0.00244 0.00991 0.01240 3.14046 Item Value Threshold Converged? Maximum Force 0.005149 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.117149 0.001800 NO RMS Displacement 0.031671 0.001200 NO Predicted change in Energy=-3.214716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233169 -2.914927 -0.878726 2 1 0 -0.048472 -2.410426 0.024934 3 1 0 0.390608 -3.973255 -0.795290 4 6 0 0.385656 -2.292195 -2.029079 5 1 0 0.674170 -2.868886 -2.891439 6 6 0 0.179990 -0.817204 -2.307548 7 1 0 1.028885 -0.451360 -2.876903 8 1 0 -0.691109 -0.711529 -2.950734 9 6 0 -0.000156 0.085165 -1.064340 10 1 0 -0.766071 -0.334174 -0.420890 11 1 0 -0.353830 1.058393 -1.386785 12 6 0 1.292866 0.251440 -0.302514 13 1 0 1.730042 -0.649707 0.088236 14 6 0 1.901775 1.404376 -0.120015 15 1 0 2.828540 1.475480 0.416967 16 1 0 1.497905 2.326875 -0.495719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072588 0.000000 3 H 1.073222 1.818789 0.000000 4 C 1.316950 2.102716 2.085238 0.000000 5 H 2.060974 3.039347 2.386185 1.076790 0.000000 6 C 2.538661 2.833906 3.505986 1.515072 2.189645 7 H 3.270326 3.663235 4.140561 2.126317 2.443454 8 H 3.162668 3.486235 4.056464 2.123059 2.553760 9 C 3.014870 2.723385 4.086056 2.594497 3.538280 10 H 2.805063 2.241547 3.836794 2.783270 3.821344 11 H 4.048452 3.757513 5.120697 3.490820 4.329468 12 C 3.388341 2.998656 4.347981 3.205329 4.101433 13 H 2.882164 2.503448 3.690620 2.998026 3.862394 14 C 4.692150 4.286862 5.626592 4.428068 5.239139 15 H 5.262171 4.850892 6.091124 5.113335 5.870296 16 H 5.405806 5.010427 6.403708 4.992404 5.780480 6 7 8 9 10 6 C 0.000000 7 H 1.085646 0.000000 8 H 1.087966 1.741125 0.000000 9 C 1.546702 2.152247 2.161162 0.000000 10 H 2.165139 3.044273 2.558930 1.084665 0.000000 11 H 2.156533 2.532135 2.385858 1.084541 1.744173 12 C 2.529951 2.681621 3.446235 1.509944 2.143870 13 H 2.858408 3.053360 3.886018 2.205007 2.566974 14 C 3.561637 3.436005 4.383272 2.499882 3.198513 15 H 4.437814 4.219129 5.339696 3.482638 4.110728 16 H 3.860680 3.688984 4.477810 2.755500 3.494620 11 12 13 14 15 11 H 0.000000 12 C 2.130358 0.000000 13 H 3.071777 1.075116 0.000000 14 C 2.610012 1.316563 2.071743 0.000000 15 H 3.681706 2.091464 2.414783 1.073452 0.000000 16 H 2.414946 2.094469 3.042191 1.074834 1.824406 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 -2.023749 -0.998669 0.217833 2 1 0 -1.368925 -1.379109 0.977382 3 1 0 -2.885930 -1.598925 -0.001580 4 6 0 -1.799770 0.130982 -0.420977 5 1 0 -2.502941 0.443702 -1.174127 6 6 0 -0.647043 1.091096 -0.209209 7 1 0 -0.236902 1.357767 -1.178383 8 1 0 -1.044005 2.008416 0.220459 9 6 0 0.505367 0.574794 0.683916 10 1 0 0.098677 0.191275 1.613441 11 1 0 1.150449 1.408400 0.939257 12 6 0 1.318238 -0.489967 -0.012832 13 1 0 0.786422 -1.380366 -0.296090 14 6 0 2.597693 -0.374688 -0.301002 15 1 0 3.134635 -1.151944 -0.810771 16 1 0 3.164105 0.499497 -0.035960 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3111511 1.9768846 1.7499706 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 219.4243982393 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) = -231.689550834 A.U. after 11 cycles Convg = 0.3336D-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 0.000213521 0.000184114 -0.000298767 2 1 -0.000469841 -0.000068286 -0.000085910 3 1 -0.000054612 -0.000142509 -0.000069939 4 6 -0.000044052 -0.000250661 0.000757436 5 1 -0.000260568 0.000183475 -0.000250266 6 6 0.000014840 0.000476015 -0.000046825 7 1 0.000058285 0.000316828 -0.000152955 8 1 -0.000178287 -0.000628374 0.000183567 9 6 0.000332509 -0.000520080 -0.000408541 10 1 -0.000346989 -0.000284770 0.000252416 11 1 0.000369349 -0.000102450 -0.000317921 12 6 0.000476341 0.000601625 0.000743442 13 1 -0.000022394 0.000397859 -0.000480700 14 6 -0.000205814 -0.000121123 0.000347150 15 1 0.000040520 -0.000005617 -0.000030570 16 1 0.000077192 -0.000036045 -0.000141616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757436 RMS 0.000317836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001254016 RMS 0.000329480 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 5 6 DE= -2.81D-04 DEPred=-3.21D-04 R= 8.73D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.1352D-01 3.8578D-01 Trust test= 8.73D-01 RLast= 1.29D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00546 0.00767 0.01738 0.01821 Eigenvalues --- 0.03183 0.03193 0.03201 0.03398 0.03923 Eigenvalues --- 0.04774 0.05397 0.05622 0.09258 0.09696 Eigenvalues --- 0.12848 0.14443 0.15810 0.15997 0.16000 Eigenvalues --- 0.16004 0.16074 0.16178 0.21629 0.22042 Eigenvalues --- 0.23960 0.26361 0.28245 0.31830 0.34128 Eigenvalues --- 0.35218 0.35387 0.35495 0.35601 0.36346 Eigenvalues --- 0.36629 0.36775 0.36793 0.36884 0.37991 Eigenvalues --- 0.62893 0.63211 RFO step: Lambda=-7.25416993D-05 EMin= 3.51092476D-03 Quartic linear search produced a step of -0.08310. Iteration 1 RMS(Cart)= 0.01963541 RMS(Int)= 0.00012998 Iteration 2 RMS(Cart)= 0.00017695 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02690 0.00002 0.00002 0.00018 0.00020 2.02710 R2 2.02810 0.00013 0.00000 0.00027 0.00027 2.02837 R3 2.48867 -0.00035 -0.00009 -0.00009 -0.00017 2.48850 R4 2.03484 0.00003 0.00004 -0.00015 -0.00011 2.03473 R5 2.86307 0.00002 -0.00026 0.00081 0.00055 2.86362 R6 2.05157 0.00023 -0.00013 0.00068 0.00054 2.05212 R7 2.05596 -0.00003 0.00002 -0.00011 -0.00009 2.05587 R8 2.92284 -0.00015 0.00014 -0.00057 -0.00043 2.92241 R9 2.04972 0.00050 0.00011 0.00095 0.00106 2.05078 R10 2.04949 -0.00012 0.00015 -0.00062 -0.00048 2.04901 R11 2.85338 0.00063 0.00021 0.00105 0.00126 2.85464 R12 2.03167 -0.00052 -0.00016 -0.00054 -0.00070 2.03097 R13 2.48794 -0.00016 -0.00007 -0.00011 -0.00018 2.48777 R14 2.02853 0.00002 0.00000 0.00002 0.00002 2.02855 R15 2.03114 -0.00001 0.00000 0.00000 0.00000 2.03114 A1 2.02289 0.00004 0.00024 -0.00015 0.00008 2.02298 A2 2.14589 0.00004 -0.00070 0.00122 0.00051 2.14641 A3 2.11440 -0.00008 0.00046 -0.00106 -0.00060 2.11379 A4 2.06841 0.00004 0.00028 0.00066 0.00092 2.06933 A5 2.22079 0.00051 -0.00123 0.00263 0.00139 2.22218 A6 1.99388 -0.00056 0.00092 -0.00340 -0.00249 1.99139 A7 1.89475 0.00029 0.00187 -0.00008 0.00178 1.89653 A8 1.88800 -0.00085 -0.00055 -0.00456 -0.00510 1.88289 A9 2.02201 0.00060 -0.00121 0.00169 0.00049 2.02250 A10 1.85802 0.00016 0.00067 0.00058 0.00126 1.85928 A11 1.89231 -0.00046 -0.00092 0.00219 0.00126 1.89357 A12 1.90208 0.00025 0.00029 0.00011 0.00040 1.90248 A13 1.91082 -0.00044 -0.00129 0.00203 0.00074 1.91156 A14 1.89921 -0.00050 0.00064 -0.00359 -0.00296 1.89626 A15 1.94985 0.00125 0.00044 0.00122 0.00166 1.95151 A16 1.86819 0.00034 0.00039 0.00051 0.00089 1.86908 A17 1.92618 -0.00017 0.00058 -0.00090 -0.00033 1.92586 A18 1.90757 -0.00052 -0.00075 0.00066 -0.00009 1.90748 A19 2.02560 -0.00006 0.00044 -0.00238 -0.00193 2.02367 A20 2.16811 0.00014 -0.00010 0.00117 0.00107 2.16918 A21 2.08928 -0.00009 -0.00038 0.00121 0.00083 2.09011 A22 2.12545 0.00001 0.00001 -0.00009 -0.00009 2.12536 A23 2.12865 -0.00002 -0.00004 0.00010 0.00006 2.12870 A24 2.02908 0.00001 0.00003 0.00001 0.00004 2.02912 D1 3.13728 0.00056 0.00244 0.00747 0.00991 -3.13599 D2 -0.02150 0.00026 0.00106 -0.00131 -0.00026 -0.02175 D3 -0.00067 0.00008 0.00120 0.00061 0.00183 0.00116 D4 3.12374 -0.00023 -0.00018 -0.00816 -0.00834 3.11540 D5 2.32247 0.00040 -0.00128 0.03129 0.03002 2.35248 D6 -1.95123 0.00029 0.00021 0.02954 0.02974 -1.92148 D7 0.18939 0.00036 -0.00066 0.02728 0.02661 0.21599 D8 -0.83569 0.00010 -0.00262 0.02286 0.02026 -0.81543 D9 1.17381 -0.00001 -0.00113 0.02111 0.01998 1.19379 D10 -2.96877 0.00006 -0.00200 0.01885 0.01685 -2.95192 D11 -0.88848 0.00026 0.00323 0.00360 0.00683 -0.88165 D12 -2.92484 0.00039 0.00313 0.00390 0.00703 -2.91781 D13 1.25062 0.00058 0.00336 0.00469 0.00806 1.25867 D14 -3.02285 -0.00017 0.00234 0.00081 0.00315 -3.01970 D15 1.22398 -0.00005 0.00225 0.00110 0.00335 1.22733 D16 -0.88375 0.00015 0.00247 0.00190 0.00438 -0.87938 D17 1.24468 -0.00025 0.00189 -0.00113 0.00076 1.24545 D18 -0.79167 -0.00012 0.00179 -0.00083 0.00096 -0.79071 D19 -2.89940 0.00007 0.00202 -0.00004 0.00199 -2.89742 D20 -1.06166 0.00003 0.00004 0.01866 0.01869 -1.04296 D21 2.05906 -0.00004 -0.00164 0.01886 0.01723 2.07629 D22 1.06864 0.00021 -0.00089 0.02145 0.02055 1.08919 D23 -2.09383 0.00014 -0.00257 0.02166 0.01909 -2.07475 D24 3.11867 0.00021 -0.00054 0.02194 0.02139 3.14006 D25 -0.04380 0.00014 -0.00222 0.02214 0.01993 -0.02387 D26 -3.12590 0.00008 0.00119 0.00017 0.00137 -3.12454 D27 0.02046 -0.00010 0.00069 -0.00310 -0.00241 0.01805 D28 -0.00590 0.00000 -0.00052 0.00035 -0.00018 -0.00608 D29 3.14046 -0.00018 -0.00103 -0.00292 -0.00396 3.13650 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.076610 0.001800 NO RMS Displacement 0.019600 0.001200 NO Predicted change in Energy=-3.923598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214592 -2.924358 -0.881875 2 1 0 -0.089012 -2.425498 0.017924 3 1 0 0.367666 -3.983744 -0.801985 4 6 0 0.389726 -2.295910 -2.025770 5 1 0 0.690566 -2.868183 -2.886786 6 6 0 0.184261 -0.820616 -2.304375 7 1 0 1.029215 -0.454714 -2.880066 8 1 0 -0.691518 -0.719854 -2.941890 9 6 0 0.009181 0.083045 -1.061668 10 1 0 -0.750263 -0.338276 -0.410940 11 1 0 -0.351485 1.052736 -1.386168 12 6 0 1.306808 0.259630 -0.308725 13 1 0 1.760025 -0.640471 0.064760 14 6 0 1.900781 1.418634 -0.116382 15 1 0 2.831718 1.495821 0.412502 16 1 0 1.481708 2.339823 -0.478401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072695 0.000000 3 H 1.073365 1.819048 0.000000 4 C 1.316858 2.103014 2.084927 0.000000 5 H 2.061401 3.039909 2.386448 1.076731 0.000000 6 C 2.539716 2.836089 3.506593 1.515364 2.188168 7 H 3.279561 3.678691 4.148508 2.128090 2.437121 8 H 3.150323 3.468824 4.044013 2.119508 2.555095 9 C 3.019768 2.732755 4.090809 2.594944 3.536254 10 H 2.800098 2.231070 3.833030 2.782010 3.821810 11 H 4.048708 3.760117 5.120994 3.488827 4.325660 12 C 3.414559 3.043834 4.373958 3.212486 4.099922 13 H 2.915583 2.570497 3.723894 2.998085 3.849424 14 C 4.721313 4.330666 5.657400 4.441496 5.245622 15 H 5.297428 4.905415 6.129613 5.126960 5.874892 16 H 5.429547 5.042003 6.429098 5.007673 5.792197 6 7 8 9 10 6 C 0.000000 7 H 1.085933 0.000000 8 H 1.087919 1.742138 0.000000 9 C 1.546473 2.153190 2.161218 0.000000 10 H 2.165891 3.045765 2.560227 1.085225 0.000000 11 H 2.153968 2.531891 2.382850 1.084288 1.744995 12 C 2.531730 2.683121 3.447645 1.510609 2.144640 13 H 2.851014 3.039834 3.880246 2.204035 2.572773 14 C 3.570433 3.450654 4.390518 2.501102 3.193984 15 H 4.444809 4.230202 5.345498 3.483651 4.107621 16 H 3.873748 3.712436 4.489244 2.757096 3.486898 11 12 13 14 15 11 H 0.000000 12 C 2.130689 0.000000 13 H 3.070931 1.074745 0.000000 14 C 2.611310 1.316469 2.071843 0.000000 15 H 3.682977 2.091336 2.415200 1.073461 0.000000 16 H 2.416863 2.094418 3.042143 1.074835 1.824438 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 -2.041998 -0.990378 0.221392 2 1 0 -1.402843 -1.366604 0.996383 3 1 0 -2.908040 -1.583955 -0.001654 4 6 0 -1.800412 0.130745 -0.425783 5 1 0 -2.493039 0.444679 -1.188057 6 6 0 -0.646499 1.088096 -0.206027 7 1 0 -0.237005 1.366431 -1.172513 8 1 0 -1.047152 1.998711 0.234231 9 6 0 0.505697 0.563891 0.682360 10 1 0 0.098990 0.166303 1.606603 11 1 0 1.145325 1.397998 0.948487 12 6 0 1.326387 -0.488253 -0.025737 13 1 0 0.794403 -1.368480 -0.337619 14 6 0 2.610468 -0.372316 -0.291791 15 1 0 3.151573 -1.139948 -0.811661 16 1 0 3.175934 0.494158 -0.000688 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3770089 1.9585949 1.7399327 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 219.2194037686 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) = -231.689596996 A.U. after 10 cycles Convg = 0.6280D-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 -0.000130499 0.000110476 -0.000273794 2 1 -0.000007286 0.000067249 -0.000035248 3 1 0.000083199 -0.000014205 0.000006101 4 6 -0.000132864 -0.000119698 0.000360229 5 1 0.000082438 -0.000030223 -0.000078142 6 6 0.000096386 -0.000043464 0.000173745 7 1 -0.000185725 0.000180710 0.000049323 8 1 -0.000136472 -0.000147674 0.000054075 9 6 0.000255664 -0.000283144 -0.000300745 10 1 -0.000058747 -0.000042113 -0.000040105 11 1 0.000184430 0.000177092 -0.000009134 12 6 0.000014186 0.000243313 0.000119793 13 1 0.000028873 0.000016081 -0.000127275 14 6 -0.000081087 -0.000093716 0.000066169 15 1 -0.000019154 0.000002277 0.000049938 16 1 0.000006657 -0.000022960 -0.000014930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360229 RMS 0.000134610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000400935 RMS 0.000106409 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 DE= -4.62D-05 DEPred=-3.92D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.96D-02 DXNew= 7.1352D-01 2.3890D-01 Trust test= 1.18D+00 RLast= 7.96D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00532 0.00828 0.01733 0.01883 Eigenvalues --- 0.03182 0.03200 0.03235 0.03425 0.03900 Eigenvalues --- 0.04969 0.05400 0.05635 0.09316 0.09918 Eigenvalues --- 0.13043 0.14289 0.15804 0.15992 0.16000 Eigenvalues --- 0.16005 0.16051 0.16305 0.21431 0.22006 Eigenvalues --- 0.23127 0.26341 0.28969 0.31797 0.34454 Eigenvalues --- 0.35227 0.35396 0.35587 0.35839 0.36395 Eigenvalues --- 0.36631 0.36773 0.36794 0.36835 0.38780 Eigenvalues --- 0.62888 0.63282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.72189357D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24883 -0.24883 Iteration 1 RMS(Cart)= 0.01555438 RMS(Int)= 0.00010956 Iteration 2 RMS(Cart)= 0.00017206 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02710 0.00000 0.00005 0.00017 0.00022 2.02732 R2 2.02837 0.00003 0.00007 0.00008 0.00015 2.02851 R3 2.48850 -0.00033 -0.00004 -0.00059 -0.00064 2.48787 R4 2.03473 0.00010 -0.00003 0.00026 0.00023 2.03496 R5 2.86362 -0.00003 0.00014 0.00000 0.00014 2.86376 R6 2.05212 -0.00011 0.00013 -0.00026 -0.00013 2.05199 R7 2.05587 0.00006 -0.00002 0.00027 0.00025 2.05612 R8 2.92241 -0.00025 -0.00011 -0.00177 -0.00188 2.92053 R9 2.05078 0.00003 0.00026 -0.00002 0.00024 2.05102 R10 2.04901 0.00010 -0.00012 0.00026 0.00014 2.04915 R11 2.85464 0.00002 0.00031 -0.00021 0.00010 2.85474 R12 2.03097 -0.00005 -0.00017 0.00019 0.00002 2.03099 R13 2.48777 -0.00013 -0.00004 -0.00026 -0.00031 2.48746 R14 2.02855 0.00001 0.00000 0.00002 0.00003 2.02858 R15 2.03114 -0.00002 0.00000 -0.00006 -0.00006 2.03108 A1 2.02298 0.00006 0.00002 0.00032 0.00034 2.02331 A2 2.14641 -0.00009 0.00013 -0.00035 -0.00023 2.14618 A3 2.11379 0.00003 -0.00015 0.00005 -0.00011 2.11369 A4 2.06933 0.00007 0.00023 0.00053 0.00076 2.07009 A5 2.22218 -0.00011 0.00035 -0.00085 -0.00051 2.22167 A6 1.99139 0.00004 -0.00062 0.00032 -0.00030 1.99109 A7 1.89653 0.00019 0.00044 0.00111 0.00155 1.89809 A8 1.88289 -0.00010 -0.00127 -0.00046 -0.00173 1.88116 A9 2.02250 -0.00004 0.00012 -0.00050 -0.00038 2.02211 A10 1.85928 0.00002 0.00031 -0.00071 -0.00039 1.85889 A11 1.89357 -0.00016 0.00031 -0.00027 0.00004 1.89362 A12 1.90248 0.00009 0.00010 0.00080 0.00090 1.90337 A13 1.91156 -0.00024 0.00018 -0.00064 -0.00046 1.91111 A14 1.89626 0.00003 -0.00074 0.00123 0.00050 1.89676 A15 1.95151 0.00040 0.00041 0.00067 0.00108 1.95260 A16 1.86908 0.00010 0.00022 0.00008 0.00031 1.86939 A17 1.92586 -0.00007 -0.00008 -0.00075 -0.00084 1.92502 A18 1.90748 -0.00024 -0.00002 -0.00059 -0.00061 1.90687 A19 2.02367 -0.00005 -0.00048 -0.00141 -0.00189 2.02178 A20 2.16918 0.00006 0.00027 0.00088 0.00115 2.17033 A21 2.09011 -0.00001 0.00021 0.00057 0.00078 2.09090 A22 2.12536 0.00000 -0.00002 0.00001 -0.00001 2.12535 A23 2.12870 -0.00001 0.00001 -0.00011 -0.00010 2.12861 A24 2.02912 0.00001 0.00001 0.00009 0.00010 2.02923 D1 -3.13599 0.00000 0.00247 -0.00134 0.00112 -3.13487 D2 -0.02175 0.00001 -0.00006 -0.00108 -0.00115 -0.02290 D3 0.00116 0.00006 0.00045 0.00181 0.00227 0.00343 D4 3.11540 0.00007 -0.00208 0.00207 -0.00001 3.11539 D5 2.35248 0.00000 0.00747 0.02250 0.02997 2.38245 D6 -1.92148 0.00007 0.00740 0.02200 0.02940 -1.89209 D7 0.21599 0.00008 0.00662 0.02233 0.02895 0.24495 D8 -0.81543 0.00001 0.00504 0.02275 0.02779 -0.78764 D9 1.19379 0.00008 0.00497 0.02225 0.02722 1.22101 D10 -2.95192 0.00009 0.00419 0.02259 0.02678 -2.92514 D11 -0.88165 0.00002 0.00170 -0.01583 -0.01413 -0.89578 D12 -2.91781 0.00001 0.00175 -0.01627 -0.01452 -2.93233 D13 1.25867 0.00004 0.00200 -0.01678 -0.01478 1.24389 D14 -3.01970 -0.00009 0.00078 -0.01672 -0.01594 -3.03564 D15 1.22733 -0.00009 0.00083 -0.01717 -0.01633 1.21099 D16 -0.87938 -0.00007 0.00109 -0.01768 -0.01659 -0.89597 D17 1.24545 -0.00007 0.00019 -0.01617 -0.01598 1.22947 D18 -0.79071 -0.00008 0.00024 -0.01661 -0.01637 -0.80709 D19 -2.89742 -0.00005 0.00049 -0.01712 -0.01663 -2.91405 D20 -1.04296 0.00013 0.00465 0.01825 0.02290 -1.02006 D21 2.07629 0.00015 0.00429 0.02039 0.02467 2.10096 D22 1.08919 0.00005 0.00511 0.01736 0.02247 1.11166 D23 -2.07475 0.00008 0.00475 0.01950 0.02425 -2.05050 D24 3.14006 0.00000 0.00532 0.01667 0.02199 -3.12113 D25 -0.02387 0.00002 0.00496 0.01881 0.02376 -0.00011 D26 -3.12454 -0.00006 0.00034 -0.00290 -0.00256 -3.12710 D27 0.01805 -0.00003 -0.00060 -0.00151 -0.00211 0.01594 D28 -0.00608 -0.00003 -0.00005 -0.00071 -0.00076 -0.00684 D29 3.13650 0.00000 -0.00098 0.00068 -0.00030 3.13620 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.050292 0.001800 NO RMS Displacement 0.015527 0.001200 NO Predicted change in Energy=-1.422450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209187 -2.922988 -0.879170 2 1 0 -0.113732 -2.425010 0.014513 3 1 0 0.372772 -3.980487 -0.794214 4 6 0 0.395984 -2.295460 -2.021336 5 1 0 0.715250 -2.866085 -2.876945 6 6 0 0.178440 -0.823035 -2.306273 7 1 0 1.013061 -0.454373 -2.895001 8 1 0 -0.705997 -0.733099 -2.933601 9 6 0 0.012891 0.085995 -1.067417 10 1 0 -0.746591 -0.328996 -0.412465 11 1 0 -0.343356 1.056670 -1.394094 12 6 0 1.313292 0.258833 -0.318292 13 1 0 1.772293 -0.645253 0.038146 14 6 0 1.901311 1.417684 -0.108617 15 1 0 2.833351 1.491374 0.418851 16 1 0 1.475811 2.342297 -0.453933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072813 0.000000 3 H 1.073444 1.819405 0.000000 4 C 1.316522 2.102683 2.084630 0.000000 5 H 2.061660 3.040113 2.386828 1.076852 0.000000 6 C 2.539168 2.835090 3.506221 1.515437 2.188123 7 H 3.286921 3.690304 4.154125 2.129242 2.430097 8 H 3.139086 3.450321 4.035622 2.118386 2.563743 9 C 3.021250 2.737107 4.091507 2.593848 3.533055 10 H 2.803590 2.230716 3.838241 2.785844 3.827200 11 H 4.050695 3.762844 5.123051 3.489532 4.325217 12 C 3.414326 3.057805 4.368399 3.204095 4.082827 13 H 2.910816 2.593296 3.711505 2.976387 3.814078 14 C 4.722126 4.340721 5.652144 4.439813 5.236512 15 H 5.296951 4.918013 6.121049 5.122048 5.859699 16 H 5.432162 5.047108 6.427292 5.013139 5.794539 6 7 8 9 10 6 C 0.000000 7 H 1.085866 0.000000 8 H 1.088052 1.741935 0.000000 9 C 1.545480 2.152301 2.161101 0.000000 10 H 2.164779 3.045502 2.553640 1.085354 0.000000 11 H 2.153517 2.525043 2.388486 1.084362 1.745355 12 C 2.531877 2.690396 3.449826 1.510663 2.144185 13 H 2.840471 3.035823 3.870519 2.202836 2.578341 14 C 3.580336 3.472394 4.405049 2.501764 3.186628 15 H 4.453240 4.252176 5.358563 3.484117 4.101319 16 H 3.890201 3.740897 4.512992 2.758150 3.475139 11 12 13 14 15 11 H 0.000000 12 C 2.130347 0.000000 13 H 3.069825 1.074756 0.000000 14 C 2.611764 1.316308 2.072171 0.000000 15 H 3.683369 2.091199 2.415772 1.073476 0.000000 16 H 2.417872 2.094190 3.042284 1.074803 1.824483 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 -2.041425 -0.989855 0.231080 2 1 0 -1.411543 -1.350133 1.021255 3 1 0 -2.900297 -1.592325 0.003811 4 6 0 -1.796541 0.122151 -0.429755 5 1 0 -2.479707 0.421431 -1.206495 6 6 0 -0.651783 1.089751 -0.206533 7 1 0 -0.247007 1.380174 -1.171372 8 1 0 -1.062264 1.992595 0.240944 9 6 0 0.506759 0.571365 0.675263 10 1 0 0.106709 0.176818 1.603857 11 1 0 1.147378 1.407262 0.933574 12 6 0 1.324745 -0.483000 -0.032774 13 1 0 0.786174 -1.355325 -0.355406 14 6 0 2.612521 -0.378927 -0.284702 15 1 0 3.151126 -1.149276 -0.803178 16 1 0 3.183774 0.479866 0.017533 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689876 1.9588982 1.7396474 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 219.2277923207 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) = -231.689613356 A.U. after 10 cycles Convg = 0.3951D-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 -0.000061813 -0.000121475 0.000157072 2 1 0.000075273 0.000032186 -0.000052570 3 1 -0.000046306 0.000024175 0.000017488 4 6 0.000083576 0.000032107 -0.000252325 5 1 0.000061002 -0.000074366 0.000078091 6 6 0.000026642 -0.000128846 -0.000248546 7 1 -0.000079957 0.000001811 0.000123489 8 1 -0.000101997 0.000103515 0.000093906 9 6 0.000060578 0.000043521 0.000022365 10 1 -0.000020098 0.000027282 -0.000004262 11 1 0.000017686 0.000092283 0.000006218 12 6 -0.000027782 -0.000185737 0.000033339 13 1 0.000071092 0.000089901 -0.000008426 14 6 -0.000059643 0.000046605 0.000040714 15 1 -0.000019635 -0.000003125 0.000016525 16 1 0.000021381 0.000020162 -0.000023079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252325 RMS 0.000085219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000215717 RMS 0.000072866 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 DE= -1.64D-05 DEPred=-1.42D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 7.1352D-01 3.0550D-01 Trust test= 1.15D+00 RLast= 1.02D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00524 0.00829 0.01727 0.01887 Eigenvalues --- 0.03166 0.03200 0.03270 0.03419 0.03923 Eigenvalues --- 0.04991 0.05415 0.05630 0.09327 0.10125 Eigenvalues --- 0.13175 0.14430 0.15954 0.15999 0.16000 Eigenvalues --- 0.16014 0.16160 0.16631 0.21153 0.22493 Eigenvalues --- 0.22923 0.27118 0.28918 0.31787 0.34349 Eigenvalues --- 0.35226 0.35404 0.35608 0.35976 0.36378 Eigenvalues --- 0.36633 0.36772 0.36794 0.36877 0.38530 Eigenvalues --- 0.62891 0.63640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.76823016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17274 -0.16785 -0.00489 Iteration 1 RMS(Cart)= 0.00469292 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02732 -0.00005 0.00004 -0.00014 -0.00010 2.02722 R2 2.02851 -0.00003 0.00003 -0.00008 -0.00006 2.02846 R3 2.48787 0.00014 -0.00011 0.00031 0.00020 2.48806 R4 2.03496 0.00000 0.00004 -0.00005 -0.00001 2.03494 R5 2.86376 0.00011 0.00003 0.00044 0.00047 2.86423 R6 2.05199 -0.00013 -0.00002 -0.00034 -0.00036 2.05163 R7 2.05612 0.00004 0.00004 0.00010 0.00014 2.05626 R8 2.92053 0.00014 -0.00033 0.00063 0.00030 2.92083 R9 2.05102 0.00000 0.00005 0.00004 0.00009 2.05111 R10 2.04915 0.00007 0.00002 0.00017 0.00019 2.04934 R11 2.85474 0.00001 0.00002 0.00008 0.00010 2.85484 R12 2.03099 -0.00005 0.00000 -0.00015 -0.00015 2.03085 R13 2.48746 0.00004 -0.00005 0.00008 0.00003 2.48749 R14 2.02858 -0.00001 0.00001 -0.00003 -0.00003 2.02855 R15 2.03108 0.00002 -0.00001 0.00006 0.00005 2.03113 A1 2.02331 0.00002 0.00006 0.00005 0.00011 2.02342 A2 2.14618 -0.00009 -0.00004 -0.00049 -0.00053 2.14565 A3 2.11369 0.00008 -0.00002 0.00044 0.00042 2.11411 A4 2.07009 -0.00001 0.00014 -0.00025 -0.00012 2.06997 A5 2.22167 -0.00019 -0.00008 -0.00079 -0.00087 2.22080 A6 1.99109 0.00020 -0.00006 0.00104 0.00098 1.99207 A7 1.89809 0.00002 0.00028 0.00018 0.00046 1.89855 A8 1.88116 0.00011 -0.00032 0.00087 0.00055 1.88171 A9 2.02211 -0.00001 -0.00006 -0.00006 -0.00012 2.02199 A10 1.85889 0.00005 -0.00006 0.00067 0.00061 1.85950 A11 1.89362 -0.00003 0.00001 -0.00011 -0.00010 1.89352 A12 1.90337 -0.00013 0.00016 -0.00148 -0.00132 1.90205 A13 1.91111 -0.00008 -0.00007 0.00002 -0.00005 1.91106 A14 1.89676 -0.00001 0.00007 -0.00008 -0.00001 1.89675 A15 1.95260 0.00022 0.00020 0.00107 0.00126 1.95386 A16 1.86939 0.00002 0.00006 -0.00036 -0.00031 1.86908 A17 1.92502 -0.00006 -0.00015 -0.00022 -0.00036 1.92466 A18 1.90687 -0.00010 -0.00011 -0.00049 -0.00060 1.90627 A19 2.02178 0.00016 -0.00034 0.00093 0.00059 2.02237 A20 2.17033 -0.00013 0.00020 -0.00062 -0.00042 2.16992 A21 2.09090 -0.00004 0.00014 -0.00029 -0.00015 2.09075 A22 2.12535 -0.00002 0.00000 -0.00014 -0.00014 2.12521 A23 2.12861 0.00003 -0.00002 0.00021 0.00020 2.12880 A24 2.02923 -0.00001 0.00002 -0.00007 -0.00005 2.02917 D1 -3.13487 -0.00006 0.00024 -0.00167 -0.00142 -3.13629 D2 -0.02290 -0.00005 -0.00020 -0.00179 -0.00199 -0.02489 D3 0.00343 -0.00004 0.00040 -0.00152 -0.00112 0.00230 D4 3.11539 -0.00003 -0.00004 -0.00164 -0.00169 3.11370 D5 2.38245 -0.00005 0.00532 0.00144 0.00676 2.38921 D6 -1.89209 0.00007 0.00522 0.00277 0.00800 -1.88409 D7 0.24495 -0.00003 0.00513 0.00148 0.00661 0.25156 D8 -0.78764 -0.00004 0.00490 0.00130 0.00620 -0.78143 D9 1.22101 0.00008 0.00480 0.00264 0.00744 1.22846 D10 -2.92514 -0.00002 0.00471 0.00135 0.00606 -2.91908 D11 -0.89578 -0.00003 -0.00241 -0.00088 -0.00329 -0.89906 D12 -2.93233 -0.00001 -0.00247 -0.00041 -0.00289 -2.93522 D13 1.24389 -0.00001 -0.00251 -0.00042 -0.00293 1.24096 D14 -3.03564 -0.00003 -0.00274 -0.00099 -0.00373 -3.03937 D15 1.21099 -0.00001 -0.00281 -0.00052 -0.00333 1.20766 D16 -0.89597 -0.00001 -0.00284 -0.00053 -0.00337 -0.89934 D17 1.22947 0.00000 -0.00276 -0.00093 -0.00369 1.22578 D18 -0.80709 0.00002 -0.00282 -0.00046 -0.00329 -0.81038 D19 -2.91405 0.00001 -0.00286 -0.00047 -0.00333 -2.91738 D20 -1.02006 0.00003 0.00405 0.00353 0.00758 -1.01248 D21 2.10096 0.00005 0.00435 0.00483 0.00917 2.11013 D22 1.11166 0.00004 0.00398 0.00414 0.00813 1.11979 D23 -2.05050 0.00006 0.00428 0.00544 0.00972 -2.04078 D24 -3.12113 -0.00003 0.00390 0.00328 0.00719 -3.11395 D25 -0.00011 -0.00001 0.00420 0.00458 0.00878 0.00867 D26 -3.12710 -0.00003 -0.00044 -0.00126 -0.00170 -3.12880 D27 0.01594 -0.00004 -0.00038 -0.00166 -0.00204 0.01391 D28 -0.00684 -0.00001 -0.00013 0.00009 -0.00004 -0.00688 D29 3.13620 -0.00001 -0.00007 -0.00031 -0.00038 3.13583 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.016056 0.001800 NO RMS Displacement 0.004691 0.001200 NO Predicted change in Energy=-1.847629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207296 -2.922910 -0.878703 2 1 0 -0.117631 -2.423479 0.013377 3 1 0 0.370747 -3.980235 -0.791736 4 6 0 0.396777 -2.296572 -2.021202 5 1 0 0.719243 -2.868018 -2.875052 6 6 0 0.177313 -0.824468 -2.307641 7 1 0 1.009299 -0.455803 -2.899738 8 1 0 -0.710087 -0.735313 -2.931010 9 6 0 0.015345 0.086244 -1.069347 10 1 0 -0.744067 -0.326620 -0.412893 11 1 0 -0.339849 1.057259 -1.396501 12 6 0 1.316442 0.258766 -0.321249 13 1 0 1.778896 -0.645491 0.030020 14 6 0 1.900325 1.418557 -0.105207 15 1 0 2.832209 1.492506 0.422472 16 1 0 1.471709 2.343644 -0.445436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072761 0.000000 3 H 1.073414 1.819398 0.000000 4 C 1.316627 2.102435 2.084943 0.000000 5 H 2.061677 3.039900 2.387192 1.076845 0.000000 6 C 2.538941 2.833893 3.506316 1.515685 2.189004 7 H 3.288526 3.691606 4.156085 2.129657 2.429716 8 H 3.136739 3.445333 4.034131 2.119062 2.567984 9 C 3.021290 2.736545 4.091409 2.594095 3.533228 10 H 2.804067 2.229561 3.838650 2.787273 3.829126 11 H 4.050830 3.762003 5.123186 3.490136 4.326151 12 C 3.415263 3.059899 4.368619 3.203963 4.081095 13 H 2.912446 2.599680 3.711965 2.973859 3.808141 14 C 4.723661 4.341364 5.653130 4.442282 5.238484 15 H 5.298973 4.919740 6.122417 5.124449 5.861097 16 H 5.433511 5.045985 6.428335 5.016983 5.799194 6 7 8 9 10 6 C 0.000000 7 H 1.085677 0.000000 8 H 1.088125 1.742238 0.000000 9 C 1.545639 2.152229 2.160323 0.000000 10 H 2.164917 3.045551 2.551293 1.085402 0.000000 11 H 2.153724 2.523743 2.388537 1.084464 1.745279 12 C 2.533134 2.693242 3.450488 1.510718 2.144009 13 H 2.839324 3.035085 3.869212 2.203215 2.581317 14 C 3.584779 3.480884 4.408919 2.501554 3.183256 15 H 4.457618 4.260984 5.362544 3.483937 4.098390 16 H 3.896178 3.751576 4.518660 2.757919 3.470019 11 12 13 14 15 11 H 0.000000 12 C 2.130037 0.000000 13 H 3.069756 1.074679 0.000000 14 C 2.610815 1.316323 2.072034 0.000000 15 H 3.682398 2.091120 2.415474 1.073463 0.000000 16 H 2.416827 2.094336 3.042261 1.074827 1.824462 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 -2.041209 -0.990351 0.233554 2 1 0 -1.411008 -1.347464 1.024838 3 1 0 -2.899042 -1.594730 0.007576 4 6 0 -1.797172 0.120300 -0.430076 5 1 0 -2.479633 0.416059 -1.208773 6 6 0 -0.654251 1.090312 -0.206225 7 1 0 -0.251604 1.384538 -1.170590 8 1 0 -1.065490 1.990749 0.245563 9 6 0 0.507037 0.572334 0.672472 10 1 0 0.109615 0.177464 1.602112 11 1 0 1.147764 1.408670 0.929521 12 6 0 1.325092 -0.481371 -0.036585 13 1 0 0.786187 -1.351368 -0.364641 14 6 0 2.614387 -0.379704 -0.281714 15 1 0 3.153578 -1.149876 -0.799816 16 1 0 3.186332 0.476835 0.025654 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3721826 1.9575678 1.7382378 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 219.2005846737 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) = -231.689615431 A.U. after 9 cycles Convg = 0.4161D-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 -0.000007529 -0.000007226 0.000056340 2 1 0.000007695 0.000006238 -0.000010622 3 1 0.000014925 0.000017534 0.000004905 4 6 -0.000001428 0.000026970 -0.000113241 5 1 -0.000004726 -0.000017159 0.000032274 6 6 -0.000031486 -0.000069403 -0.000065594 7 1 -0.000009421 0.000010792 0.000038311 8 1 0.000013469 0.000011354 0.000027836 9 6 0.000046923 0.000050168 0.000045573 10 1 0.000000683 0.000006978 -0.000018983 11 1 -0.000000708 0.000008960 -0.000007155 12 6 -0.000076707 -0.000093898 -0.000003406 13 1 0.000038067 0.000007879 0.000002594 14 6 0.000001517 0.000038230 -0.000000479 15 1 0.000002045 0.000005967 0.000008814 16 1 0.000006682 -0.000003384 0.000002833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113241 RMS 0.000034473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089240 RMS 0.000023897 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.07D-06 DEPred=-1.85D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 2.90D-02 DXNew= 7.1352D-01 8.6935D-02 Trust test= 1.12D+00 RLast= 2.90D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00520 0.00808 0.01742 0.01882 Eigenvalues --- 0.03152 0.03201 0.03332 0.03467 0.03928 Eigenvalues --- 0.05036 0.05377 0.05633 0.09355 0.09798 Eigenvalues --- 0.13105 0.14538 0.15706 0.15999 0.16001 Eigenvalues --- 0.16034 0.16129 0.16321 0.20825 0.22066 Eigenvalues --- 0.23004 0.26372 0.28714 0.31828 0.34714 Eigenvalues --- 0.35258 0.35392 0.35616 0.35726 0.36403 Eigenvalues --- 0.36641 0.36773 0.36801 0.36878 0.38767 Eigenvalues --- 0.62942 0.63671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.78674031D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17020 -0.15405 -0.06504 0.04890 Iteration 1 RMS(Cart)= 0.00143777 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02722 -0.00001 -0.00002 -0.00002 -0.00004 2.02718 R2 2.02846 -0.00001 -0.00002 -0.00002 -0.00005 2.02841 R3 2.48806 0.00003 0.00003 0.00004 0.00008 2.48814 R4 2.03494 -0.00002 0.00001 -0.00007 -0.00006 2.03488 R5 2.86423 -0.00003 0.00006 -0.00013 -0.00008 2.86415 R6 2.05163 -0.00002 -0.00009 0.00001 -0.00007 2.05156 R7 2.05626 -0.00003 0.00003 -0.00011 -0.00008 2.05618 R8 2.92083 0.00003 0.00004 0.00013 0.00017 2.92100 R9 2.05111 -0.00001 -0.00003 0.00001 -0.00002 2.05109 R10 2.04934 0.00001 0.00006 -0.00002 0.00003 2.04938 R11 2.85484 -0.00002 -0.00004 0.00000 -0.00004 2.85480 R12 2.03085 0.00001 0.00001 -0.00002 -0.00001 2.03084 R13 2.48749 0.00004 0.00001 0.00008 0.00008 2.48757 R14 2.02855 0.00001 0.00000 0.00002 0.00002 2.02857 R15 2.03113 -0.00001 0.00001 -0.00002 -0.00002 2.03111 A1 2.02342 0.00001 0.00002 0.00001 0.00003 2.02345 A2 2.14565 -0.00002 -0.00012 0.00004 -0.00008 2.14557 A3 2.11411 0.00001 0.00010 -0.00005 0.00005 2.11416 A4 2.06997 0.00001 -0.00005 0.00001 -0.00004 2.06993 A5 2.22080 -0.00009 -0.00022 -0.00013 -0.00035 2.22044 A6 1.99207 0.00008 0.00028 0.00012 0.00041 1.99247 A7 1.89855 0.00002 0.00002 0.00009 0.00011 1.89866 A8 1.88171 0.00004 0.00031 -0.00010 0.00022 1.88193 A9 2.02199 -0.00006 -0.00005 -0.00006 -0.00011 2.02188 A10 1.85950 0.00000 0.00004 0.00017 0.00020 1.85970 A11 1.89352 0.00000 -0.00008 -0.00010 -0.00018 1.89334 A12 1.90205 -0.00001 -0.00023 0.00002 -0.00021 1.90184 A13 1.91106 -0.00002 -0.00005 -0.00014 -0.00019 1.91087 A14 1.89675 0.00000 0.00015 -0.00029 -0.00013 1.89661 A15 1.95386 0.00003 0.00015 0.00029 0.00044 1.95430 A16 1.86908 0.00000 -0.00009 0.00002 -0.00007 1.86901 A17 1.92466 -0.00001 -0.00006 0.00006 0.00000 1.92465 A18 1.90627 0.00000 -0.00011 0.00005 -0.00006 1.90621 A19 2.02237 0.00005 0.00016 0.00029 0.00045 2.02282 A20 2.16992 -0.00003 -0.00010 -0.00013 -0.00023 2.16968 A21 2.09075 -0.00002 -0.00005 -0.00017 -0.00022 2.09053 A22 2.12521 0.00000 -0.00002 0.00004 0.00002 2.12523 A23 2.12880 0.00000 0.00003 0.00001 0.00003 2.12884 A24 2.02917 -0.00001 -0.00001 -0.00004 -0.00005 2.02912 D1 -3.13629 -0.00001 -0.00071 0.00055 -0.00016 -3.13645 D2 -0.02489 0.00000 -0.00034 0.00077 0.00043 -0.02446 D3 0.00230 0.00001 -0.00024 0.00031 0.00007 0.00237 D4 3.11370 0.00003 0.00012 0.00054 0.00066 3.11436 D5 2.38921 -0.00004 0.00017 -0.00135 -0.00119 2.38802 D6 -1.88409 0.00000 0.00038 -0.00116 -0.00077 -1.88486 D7 0.25156 -0.00002 0.00029 -0.00125 -0.00096 0.25060 D8 -0.78143 -0.00002 0.00051 -0.00114 -0.00062 -0.78206 D9 1.22846 0.00001 0.00073 -0.00094 -0.00021 1.22824 D10 -2.91908 0.00000 0.00064 -0.00104 -0.00040 -2.91948 D11 -0.89906 -0.00002 -0.00112 -0.00019 -0.00132 -0.90038 D12 -2.93522 -0.00001 -0.00107 0.00002 -0.00104 -2.93627 D13 1.24096 -0.00002 -0.00113 -0.00003 -0.00116 1.23980 D14 -3.03937 -0.00001 -0.00105 -0.00020 -0.00124 -3.04061 D15 1.20766 0.00000 -0.00099 0.00002 -0.00097 1.20669 D16 -0.89934 -0.00001 -0.00106 -0.00003 -0.00109 -0.90042 D17 1.22578 -0.00001 -0.00092 -0.00035 -0.00128 1.22451 D18 -0.81038 0.00000 -0.00087 -0.00013 -0.00100 -0.81138 D19 -2.91738 -0.00001 -0.00093 -0.00019 -0.00112 -2.91849 D20 -1.01248 0.00002 0.00075 0.00100 0.00175 -1.01074 D21 2.11013 0.00002 0.00112 0.00063 0.00175 2.11188 D22 1.11979 0.00000 0.00074 0.00106 0.00180 1.12159 D23 -2.04078 0.00000 0.00111 0.00069 0.00180 -2.03898 D24 -3.11395 0.00000 0.00053 0.00114 0.00167 -3.11227 D25 0.00867 0.00000 0.00090 0.00077 0.00167 0.01034 D26 -3.12880 -0.00001 -0.00040 0.00018 -0.00022 -3.12902 D27 0.01391 0.00000 -0.00026 0.00005 -0.00021 0.01370 D28 -0.00688 -0.00001 -0.00001 -0.00020 -0.00021 -0.00709 D29 3.13583 0.00000 0.00012 -0.00033 -0.00020 3.13562 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003828 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-2.054598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208247 -2.922000 -0.878181 2 1 0 -0.115605 -2.421688 0.013772 3 1 0 0.372027 -3.979177 -0.790331 4 6 0 0.396315 -2.296692 -2.021523 5 1 0 0.717897 -2.868911 -2.875150 6 6 0 0.176787 -0.824728 -2.308406 7 1 0 1.008499 -0.456194 -2.900898 8 1 0 -0.711005 -0.735516 -2.931134 9 6 0 0.015577 0.086391 -1.070202 10 1 0 -0.744447 -0.325689 -0.413979 11 1 0 -0.338740 1.057638 -1.397679 12 6 0 1.316442 0.258135 -0.321562 13 1 0 1.779277 -0.646241 0.028882 14 6 0 1.899920 1.417906 -0.104061 15 1 0 2.831565 1.491596 0.424098 16 1 0 1.471213 2.343235 -0.443490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072740 0.000000 3 H 1.073390 1.819378 0.000000 4 C 1.316667 2.102406 2.084989 0.000000 5 H 2.061661 3.039836 2.387213 1.076814 0.000000 6 C 2.538717 2.833423 3.506169 1.515643 2.189220 7 H 3.288159 3.690810 4.155839 2.129673 2.430292 8 H 3.136934 3.445308 4.034518 2.119156 2.568320 9 C 3.020663 2.735447 4.090749 2.594043 3.533397 10 H 2.804271 2.229714 3.838766 2.787541 3.829332 11 H 4.050505 3.761342 5.122848 3.490132 4.326337 12 C 3.413382 3.056904 4.366517 3.203692 4.081357 13 H 2.910322 2.596733 3.709437 2.973338 3.807911 14 C 4.721843 4.338054 5.651012 4.442492 5.239553 15 H 5.296938 4.916093 6.119928 5.124708 5.862307 16 H 5.432011 5.042973 6.426617 5.017422 5.800597 6 7 8 9 10 6 C 0.000000 7 H 1.085637 0.000000 8 H 1.088083 1.742306 0.000000 9 C 1.545728 2.152147 2.160213 0.000000 10 H 2.164848 3.045425 2.550519 1.085392 0.000000 11 H 2.153716 2.523174 2.388613 1.084483 1.745239 12 C 2.533565 2.694080 3.450761 1.510697 2.143981 13 H 2.839498 3.035429 3.869260 2.203491 2.582259 14 C 3.585768 3.482697 4.409819 2.501422 3.182586 15 H 4.458675 4.262986 5.363526 3.483866 4.097897 16 H 3.897364 3.753633 4.519863 2.757715 3.468887 11 12 13 14 15 11 H 0.000000 12 C 2.129990 0.000000 13 H 3.069898 1.074674 0.000000 14 C 2.610524 1.316368 2.071940 0.000000 15 H 3.682122 2.091180 2.415337 1.073473 0.000000 16 H 2.416437 2.094389 3.042204 1.074819 1.824433 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 -2.039427 -0.991454 0.233886 2 1 0 -1.407834 -1.348054 1.024264 3 1 0 -2.896565 -1.596982 0.008462 4 6 0 -1.797585 0.119885 -0.429477 5 1 0 -2.481223 0.415009 -1.207338 6 6 0 -0.655255 1.090695 -0.206353 7 1 0 -0.253261 1.385149 -1.170877 8 1 0 -1.066586 1.990792 0.245926 9 6 0 0.506992 0.573336 0.671598 10 1 0 0.110340 0.179381 1.601943 11 1 0 1.147857 1.409980 0.927374 12 6 0 1.324681 -0.480964 -0.036951 13 1 0 0.785765 -1.350804 -0.365389 14 6 0 2.614215 -0.379910 -0.281313 15 1 0 3.153418 -1.150440 -0.798892 16 1 0 3.186366 0.476433 0.026187 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689335 1.9584860 1.7384285 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 219.2076357760 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) = -231.689615680 A.U. after 8 cycles Convg = 0.4243D-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 0.000004699 0.000004134 0.000001825 2 1 0.000001592 0.000002113 0.000000660 3 1 0.000000521 -0.000003451 -0.000000601 4 6 0.000006413 0.000003851 -0.000000371 5 1 -0.000007451 -0.000002933 0.000000426 6 6 -0.000010643 -0.000018442 0.000005603 7 1 0.000007916 0.000002375 -0.000000045 8 1 0.000007785 0.000008625 -0.000002652 9 6 0.000000448 0.000008225 0.000017105 10 1 -0.000005671 0.000000873 -0.000001065 11 1 0.000004207 -0.000000758 0.000001145 12 6 -0.000004482 -0.000001940 -0.000025303 13 1 -0.000000380 -0.000003580 -0.000003317 14 6 -0.000002023 0.000000870 0.000001196 15 1 -0.000002342 -0.000000137 0.000003594 16 1 -0.000000588 0.000000175 0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025303 RMS 0.000006469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019895 RMS 0.000005158 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.49D-07 DEPred=-2.05D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.95D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00446 0.00714 0.01746 0.01900 Eigenvalues --- 0.03152 0.03207 0.03353 0.03490 0.03895 Eigenvalues --- 0.05000 0.05433 0.05646 0.09346 0.09847 Eigenvalues --- 0.13063 0.14541 0.15906 0.15999 0.16012 Eigenvalues --- 0.16030 0.16056 0.16337 0.21497 0.22162 Eigenvalues --- 0.23155 0.26314 0.28701 0.31836 0.34695 Eigenvalues --- 0.35257 0.35396 0.35607 0.35938 0.36439 Eigenvalues --- 0.36646 0.36783 0.36808 0.36886 0.38741 Eigenvalues --- 0.62983 0.63736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.04997549D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10031 -0.06962 -0.04079 0.00254 0.00756 Iteration 1 RMS(Cart)= 0.00072224 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02718 0.00000 -0.00001 0.00001 -0.00001 2.02718 R2 2.02841 0.00000 -0.00001 0.00001 0.00000 2.02842 R3 2.48814 0.00000 0.00002 -0.00001 0.00001 2.48815 R4 2.03488 0.00000 -0.00001 0.00000 -0.00001 2.03487 R5 2.86415 0.00000 0.00000 -0.00002 -0.00002 2.86413 R6 2.05156 0.00001 -0.00002 0.00003 0.00001 2.05157 R7 2.05618 0.00000 -0.00001 -0.00002 -0.00002 2.05616 R8 2.92100 0.00000 0.00005 -0.00002 0.00003 2.92103 R9 2.05109 0.00000 -0.00001 0.00002 0.00001 2.05110 R10 2.04938 0.00000 0.00001 -0.00001 0.00000 2.04937 R11 2.85480 -0.00002 -0.00001 -0.00005 -0.00007 2.85474 R12 2.03084 0.00000 0.00000 0.00000 0.00000 2.03083 R13 2.48757 0.00000 0.00001 0.00000 0.00001 2.48759 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.02345 0.00000 0.00000 0.00001 0.00001 2.02347 A2 2.14557 0.00000 -0.00003 0.00001 -0.00002 2.14555 A3 2.11416 0.00000 0.00002 -0.00002 0.00001 2.11417 A4 2.06993 0.00000 -0.00002 0.00000 -0.00002 2.06991 A5 2.22044 0.00000 -0.00007 0.00002 -0.00005 2.22040 A6 1.99247 0.00000 0.00009 -0.00003 0.00007 1.99254 A7 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A8 1.88193 0.00001 0.00009 0.00002 0.00012 1.88204 A9 2.02188 -0.00001 -0.00001 0.00000 -0.00002 2.02186 A10 1.85970 0.00000 0.00003 -0.00002 0.00001 1.85972 A11 1.89334 0.00000 -0.00003 0.00000 -0.00003 1.89331 A12 1.90184 0.00000 -0.00007 0.00000 -0.00007 1.90177 A13 1.91087 0.00000 -0.00002 -0.00003 -0.00005 1.91081 A14 1.89661 0.00001 0.00000 0.00001 0.00002 1.89663 A15 1.95430 -0.00002 0.00006 -0.00004 0.00002 1.95431 A16 1.86901 0.00000 -0.00003 0.00003 0.00001 1.86901 A17 1.92465 0.00001 0.00000 0.00007 0.00007 1.92472 A18 1.90621 0.00000 -0.00002 -0.00004 -0.00005 1.90616 A19 2.02282 0.00000 0.00010 -0.00004 0.00006 2.02288 A20 2.16968 0.00000 -0.00006 0.00002 -0.00003 2.16965 A21 2.09053 0.00000 -0.00004 0.00002 -0.00002 2.09051 A22 2.12523 0.00000 0.00000 0.00000 0.00000 2.12522 A23 2.12884 0.00000 0.00001 0.00000 0.00001 2.12885 A24 2.02912 0.00000 -0.00001 0.00000 -0.00001 2.02911 D1 -3.13645 0.00000 -0.00015 0.00014 -0.00001 -3.13646 D2 -0.02446 0.00000 0.00000 0.00002 0.00001 -0.02445 D3 0.00237 0.00000 -0.00006 0.00008 0.00001 0.00238 D4 3.11436 0.00000 0.00008 -0.00005 0.00003 3.11439 D5 2.38802 -0.00001 -0.00044 -0.00063 -0.00107 2.38695 D6 -1.88486 0.00000 -0.00035 -0.00064 -0.00100 -1.88586 D7 0.25060 -0.00001 -0.00039 -0.00063 -0.00101 0.24959 D8 -0.78206 -0.00001 -0.00031 -0.00075 -0.00105 -0.78311 D9 1.22824 0.00000 -0.00022 -0.00076 -0.00098 1.22727 D10 -2.91948 -0.00001 -0.00025 -0.00074 -0.00100 -2.92047 D11 -0.90038 0.00000 -0.00014 0.00025 0.00011 -0.90027 D12 -2.93627 0.00000 -0.00010 0.00022 0.00012 -2.93614 D13 1.23980 0.00000 -0.00012 0.00029 0.00017 1.23997 D14 -3.04061 0.00000 -0.00010 0.00025 0.00015 -3.04046 D15 1.20669 0.00000 -0.00006 0.00022 0.00016 1.20686 D16 -0.90042 0.00000 -0.00008 0.00029 0.00021 -0.90021 D17 1.22451 0.00000 -0.00009 0.00028 0.00019 1.22470 D18 -0.81138 0.00000 -0.00004 0.00025 0.00021 -0.81117 D19 -2.91849 0.00000 -0.00006 0.00031 0.00025 -2.91824 D20 -1.01074 0.00000 0.00004 0.00073 0.00077 -1.00997 D21 2.11188 0.00001 0.00008 0.00092 0.00100 2.11288 D22 1.12159 0.00000 0.00005 0.00071 0.00076 1.12235 D23 -2.03898 0.00000 0.00009 0.00090 0.00099 -2.03798 D24 -3.11227 0.00000 0.00000 0.00077 0.00077 -3.11150 D25 0.01034 0.00001 0.00005 0.00096 0.00101 0.01135 D26 -3.12902 -0.00001 -0.00006 -0.00022 -0.00028 -3.12929 D27 0.01370 0.00000 -0.00004 -0.00007 -0.00012 0.01358 D28 -0.00709 0.00000 -0.00001 -0.00002 -0.00003 -0.00712 D29 3.13562 0.00000 0.00000 0.00013 0.00013 3.13575 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002624 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.316504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208557 -2.921752 -0.877932 2 1 0 -0.114291 -2.421021 0.014145 3 1 0 0.371939 -3.978979 -0.789915 4 6 0 0.395925 -2.296854 -2.021619 5 1 0 0.716508 -2.869477 -2.875344 6 6 0 0.176828 -0.824866 -2.308658 7 1 0 1.008735 -0.456597 -2.901052 8 1 0 -0.710862 -0.735343 -2.931466 9 6 0 0.015739 0.086395 -1.070524 10 1 0 -0.744395 -0.325535 -0.414325 11 1 0 -0.338402 1.057681 -1.398076 12 6 0 1.316586 0.258041 -0.321900 13 1 0 1.779723 -0.646379 0.028023 14 6 0 1.899626 1.417887 -0.103587 15 1 0 2.831172 1.491569 0.424749 16 1 0 1.470577 2.343296 -0.442363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072737 0.000000 3 H 1.073392 1.819386 0.000000 4 C 1.316672 2.102397 2.084998 0.000000 5 H 2.061650 3.039817 2.387203 1.076809 0.000000 6 C 2.538684 2.833350 3.506149 1.515633 2.189252 7 H 3.287900 3.690327 4.155669 2.129667 2.430648 8 H 3.137311 3.445871 4.034833 2.119225 2.568086 9 C 3.020467 2.735059 4.090586 2.594032 3.533502 10 H 2.804174 2.229725 3.838610 2.787440 3.829164 11 H 4.050382 3.761111 5.122732 3.490121 4.326399 12 C 3.412914 3.055766 4.366204 3.203770 4.081855 13 H 2.909749 2.595541 3.709057 2.973213 3.808166 14 C 4.721418 4.336696 5.650756 4.442889 5.240601 15 H 5.296460 4.914540 6.119652 5.125162 5.863543 16 H 5.431679 5.041718 6.426427 5.017959 5.801812 6 7 8 9 10 6 C 0.000000 7 H 1.085643 0.000000 8 H 1.088071 1.742308 0.000000 9 C 1.545743 2.152142 2.160164 0.000000 10 H 2.164828 3.045399 2.550503 1.085398 0.000000 11 H 2.153741 2.523242 2.388503 1.084482 1.745246 12 C 2.533563 2.693975 3.450680 1.510663 2.144002 13 H 2.839227 3.034784 3.869044 2.203498 2.582593 14 C 3.586128 3.483272 4.409983 2.501373 3.182283 15 H 4.459027 4.263517 5.363704 3.483822 4.097633 16 H 3.897960 3.754710 4.520213 2.757669 3.468364 11 12 13 14 15 11 H 0.000000 12 C 2.129920 0.000000 13 H 3.069858 1.074671 0.000000 14 C 2.610406 1.316374 2.071930 0.000000 15 H 3.682003 2.091184 2.415317 1.073474 0.000000 16 H 2.416319 2.094400 3.042201 1.074817 1.824428 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 -2.038883 -0.991899 0.233905 2 1 0 -1.406453 -1.348806 1.023471 3 1 0 -2.896098 -1.597491 0.008937 4 6 0 -1.797906 0.119880 -0.429044 5 1 0 -2.482351 0.415288 -1.206081 6 6 0 -0.655543 1.090747 -0.206404 7 1 0 -0.253798 1.385017 -1.171094 8 1 0 -1.066642 1.990939 0.245868 9 6 0 0.506968 0.573523 0.671303 10 1 0 0.110521 0.179608 1.601759 11 1 0 1.147838 1.410220 0.926888 12 6 0 1.324604 -0.480682 -0.037376 13 1 0 0.785634 -1.350284 -0.366345 14 6 0 2.614299 -0.379923 -0.281043 15 1 0 3.153555 -1.150476 -0.798535 16 1 0 3.186565 0.476114 0.027090 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3690547 1.9586398 1.7383672 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 219.2096453321 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) = -231.689615724 A.U. after 7 cycles Convg = 0.8422D-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 0.000005776 0.000001952 -0.000003615 2 1 -0.000000723 -0.000001601 0.000001610 3 1 0.000000891 -0.000001381 -0.000000380 4 6 -0.000009948 0.000000861 0.000011296 5 1 -0.000003319 0.000002514 -0.000005577 6 6 -0.000000767 0.000002663 0.000015745 7 1 0.000005838 0.000000340 -0.000005956 8 1 0.000005093 -0.000005354 -0.000009878 9 6 -0.000005663 -0.000005163 -0.000005596 10 1 0.000000080 0.000002915 0.000002399 11 1 -0.000000848 -0.000002992 -0.000001442 12 6 0.000004198 0.000017157 0.000004852 13 1 0.000000695 -0.000005438 -0.000007572 14 6 -0.000002725 -0.000005236 0.000009799 15 1 0.000001260 -0.000000956 -0.000003390 16 1 0.000000160 -0.000000281 -0.000002296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017157 RMS 0.000005592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013415 RMS 0.000004040 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -4.39D-08 DEPred=-3.32D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.38D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00212 0.00737 0.01863 0.01915 Eigenvalues --- 0.03156 0.03336 0.03385 0.03510 0.03991 Eigenvalues --- 0.04990 0.05437 0.05656 0.09408 0.10347 Eigenvalues --- 0.13571 0.14603 0.15966 0.16001 0.16013 Eigenvalues --- 0.16048 0.16305 0.16858 0.21089 0.22691 Eigenvalues --- 0.23302 0.27143 0.29272 0.32826 0.34866 Eigenvalues --- 0.35337 0.35536 0.35611 0.36181 0.36436 Eigenvalues --- 0.36652 0.36773 0.36815 0.36923 0.39252 Eigenvalues --- 0.63149 0.63919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.80448868D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.61919 -0.57363 -0.07253 0.02783 -0.00085 Iteration 1 RMS(Cart)= 0.00087992 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02718 0.00000 0.00000 0.00000 0.00000 2.02717 R2 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R3 2.48815 0.00000 0.00000 0.00000 0.00001 2.48815 R4 2.03487 0.00000 -0.00001 0.00001 0.00000 2.03488 R5 2.86413 0.00000 -0.00003 0.00000 -0.00003 2.86410 R6 2.05157 0.00001 0.00001 0.00001 0.00003 2.05159 R7 2.05616 0.00000 -0.00002 0.00001 -0.00001 2.05614 R8 2.92103 0.00000 0.00002 0.00001 0.00002 2.92105 R9 2.05110 0.00000 0.00000 0.00000 0.00000 2.05111 R10 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R11 2.85474 0.00000 -0.00005 0.00003 -0.00002 2.85472 R12 2.03083 0.00000 0.00000 0.00001 0.00001 2.03084 R13 2.48759 -0.00001 0.00001 -0.00001 0.00000 2.48759 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.02347 0.00000 0.00001 -0.00001 0.00000 2.02347 A2 2.14555 0.00000 0.00000 0.00001 0.00001 2.14556 A3 2.11417 0.00000 -0.00001 0.00000 -0.00001 2.11416 A4 2.06991 0.00000 -0.00001 0.00000 -0.00001 2.06990 A5 2.22040 0.00001 -0.00002 0.00006 0.00004 2.22044 A6 1.99254 -0.00001 0.00003 -0.00006 -0.00003 1.99251 A7 1.89866 0.00000 -0.00001 -0.00002 -0.00002 1.89863 A8 1.88204 -0.00001 0.00007 -0.00005 0.00001 1.88206 A9 2.02186 0.00000 -0.00001 0.00003 0.00001 2.02187 A10 1.85972 0.00000 0.00000 -0.00004 -0.00004 1.85968 A11 1.89331 0.00000 -0.00002 0.00004 0.00002 1.89333 A12 1.90177 0.00001 -0.00002 0.00004 0.00002 1.90178 A13 1.91081 0.00000 -0.00004 0.00001 -0.00003 1.91079 A14 1.89663 0.00000 0.00000 0.00000 0.00001 1.89664 A15 1.95431 -0.00001 0.00000 0.00003 0.00002 1.95434 A16 1.86901 0.00000 0.00001 -0.00002 -0.00001 1.86900 A17 1.92472 0.00000 0.00005 -0.00004 0.00001 1.92473 A18 1.90616 0.00000 -0.00002 0.00002 0.00000 1.90616 A19 2.02288 -0.00001 0.00004 -0.00004 0.00000 2.02288 A20 2.16965 0.00001 -0.00002 0.00004 0.00002 2.16967 A21 2.09051 0.00000 -0.00002 0.00000 -0.00002 2.09049 A22 2.12522 0.00000 0.00000 -0.00001 0.00000 2.12522 A23 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A24 2.02911 0.00000 -0.00001 0.00001 0.00000 2.02911 D1 -3.13646 0.00000 0.00003 -0.00012 -0.00009 -3.13655 D2 -0.02445 0.00000 0.00008 0.00000 0.00008 -0.02437 D3 0.00238 0.00000 0.00004 -0.00006 -0.00002 0.00236 D4 3.11439 0.00000 0.00010 0.00005 0.00015 3.11454 D5 2.38695 0.00000 -0.00087 -0.00053 -0.00140 2.38555 D6 -1.88586 -0.00001 -0.00084 -0.00061 -0.00146 -1.88732 D7 0.24959 0.00000 -0.00083 -0.00059 -0.00141 0.24817 D8 -0.78311 0.00000 -0.00082 -0.00042 -0.00124 -0.78435 D9 1.22727 -0.00001 -0.00079 -0.00050 -0.00130 1.22597 D10 -2.92047 0.00000 -0.00077 -0.00048 -0.00125 -2.92173 D11 -0.90027 0.00000 0.00009 0.00031 0.00039 -0.89988 D12 -2.93614 0.00000 0.00009 0.00032 0.00041 -2.93573 D13 1.23997 0.00000 0.00012 0.00028 0.00040 1.24037 D14 -3.04046 0.00000 0.00012 0.00028 0.00040 -3.04006 D15 1.20686 0.00000 0.00013 0.00029 0.00042 1.20728 D16 -0.90021 0.00000 0.00016 0.00025 0.00041 -0.89981 D17 1.22470 0.00000 0.00015 0.00028 0.00043 1.22513 D18 -0.81117 0.00000 0.00016 0.00030 0.00045 -0.81072 D19 -2.91824 0.00000 0.00018 0.00025 0.00043 -2.91781 D20 -1.00997 0.00000 0.00037 0.00085 0.00122 -1.00875 D21 2.11288 0.00000 0.00047 0.00068 0.00116 2.11404 D22 1.12235 0.00000 0.00035 0.00085 0.00121 1.12355 D23 -2.03798 0.00000 0.00046 0.00069 0.00114 -2.03684 D24 -3.11150 0.00000 0.00038 0.00082 0.00120 -3.11031 D25 0.01135 0.00000 0.00048 0.00065 0.00113 0.01248 D26 -3.12929 0.00000 -0.00014 0.00021 0.00008 -3.12922 D27 0.01358 0.00000 -0.00003 -0.00005 -0.00008 0.01350 D28 -0.00712 0.00000 -0.00003 0.00004 0.00001 -0.00711 D29 3.13575 0.00000 0.00008 -0.00022 -0.00014 3.13561 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003333 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-2.356597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208830 -2.921561 -0.877645 2 1 0 -0.112752 -2.420413 0.014653 3 1 0 0.371723 -3.978857 -0.789528 4 6 0 0.395351 -2.297067 -2.021695 5 1 0 0.714745 -2.870097 -2.875594 6 6 0 0.176955 -0.825025 -2.308902 7 1 0 1.009192 -0.457176 -2.901118 8 1 0 -0.710500 -0.735166 -2.931988 9 6 0 0.015915 0.086421 -1.070883 10 1 0 -0.744296 -0.325365 -0.414680 11 1 0 -0.338128 1.057697 -1.398564 12 6 0 1.316728 0.258048 -0.322213 13 1 0 1.780362 -0.646455 0.026846 14 6 0 1.899242 1.417978 -0.102935 15 1 0 2.830827 1.491627 0.425336 16 1 0 1.469774 2.343475 -0.440936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072735 0.000000 3 H 1.073394 1.819388 0.000000 4 C 1.316674 2.102402 2.084996 0.000000 5 H 2.061650 3.039818 2.387191 1.076810 0.000000 6 C 2.538695 2.833390 3.506150 1.515616 2.189219 7 H 3.287585 3.689820 4.155408 2.129645 2.430955 8 H 3.137803 3.446744 4.035203 2.119215 2.567573 9 C 3.020350 2.734805 4.090507 2.594037 3.533602 10 H 2.804108 2.229888 3.838491 2.787275 3.828912 11 H 4.050310 3.761014 5.122664 3.490090 4.326399 12 C 3.412603 3.054676 4.366095 3.204027 4.082577 13 H 2.909283 2.594408 3.708859 2.973095 3.808449 14 C 4.721151 4.335341 5.650712 4.443522 5.241971 15 H 5.296117 4.912980 6.119582 5.125788 5.865031 16 H 5.431509 5.040493 6.426438 5.018746 5.803358 6 7 8 9 10 6 C 0.000000 7 H 1.085657 0.000000 8 H 1.088065 1.742289 0.000000 9 C 1.545755 2.152174 2.160183 0.000000 10 H 2.164819 3.045401 2.550670 1.085400 0.000000 11 H 2.153757 2.523446 2.388390 1.084481 1.745240 12 C 2.533587 2.693858 3.450659 1.510655 2.144002 13 H 2.838754 3.033728 3.868715 2.203495 2.583011 14 C 3.586590 3.483995 4.410252 2.501377 3.181937 15 H 4.459369 4.263975 5.363882 3.483821 4.097389 16 H 3.898727 3.756098 4.520726 2.757686 3.467780 11 12 13 14 15 11 H 0.000000 12 C 2.129910 0.000000 13 H 3.069842 1.074674 0.000000 14 C 2.610418 1.316375 2.071921 0.000000 15 H 3.682008 2.091182 2.415298 1.073474 0.000000 16 H 2.416358 2.094402 3.042197 1.074817 1.824428 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 -2.038389 -0.992410 0.233895 2 1 0 -1.404997 -1.349853 1.022443 3 1 0 -2.895747 -1.597976 0.009393 4 6 0 -1.798342 0.119929 -0.428458 5 1 0 -2.483692 0.415802 -1.204522 6 6 0 -0.655842 1.090761 -0.206486 7 1 0 -0.254424 1.384725 -1.171421 8 1 0 -1.066710 1.991130 0.245630 9 6 0 0.506947 0.573711 0.670975 10 1 0 0.110732 0.179738 1.601508 11 1 0 1.147734 1.410504 0.926451 12 6 0 1.324617 -0.480355 -0.037852 13 1 0 0.785513 -1.349529 -0.367745 14 6 0 2.614499 -0.379949 -0.280678 15 1 0 3.153751 -1.150363 -0.798380 16 1 0 3.186900 0.475705 0.028265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3695156 1.9586623 1.7381832 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 219.2093013473 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) = -231.689615752 A.U. after 8 cycles Convg = 0.4948D-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 0.000007598 0.000001794 -0.000006535 2 1 -0.000004458 -0.000002491 0.000000452 3 1 -0.000001348 -0.000000583 -0.000000737 4 6 -0.000004376 -0.000002525 0.000017163 5 1 -0.000003766 0.000002860 -0.000006449 6 6 0.000004310 0.000014096 0.000019494 7 1 0.000002834 -0.000000557 -0.000005039 8 1 0.000000336 -0.000006586 -0.000007071 9 6 -0.000013020 -0.000012178 -0.000014394 10 1 -0.000000760 0.000000011 0.000002228 11 1 -0.000000361 -0.000001653 -0.000000045 12 6 0.000017166 0.000017950 0.000001672 13 1 -0.000003659 -0.000003510 -0.000001956 14 6 0.000002710 -0.000006160 -0.000001351 15 1 -0.000001374 -0.000000516 0.000001464 16 1 -0.000001830 0.000000047 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019494 RMS 0.000007188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015062 RMS 0.000004596 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -2.78D-08 DEPred=-2.36D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.56D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00201 0.00709 0.01830 0.01972 Eigenvalues --- 0.03148 0.03344 0.03489 0.03545 0.04000 Eigenvalues --- 0.05048 0.05458 0.05665 0.09427 0.09955 Eigenvalues --- 0.13424 0.14691 0.15871 0.16001 0.16012 Eigenvalues --- 0.16047 0.16343 0.16476 0.20755 0.22284 Eigenvalues --- 0.23440 0.27299 0.28873 0.33355 0.34964 Eigenvalues --- 0.35385 0.35569 0.35640 0.35761 0.36522 Eigenvalues --- 0.36666 0.36782 0.36826 0.36921 0.39283 Eigenvalues --- 0.63151 0.64041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.13943089D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29662 -0.16421 -0.27763 0.14415 0.00106 Iteration 1 RMS(Cart)= 0.00034531 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02717 0.00000 0.00000 0.00000 0.00000 2.02718 R2 2.02842 0.00000 0.00001 -0.00001 0.00000 2.02842 R3 2.48815 -0.00001 -0.00001 0.00000 -0.00001 2.48815 R4 2.03488 0.00000 0.00001 0.00000 0.00001 2.03489 R5 2.86410 0.00000 0.00000 -0.00001 -0.00001 2.86409 R6 2.05159 0.00000 0.00002 0.00000 0.00002 2.05161 R7 2.05614 0.00000 0.00001 0.00000 0.00001 2.05615 R8 2.92105 -0.00001 -0.00001 -0.00004 -0.00005 2.92100 R9 2.05111 0.00000 0.00001 0.00000 0.00000 2.05111 R10 2.04937 0.00000 -0.00001 0.00000 0.00000 2.04937 R11 2.85472 0.00001 -0.00001 0.00005 0.00004 2.85476 R12 2.03084 0.00000 0.00000 0.00001 0.00001 2.03085 R13 2.48759 -0.00001 -0.00001 0.00000 -0.00001 2.48758 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.02347 0.00000 0.00000 0.00000 -0.00001 2.02346 A2 2.14556 0.00000 0.00001 0.00001 0.00002 2.14558 A3 2.11416 0.00000 -0.00001 0.00000 -0.00001 2.11414 A4 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 A5 2.22044 0.00002 0.00006 0.00001 0.00007 2.22051 A6 1.99251 -0.00001 -0.00006 -0.00002 -0.00008 1.99243 A7 1.89863 0.00000 -0.00002 0.00000 -0.00002 1.89861 A8 1.88206 -0.00001 -0.00001 -0.00006 -0.00007 1.88199 A9 2.02187 0.00001 0.00002 0.00001 0.00002 2.02189 A10 1.85968 0.00000 -0.00004 0.00000 -0.00004 1.85964 A11 1.89333 0.00000 0.00003 0.00001 0.00003 1.89336 A12 1.90178 0.00001 0.00003 0.00003 0.00006 1.90185 A13 1.91079 0.00000 0.00001 -0.00001 0.00000 1.91079 A14 1.89664 0.00000 0.00002 0.00000 0.00003 1.89666 A15 1.95434 -0.00001 -0.00006 0.00001 -0.00004 1.95429 A16 1.86900 0.00000 0.00001 -0.00001 0.00000 1.86900 A17 1.92473 0.00000 0.00001 -0.00002 -0.00001 1.92472 A18 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A19 2.02288 -0.00001 -0.00006 -0.00001 -0.00007 2.02281 A20 2.16967 0.00001 0.00003 0.00002 0.00005 2.16972 A21 2.09049 0.00000 0.00002 -0.00001 0.00002 2.09050 A22 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A23 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A24 2.02911 0.00000 0.00001 0.00000 0.00001 2.02912 D1 -3.13655 0.00001 0.00000 0.00011 0.00011 -3.13644 D2 -0.02437 0.00000 -0.00003 0.00010 0.00007 -0.02430 D3 0.00236 0.00000 -0.00001 0.00001 0.00000 0.00237 D4 3.11454 0.00000 -0.00005 0.00001 -0.00004 3.11450 D5 2.38555 0.00000 -0.00039 0.00002 -0.00037 2.38517 D6 -1.88732 0.00000 -0.00046 0.00000 -0.00046 -1.88778 D7 0.24817 0.00000 -0.00042 0.00000 -0.00042 0.24775 D8 -0.78435 0.00000 -0.00042 0.00001 -0.00041 -0.78476 D9 1.22597 -0.00001 -0.00049 -0.00001 -0.00050 1.22547 D10 -2.92173 0.00000 -0.00045 0.00000 -0.00046 -2.92218 D11 -0.89988 0.00000 0.00032 0.00000 0.00033 -0.89955 D12 -2.93573 0.00000 0.00029 0.00002 0.00031 -2.93542 D13 1.24037 0.00000 0.00031 -0.00002 0.00029 1.24066 D14 -3.04006 0.00000 0.00032 -0.00001 0.00031 -3.03974 D15 1.20728 0.00000 0.00029 0.00000 0.00029 1.20757 D16 -0.89981 0.00000 0.00031 -0.00003 0.00028 -0.89953 D17 1.22513 0.00000 0.00034 -0.00004 0.00030 1.22543 D18 -0.81072 0.00000 0.00031 -0.00003 0.00029 -0.81044 D19 -2.91781 0.00000 0.00033 -0.00006 0.00027 -2.91754 D20 -1.00875 0.00000 0.00020 0.00025 0.00045 -1.00830 D21 2.11404 0.00000 0.00021 0.00031 0.00053 2.11457 D22 1.12355 0.00000 0.00019 0.00023 0.00042 1.12398 D23 -2.03684 0.00000 0.00020 0.00030 0.00050 -2.03634 D24 -3.11031 0.00000 0.00021 0.00023 0.00043 -3.10987 D25 0.01248 0.00000 0.00022 0.00029 0.00051 0.01299 D26 -3.12922 0.00000 0.00002 -0.00013 -0.00011 -3.12932 D27 0.01350 0.00000 -0.00001 0.00001 0.00000 0.01350 D28 -0.00711 0.00000 0.00003 -0.00006 -0.00003 -0.00714 D29 3.13561 0.00000 0.00000 0.00008 0.00008 3.13569 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-6.050337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5156 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0881 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5458 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0854 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9363 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9313 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1322 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5968 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2217 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1625 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.7835 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8339 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.8446 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5516 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4796 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9642 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.48 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6693 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9754 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0859 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2787 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2147 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.9025 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3127 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7762 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7661 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9743 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2596 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7109 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.3962 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1354 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.4502 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.6817 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -108.1353 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.2192 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -44.94 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 70.243 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -167.4025 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -51.5593 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -168.2049 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.068 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -174.1824 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 69.172 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -51.5551 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 70.1947 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -46.4509 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.178 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.7972 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 121.1255 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.3749 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -116.7024 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.2075 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 0.7152 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.2909 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7735 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4074 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208830 -2.921561 -0.877645 2 1 0 -0.112752 -2.420413 0.014653 3 1 0 0.371723 -3.978857 -0.789528 4 6 0 0.395351 -2.297067 -2.021695 5 1 0 0.714745 -2.870097 -2.875594 6 6 0 0.176955 -0.825025 -2.308902 7 1 0 1.009192 -0.457176 -2.901118 8 1 0 -0.710500 -0.735166 -2.931988 9 6 0 0.015915 0.086421 -1.070883 10 1 0 -0.744296 -0.325365 -0.414680 11 1 0 -0.338128 1.057697 -1.398564 12 6 0 1.316728 0.258048 -0.322213 13 1 0 1.780362 -0.646455 0.026846 14 6 0 1.899242 1.417978 -0.102935 15 1 0 2.830827 1.491627 0.425336 16 1 0 1.469774 2.343475 -0.440936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072735 0.000000 3 H 1.073394 1.819388 0.000000 4 C 1.316674 2.102402 2.084996 0.000000 5 H 2.061650 3.039818 2.387191 1.076810 0.000000 6 C 2.538695 2.833390 3.506150 1.515616 2.189219 7 H 3.287585 3.689820 4.155408 2.129645 2.430955 8 H 3.137803 3.446744 4.035203 2.119215 2.567573 9 C 3.020350 2.734805 4.090507 2.594037 3.533602 10 H 2.804108 2.229888 3.838491 2.787275 3.828912 11 H 4.050310 3.761014 5.122664 3.490090 4.326399 12 C 3.412603 3.054676 4.366095 3.204027 4.082577 13 H 2.909283 2.594408 3.708859 2.973095 3.808449 14 C 4.721151 4.335341 5.650712 4.443522 5.241971 15 H 5.296117 4.912980 6.119582 5.125788 5.865031 16 H 5.431509 5.040493 6.426438 5.018746 5.803358 6 7 8 9 10 6 C 0.000000 7 H 1.085657 0.000000 8 H 1.088065 1.742289 0.000000 9 C 1.545755 2.152174 2.160183 0.000000 10 H 2.164819 3.045401 2.550670 1.085400 0.000000 11 H 2.153757 2.523446 2.388390 1.084481 1.745240 12 C 2.533587 2.693858 3.450659 1.510655 2.144002 13 H 2.838754 3.033728 3.868715 2.203495 2.583011 14 C 3.586590 3.483995 4.410252 2.501377 3.181937 15 H 4.459369 4.263975 5.363882 3.483821 4.097389 16 H 3.898727 3.756098 4.520726 2.757686 3.467780 11 12 13 14 15 11 H 0.000000 12 C 2.129910 0.000000 13 H 3.069842 1.074674 0.000000 14 C 2.610418 1.316375 2.071921 0.000000 15 H 3.682008 2.091182 2.415298 1.073474 0.000000 16 H 2.416358 2.094402 3.042197 1.074817 1.824428 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 -2.038389 -0.992410 0.233895 2 1 0 -1.404997 -1.349853 1.022443 3 1 0 -2.895747 -1.597976 0.009393 4 6 0 -1.798342 0.119929 -0.428458 5 1 0 -2.483692 0.415802 -1.204522 6 6 0 -0.655842 1.090761 -0.206486 7 1 0 -0.254424 1.384725 -1.171421 8 1 0 -1.066710 1.991130 0.245630 9 6 0 0.506947 0.573711 0.670975 10 1 0 0.110732 0.179738 1.601508 11 1 0 1.147734 1.410504 0.926451 12 6 0 1.324617 -0.480355 -0.037852 13 1 0 0.785513 -1.349529 -0.367745 14 6 0 2.614499 -0.379949 -0.280678 15 1 0 3.153751 -1.150363 -0.798380 16 1 0 3.186900 0.475705 0.028265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3695156 1.9586623 1.7381832 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97538 -0.87752 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66513 -0.62568 -0.60941 Alpha occ. eigenvalues -- -0.59612 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19532 0.27460 0.29110 0.30968 Alpha virt. eigenvalues -- 0.32087 0.33600 0.35593 0.37045 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40857 0.41997 0.51300 0.51742 Alpha virt. eigenvalues -- 0.59879 0.62280 0.84389 0.91482 0.93317 Alpha virt. eigenvalues -- 0.96474 0.98612 1.01177 1.03129 1.05964 Alpha virt. eigenvalues -- 1.07266 1.10379 1.11517 1.12183 1.13776 Alpha virt. eigenvalues -- 1.18129 1.20421 1.30079 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37843 1.39153 1.39465 1.40808 1.43767 Alpha virt. eigenvalues -- 1.45594 1.47224 1.59950 1.64421 1.66545 Alpha virt. eigenvalues -- 1.73587 1.75849 1.99733 2.06056 2.29490 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213223 0.398281 0.397767 0.543303 -0.045094 -0.069944 2 H 0.398281 0.465376 -0.022115 -0.051213 0.002263 -0.002592 3 H 0.397767 -0.022115 0.463657 -0.051106 -0.002686 0.002439 4 C 0.543303 -0.051213 -0.051106 5.257844 0.403747 0.264590 5 H -0.045094 0.002263 -0.002686 0.403747 0.460158 -0.040832 6 C -0.069944 -0.002592 0.002439 0.264590 -0.040832 5.452415 7 H 0.001862 0.000039 -0.000046 -0.047587 -0.001426 0.381806 8 H -0.000077 0.000066 -0.000059 -0.049775 0.000127 0.384874 9 C -0.004268 -0.000064 0.000041 -0.071678 0.002175 0.254597 10 H 0.000829 0.001449 -0.000023 -0.002214 0.000005 -0.046595 11 H -0.000040 0.000021 0.000000 0.003142 -0.000028 -0.039843 12 C -0.000784 -0.000088 -0.000007 0.001988 -0.000077 -0.092486 13 H 0.001914 0.000119 0.000035 0.002485 -0.000002 -0.001410 14 C 0.000082 0.000026 0.000000 0.000150 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000075 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 7 8 9 10 11 12 1 C 0.001862 -0.000077 -0.004268 0.000829 -0.000040 -0.000784 2 H 0.000039 0.000066 -0.000064 0.001449 0.000021 -0.000088 3 H -0.000046 -0.000059 0.000041 -0.000023 0.000000 -0.000007 4 C -0.047587 -0.049775 -0.071678 -0.002214 0.003142 0.001988 5 H -0.001426 0.000127 0.002175 0.000005 -0.000028 -0.000077 6 C 0.381806 0.384874 0.254597 -0.046595 -0.039843 -0.092486 7 H 0.505609 -0.026776 -0.042946 0.003361 -0.000659 -0.001033 8 H -0.026776 0.502879 -0.039102 -0.000847 -0.002522 0.003914 9 C -0.042946 -0.039102 5.435321 0.384668 0.396049 0.270658 10 H 0.003361 -0.000847 0.384668 0.507675 -0.023895 -0.047945 11 H -0.000659 -0.002522 0.396049 -0.023895 0.491220 -0.051092 12 C -0.001033 0.003914 0.270658 -0.047945 -0.051092 5.292491 13 H 0.000056 0.000018 -0.037754 -0.000478 0.002104 0.396223 14 C 0.000800 -0.000017 -0.080322 0.000438 0.001763 0.543235 15 H -0.000012 0.000001 0.002684 -0.000063 0.000067 -0.051674 16 H 0.000054 -0.000002 -0.001778 0.000082 0.002424 -0.054723 13 14 15 16 1 C 0.001914 0.000082 0.000000 0.000000 2 H 0.000119 0.000026 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.002485 0.000150 0.000001 -0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001410 0.000544 -0.000075 0.000034 7 H 0.000056 0.000800 -0.000012 0.000054 8 H 0.000018 -0.000017 0.000001 -0.000002 9 C -0.037754 -0.080322 0.002684 -0.001778 10 H -0.000478 0.000438 -0.000063 0.000082 11 H 0.002104 0.001763 0.000067 0.002424 12 C 0.396223 0.543235 -0.051674 -0.054723 13 H 0.440907 -0.039352 -0.001927 0.002183 14 C -0.039352 5.197651 0.396614 0.399622 15 H -0.001927 0.396614 0.467616 -0.021929 16 H 0.002183 0.399622 -0.021929 0.472491 Mulliken atomic charges: 1 1 C -0.437052 2 H 0.208433 3 H 0.212102 4 C -0.203677 5 H 0.221668 6 C -0.447519 7 H 0.226899 8 H 0.227298 9 C -0.468281 10 H 0.223554 11 H 0.221289 12 C -0.208600 13 H 0.234879 14 C -0.421233 15 H 0.208697 16 H 0.201543 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016517 4 C 0.017991 6 C 0.006678 9 C -0.023438 12 C 0.026279 14 C -0.010994 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.5763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2279 Y= 0.3782 Z= -0.0427 Tot= 0.4436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7205 YY= -37.6404 ZZ= -40.0120 XY= 0.8789 XZ= 0.6976 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0705 YY= 1.1506 ZZ= -1.2211 XY= 0.8789 XZ= 0.6976 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4497 YYY= 0.5141 ZZZ= 0.6893 XYY= -1.0217 XXY= -1.1191 XXZ= -6.7594 XZZ= -2.3399 YZZ= 0.7200 YYZ= 0.3019 XYZ= 4.2511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0388 YYYY= -195.5395 ZZZZ= -100.8971 XXXY= 13.6701 XXXZ= 6.6283 YYYX= 2.3347 YYYZ= 2.2304 ZZZX= 2.7141 ZZZY= -2.5345 XXYY= -146.2528 XXZZ= -145.7394 YYZZ= -49.1538 XXYZ= 6.1503 YYXZ= -3.9339 ZZXY= -1.4492 N-N= 2.192093013473D+02 E-N=-9.766063912029D+02 KE= 2.312730988300D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|DK2710|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.2088298383,-2.92 15606697,-0.8776452763|H,-0.1127517375,-2.4204126283,0.0146525159|H,0. 3717230445,-3.978856738,-0.7895284946|C,0.3953507666,-2.297066968,-2.0 216947615|H,0.7147448302,-2.8700971093,-2.8755943137|C,0.1769546178,-0 .8250250912,-2.3089021999|H,1.0091915248,-0.457175589,-2.9011178715|H, -0.7104996239,-0.7351660261,-2.9319875581|C,0.0159149986,0.0864211513, -1.0708833636|H,-0.7442963421,-0.3253649421,-0.4146795265|H,-0.3381279 932,1.0576972776,-1.3985638979|C,1.3167280763,0.2580482723,-0.32221339 33|H,1.7803619951,-0.6464548022,0.0268462332|C,1.8992418725,1.41797771 8,-0.1029346088|H,2.8308270814,1.491626812,0.42533641|H,1.4697737805,2 .3434746829,-0.4409355832||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6896158|RMSD=4.948e-009|RMSF=7.188e-006|Dipole=-0.0756134,-0.0157504,- 0.1565236|Quadrupole=-0.9698645,0.8232982,0.1465662,-0.5617254,0.36206 76,-0.4568863|PG=C01 [X(C6H10)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:33:47 2012.