Entering Link 1 = C:\G09W\l1.exe PID= 5656. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Hexadiene Anti 2\Hex adieneOptAnti22.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 -2.64608 -1.3901 1.50693 H -1.88279 -2.11204 1.73293 H -3.61363 -1.78274 1.25828 C -2.40631 -0.09619 1.53024 H -3.1971 0.59693 1.29781 C -1.07999 0.52772 1.88855 H -1.18377 1.1292 2.7853 H -0.34873 -0.24787 2.0938 C -0.54132 1.41369 0.73252 H -0.43756 0.8122 -0.16422 H -1.27261 2.18926 0.52725 C 0.78503 2.03757 1.09084 H 1.58448 1.34439 1.29127 C 1.01487 3.33215 1.14995 H 0.24271 4.05416 0.95668 H 1.98274 3.72519 1.39677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0855 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3094 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8239 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8665 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6781 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8091 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5045 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9673 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9742 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3482 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7159 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4054 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3432 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4043 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3425 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3475 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7145 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9675 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9777 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5051 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8094 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6775 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8228 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8671 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3099 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0944 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1926 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.0982 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -116.7539 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 1.7054 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 121.81 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 62.1926 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.348 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -59.2434 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.2363 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9348 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9983 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9991 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8281 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2388 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8271 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9982 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.935 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 61.1966 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -119.84 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.238 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 118.7255 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -178.6979 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.2656 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0932 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1021 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9836 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1789 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 -2.646083 -1.390102 1.506928 2 1 0 -1.882789 -2.112036 1.732934 3 1 0 -3.613627 -1.782744 1.258281 4 6 0 -2.406305 -0.096187 1.530237 5 1 0 -3.197102 0.596927 1.297806 6 6 0 -1.079988 0.527724 1.888546 7 1 0 -1.183768 1.129201 2.785295 8 1 0 -0.348727 -0.247867 2.093801 9 6 0 -0.541320 1.413687 0.732521 10 1 0 -0.437561 0.812200 -0.164219 11 1 0 -1.272606 2.189256 0.527253 12 6 0 0.785031 2.037565 1.090836 13 1 0 1.584475 1.344391 1.291271 14 6 0 1.014868 3.332147 1.149947 15 1 0 0.242714 4.054157 0.956676 16 1 0 1.982740 3.725186 1.396771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073375 1.824700 0.000000 4 C 1.316151 2.092559 2.091903 0.000000 5 H 2.072592 3.042242 2.416172 1.076935 0.000000 6 C 2.505263 2.763519 3.486377 1.508896 2.199076 7 H 3.181113 3.478752 4.088449 2.138071 2.559190 8 H 2.631913 2.441045 3.703177 2.138748 3.075797 9 C 3.590399 3.902703 4.464602 2.528684 2.835458 10 H 3.538423 3.773464 4.341041 2.751781 3.130323 11 H 3.957020 4.508559 4.668144 2.741259 2.613991 12 C 4.867708 4.974811 5.828464 3.864014 4.239771 13 H 5.041982 4.915676 6.066327 4.249553 4.839651 14 C 5.985786 6.194790 6.899044 4.858242 5.024339 15 H 6.187720 6.568278 7.002267 4.956978 4.888879 16 H 6.899588 7.009171 7.853394 5.821033 6.051988 6 7 8 9 10 6 C 0.000000 7 H 1.084760 0.000000 8 H 1.085548 1.752648 0.000000 9 C 1.552897 2.169690 2.156604 0.000000 10 H 2.169674 3.058913 2.496055 1.084756 0.000000 11 H 2.156597 2.496069 3.040920 1.085551 1.752631 12 C 2.528687 2.751816 2.741267 1.508914 2.138086 13 H 2.850096 3.153028 2.629945 2.199093 2.547609 14 C 3.577532 3.515869 3.945472 2.505285 3.191663 15 H 3.879903 3.732836 4.488905 2.763518 3.497064 16 H 4.454875 4.323645 4.659049 3.486421 4.096344 11 12 13 14 15 11 H 0.000000 12 C 2.138809 0.000000 13 H 3.075782 1.076929 0.000000 14 C 2.631821 1.316154 2.072583 0.000000 15 H 2.440994 2.092546 3.042221 1.074650 0.000000 16 H 3.703028 2.091929 2.416181 1.073396 1.824718 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 2.985819 -0.194876 0.139750 2 1 0 3.028518 -1.265453 0.222978 3 1 0 3.900256 0.333954 0.330222 4 6 0 1.872629 0.432941 -0.174744 5 1 0 1.869014 1.507328 -0.248687 6 6 0 0.557454 -0.243343 -0.474284 7 1 0 0.263676 -0.044469 -1.499393 8 1 0 0.659307 -1.318302 -0.362467 9 6 0 -0.560700 0.244200 0.486716 10 1 0 -0.266899 0.045333 1.511815 11 1 0 -0.662521 1.319166 0.374913 12 6 0 -1.875872 -0.432131 0.187185 13 1 0 -1.880875 -1.503836 0.293018 14 6 0 -2.979683 0.193250 -0.163187 15 1 0 -3.013566 1.261098 -0.279047 16 1 0 -3.894796 -0.335057 -0.351970 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5342338 1.3487693 1.3271173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8057715649 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) = -231.692161343 A.U. after 11 cycles Convg = 0.3496D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17275 -11.17255 -11.16818 -11.16797 -11.15781 Alpha occ. eigenvalues -- -11.15774 -1.09895 -1.05406 -0.97686 -0.86548 Alpha occ. eigenvalues -- -0.76374 -0.75218 -0.65713 -0.63849 -0.61351 Alpha occ. eigenvalues -- -0.56852 -0.56531 -0.52968 -0.49569 -0.48046 Alpha occ. eigenvalues -- -0.46404 -0.37177 -0.35388 Alpha virt. eigenvalues -- 0.18692 0.19340 0.28391 0.28502 0.30410 Alpha virt. eigenvalues -- 0.32392 0.33210 0.33936 0.37321 0.37481 Alpha virt. eigenvalues -- 0.38114 0.39377 0.43689 0.51290 0.53043 Alpha virt. eigenvalues -- 0.60469 0.60512 0.86019 0.90201 0.93012 Alpha virt. eigenvalues -- 0.94751 0.98626 1.00265 1.01260 1.01650 Alpha virt. eigenvalues -- 1.09943 1.10173 1.11916 1.12355 1.12613 Alpha virt. eigenvalues -- 1.19461 1.21083 1.27343 1.30367 1.33101 Alpha virt. eigenvalues -- 1.36379 1.36680 1.39575 1.39854 1.42893 Alpha virt. eigenvalues -- 1.43386 1.46163 1.62075 1.66515 1.71921 Alpha virt. eigenvalues -- 1.76090 1.79576 1.98773 2.14683 2.22017 Alpha virt. eigenvalues -- 2.53666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193421 0.399798 0.395918 0.546953 -0.040829 -0.078934 2 H 0.399798 0.469255 -0.021687 -0.054681 0.002308 -0.001968 3 H 0.395918 -0.021687 0.466663 -0.051333 -0.002102 0.002657 4 C 0.546953 -0.054681 -0.051333 5.266543 0.397773 0.273267 5 H -0.040829 0.002308 -0.002102 0.397773 0.459859 -0.040451 6 C -0.078934 -0.001968 0.002657 0.273267 -0.040451 5.462271 7 H 0.000308 0.000075 -0.000062 -0.046124 -0.000145 0.383773 8 H 0.001818 0.002261 0.000063 -0.049899 0.002238 0.390641 9 C 0.001339 0.000040 -0.000072 -0.080978 -0.000674 0.234368 10 H 0.000553 0.000039 -0.000008 0.000979 0.000257 -0.046652 11 H 0.000154 0.000003 0.000000 -0.000278 0.001689 -0.045926 12 C -0.000059 -0.000001 0.000001 0.004391 -0.000025 -0.081333 13 H 0.000002 0.000000 0.000000 -0.000027 0.000000 -0.000541 14 C 0.000000 0.000000 0.000000 -0.000058 0.000002 0.001249 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000045 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000072 7 8 9 10 11 12 1 C 0.000308 0.001818 0.001339 0.000553 0.000154 -0.000059 2 H 0.000075 0.002261 0.000040 0.000039 0.000003 -0.000001 3 H -0.000062 0.000063 -0.000072 -0.000008 0.000000 0.000001 4 C -0.046124 -0.049899 -0.080978 0.000979 -0.000278 0.004391 5 H -0.000145 0.002238 -0.000674 0.000257 0.001689 -0.000025 6 C 0.383773 0.390641 0.234368 -0.046652 -0.045926 -0.081333 7 H 0.496680 -0.022529 -0.046661 0.003086 -0.001054 0.000946 8 H -0.022529 0.503291 -0.045862 -0.001046 0.003055 -0.000226 9 C -0.046661 -0.045862 5.461977 0.383906 0.390725 0.273986 10 H 0.003086 -0.001046 0.383906 0.496823 -0.022606 -0.045929 11 H -0.001054 0.003055 0.390725 -0.022606 0.503420 -0.049858 12 C 0.000946 -0.000226 0.273986 -0.045929 -0.049858 5.266401 13 H 0.000239 0.001606 -0.040377 -0.000257 0.002233 0.397825 14 C 0.000617 0.000162 -0.079176 0.000461 0.001805 0.546528 15 H 0.000044 0.000003 -0.001979 0.000070 0.002262 -0.054683 16 H -0.000008 0.000000 0.002654 -0.000061 0.000062 -0.051305 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000027 -0.000058 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000541 0.001249 0.000045 -0.000072 7 H 0.000239 0.000617 0.000044 -0.000008 8 H 0.001606 0.000162 0.000003 0.000000 9 C -0.040377 -0.079176 -0.001979 0.002654 10 H -0.000257 0.000461 0.000070 -0.000061 11 H 0.002233 0.001805 0.002262 0.000062 12 C 0.397825 0.546528 -0.054683 -0.051305 13 H 0.459732 -0.040866 0.002308 -0.002104 14 C -0.040866 5.193683 0.399794 0.395920 15 H 0.002308 0.399794 0.469275 -0.021683 16 H -0.002104 0.395920 -0.021683 0.466576 Mulliken atomic charges: 1 1 C -0.420441 2 H 0.204557 3 H 0.209962 4 C -0.206526 5 H 0.220101 6 C -0.452393 7 H 0.230815 8 H 0.214425 9 C -0.453216 10 H 0.230386 11 H 0.214314 12 C -0.206656 13 H 0.220230 14 C -0.420120 15 H 0.204544 16 H 0.210020 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005923 4 C 0.013575 6 C -0.007154 9 C -0.008517 12 C 0.013574 14 C -0.005556 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 918.9648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -0.0017 Z= 0.0023 Tot= 0.0036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8317 YY= -36.3548 ZZ= -41.9783 XY= 0.1034 XZ= 1.4056 YZ= -0.7217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2232 YY= 2.7002 ZZ= -2.9234 XY= 0.1034 XZ= 1.4056 YZ= -0.7217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1542 YYY= -0.0014 ZZZ= 0.0480 XYY= 0.0337 XXY= -0.1399 XXZ= -0.1964 XZZ= -0.1151 YZZ= -0.0021 YYZ= 0.0182 XYZ= 0.2295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.5766 YYYY= -94.2949 ZZZZ= -82.4513 XXXY= 6.7681 XXXZ= 32.4674 YYYX= -1.5959 YYYZ= -2.1915 ZZZX= 0.4384 ZZZY= -0.9628 XXYY= -185.6833 XXZZ= -220.8921 YYZZ= -33.1576 XXYZ= -2.1782 YYXZ= 0.9107 ZZXY= -0.2636 N-N= 2.128057715649D+02 E-N=-9.637851602400D+02 KE= 2.312828028338D+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 0.000252522 -0.000039882 -0.001388187 2 1 -0.000181957 0.000052307 0.000472813 3 1 0.000083943 0.000000211 -0.000405341 4 6 -0.000727815 -0.000503864 0.003285652 5 1 0.000008843 0.000071401 -0.000195939 6 6 0.003270164 -0.004458134 -0.004959040 7 1 0.000179201 0.001833656 -0.000821580 8 1 -0.001396563 -0.000701417 0.001717999 9 6 -0.003202626 0.004450553 0.004950130 10 1 -0.000177502 -0.001750212 0.000790971 11 1 0.001373816 0.000713000 -0.001608425 12 6 0.000734602 0.000463910 -0.003411356 13 1 -0.000044597 -0.000073085 0.000299449 14 6 -0.000244832 -0.000010956 0.001361220 15 1 0.000187744 -0.000029625 -0.000567352 16 1 -0.000114944 -0.000017863 0.000478985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959040 RMS 0.001808225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002370061 RMS 0.000806985 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27406 0.31460 0.31462 Eigenvalues --- 0.35332 0.35332 0.35425 0.35426 0.36367 Eigenvalues --- 0.36368 0.36648 0.36649 0.36804 0.36807 Eigenvalues --- 0.62899 0.62900 RFO step: Lambda=-6.95839489D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01665975 RMS(Int)= 0.00021701 Iteration 2 RMS(Cart)= 0.00031870 RMS(Int)= 0.00010335 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 -0.00006 0.00000 -0.00018 -0.00018 2.03063 R2 2.02839 0.00002 0.00000 0.00005 0.00005 2.02843 R3 2.48717 -0.00002 0.00000 -0.00003 -0.00003 2.48714 R4 2.03511 0.00008 0.00000 0.00022 0.00022 2.03534 R5 2.85140 0.00025 0.00000 0.00079 0.00079 2.85219 R6 2.04990 0.00032 0.00000 0.00090 0.00090 2.05080 R7 2.05139 -0.00011 0.00000 -0.00032 -0.00032 2.05106 R8 2.93455 -0.00009 0.00000 -0.00032 -0.00032 2.93423 R9 2.04989 0.00030 0.00000 0.00084 0.00084 2.05074 R10 2.05139 -0.00011 0.00000 -0.00032 -0.00032 2.05108 R11 2.85143 0.00016 0.00000 0.00049 0.00049 2.85193 R12 2.03510 0.00007 0.00000 0.00019 0.00019 2.03529 R13 2.48717 -0.00003 0.00000 -0.00005 -0.00005 2.48712 R14 2.03079 -0.00005 0.00000 -0.00014 -0.00014 2.03065 R15 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A1 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 A2 2.12623 0.00003 0.00000 0.00017 0.00017 2.12639 A3 2.12697 -0.00003 0.00000 -0.00021 -0.00021 2.12676 A4 2.08878 -0.00018 0.00000 -0.00051 -0.00074 2.08804 A5 2.17833 0.00043 0.00000 0.00208 0.00185 2.18018 A6 2.01593 -0.00024 0.00000 -0.00094 -0.00117 2.01476 A7 1.91929 0.00043 0.00000 -0.00438 -0.00446 1.91483 A8 1.91941 -0.00144 0.00000 -0.00186 -0.00211 1.91731 A9 1.94339 0.00119 0.00000 0.00565 0.00549 1.94889 A10 1.88000 0.00016 0.00000 -0.00027 -0.00010 1.87989 A11 1.90948 -0.00237 0.00000 -0.02401 -0.02396 1.88552 A12 1.89095 0.00201 0.00000 0.02494 0.02492 1.91587 A13 1.90947 -0.00232 0.00000 -0.02372 -0.02368 1.88579 A14 1.89093 0.00202 0.00000 0.02494 0.02493 1.91586 A15 1.94338 0.00107 0.00000 0.00503 0.00488 1.94826 A16 1.87997 0.00016 0.00000 0.00005 0.00021 1.88018 A17 1.91930 0.00044 0.00000 -0.00451 -0.00460 1.91469 A18 1.91947 -0.00139 0.00000 -0.00168 -0.00192 1.91756 A19 2.01594 -0.00020 0.00000 -0.00076 -0.00102 2.01492 A20 2.17834 0.00035 0.00000 0.00172 0.00146 2.17980 A21 2.08877 -0.00014 0.00000 -0.00030 -0.00056 2.08820 A22 2.12621 0.00002 0.00000 0.00014 0.00014 2.12635 A23 2.12698 -0.00003 0.00000 -0.00019 -0.00019 2.12679 A24 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 D1 3.14159 0.00006 0.00000 -0.00747 -0.00747 3.13412 D2 -0.01910 0.00081 0.00000 0.03414 0.03414 0.01504 D3 0.00336 -0.00002 0.00000 -0.00992 -0.00992 -0.00656 D4 3.12585 0.00073 0.00000 0.03169 0.03170 -3.12564 D5 -2.03774 -0.00108 0.00000 -0.05968 -0.05968 -2.09743 D6 0.02977 -0.00150 0.00000 -0.06382 -0.06379 -0.03403 D7 2.12599 0.00083 0.00000 -0.03014 -0.03015 2.09583 D8 1.08547 -0.00036 0.00000 -0.01962 -0.01963 1.06584 D9 -3.13021 -0.00078 0.00000 -0.02376 -0.02373 3.12924 D10 -1.03399 0.00155 0.00000 0.00992 0.00991 -1.02409 D11 -1.01641 -0.00031 0.00000 -0.01670 -0.01667 -1.03309 D12 1.02861 -0.00025 0.00000 -0.01565 -0.01581 1.01279 D13 -3.14156 0.00001 0.00000 0.00175 0.00175 -3.13982 D14 -3.14158 -0.00002 0.00000 0.00138 0.00138 -3.14020 D15 -1.09656 0.00004 0.00000 0.00242 0.00224 -1.09432 D16 1.01646 0.00030 0.00000 0.01983 0.01980 1.03626 D17 1.09654 -0.00003 0.00000 0.00087 0.00106 1.09760 D18 3.14156 0.00002 0.00000 0.00192 0.00192 -3.13970 D19 -1.02861 0.00029 0.00000 0.01932 0.01948 -1.00913 D20 1.06808 -0.00164 0.00000 -0.02194 -0.02193 1.04615 D21 -2.09160 -0.00088 0.00000 0.02090 0.02091 -2.07069 D22 -1.05135 0.00027 0.00000 0.00773 0.00774 -1.04361 D23 2.07215 0.00104 0.00000 0.05057 0.05058 2.12273 D24 -3.11887 0.00066 0.00000 0.01145 0.01144 -3.10743 D25 0.00463 0.00143 0.00000 0.05430 0.05427 0.05891 D26 0.01908 -0.00091 0.00000 -0.03799 -0.03799 -0.01891 D27 -3.12592 -0.00082 0.00000 -0.03523 -0.03524 3.12203 D28 -3.14131 -0.00012 0.00000 0.00651 0.00652 -3.13479 D29 -0.00312 -0.00003 0.00000 0.00927 0.00927 0.00615 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.047476 0.001800 NO RMS Displacement 0.016673 0.001200 NO Predicted change in Energy=-3.572909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642040 -1.390413 1.499799 2 1 0 -1.877393 -2.113810 1.715889 3 1 0 -3.606851 -1.781555 1.238385 4 6 0 -2.408010 -0.096297 1.551867 5 1 0 -3.198883 0.597640 1.321617 6 6 0 -1.076377 0.527809 1.891395 7 1 0 -1.178938 1.152188 2.773082 8 1 0 -0.352757 -0.248494 2.118925 9 6 0 -0.547352 1.415638 0.732577 10 1 0 -0.446054 0.791816 -0.149608 11 1 0 -1.270134 2.193107 0.506334 12 6 0 0.785313 2.037288 1.071939 13 1 0 1.580746 1.341718 1.280416 14 6 0 1.014289 3.330917 1.151239 15 1 0 0.245057 4.055597 0.956739 16 1 0 1.979338 3.720357 1.414286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074562 0.000000 3 H 1.073401 1.824672 0.000000 4 C 1.316137 2.092562 2.091790 0.000000 5 H 2.072240 3.041998 2.415354 1.077054 0.000000 6 C 2.506835 2.765968 3.487532 1.509316 2.198762 7 H 3.197927 3.503176 4.105717 2.135580 2.548422 8 H 2.632131 2.442613 3.703344 2.137471 3.074423 9 C 3.584727 3.897810 4.454034 2.533621 2.836672 10 H 3.507852 3.737844 4.305741 2.744638 3.127343 11 H 3.963675 4.514568 4.668414 2.762115 2.632542 12 C 4.866102 4.973559 5.822574 3.870378 4.243671 13 H 5.034341 4.908059 6.055392 4.248735 4.837376 14 C 5.981738 6.190776 6.892017 4.859879 5.025002 15 H 6.187832 6.568310 6.999205 4.962980 4.894009 16 H 6.890894 7.000204 7.842671 5.816752 6.047638 6 7 8 9 10 6 C 0.000000 7 H 1.085238 0.000000 8 H 1.085376 1.752829 0.000000 9 C 1.552730 2.152201 2.174664 0.000000 10 H 2.152371 3.034651 2.497437 1.085203 0.000000 11 H 2.174662 2.495992 3.066504 1.085383 1.752992 12 C 2.532968 2.745099 2.759743 1.509176 2.135331 13 H 2.845356 3.143220 2.640134 2.198726 2.540724 14 C 3.574371 3.491056 3.951887 2.506450 3.204970 15 H 3.881374 3.708995 4.498140 2.765419 3.514812 16 H 4.444930 4.291448 4.656927 3.487208 4.111526 11 12 13 14 15 11 H 0.000000 12 C 2.137534 0.000000 13 H 3.074343 1.077030 0.000000 14 C 2.632318 1.316128 2.072311 0.000000 15 H 2.442854 2.092539 3.042034 1.074574 0.000000 16 H 3.703503 2.091799 2.415517 1.073396 1.824683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982725 -0.196635 0.145652 2 1 0 3.025371 -1.267769 0.220058 3 1 0 3.892592 0.331685 0.358282 4 6 0 1.875613 0.432608 -0.186871 5 1 0 1.870959 1.508128 -0.244143 6 6 0 0.555680 -0.237945 -0.480420 7 1 0 0.243315 -0.003697 -1.492989 8 1 0 0.665844 -1.315405 -0.409799 9 6 0 -0.558589 0.240774 0.489220 10 1 0 -0.245837 0.007931 1.501956 11 1 0 -0.670057 1.318014 0.417197 12 6 0 -1.877412 -0.432034 0.196570 13 1 0 -1.876578 -1.506148 0.275773 14 6 0 -2.978315 0.193385 -0.162677 15 1 0 -3.016884 1.262960 -0.258756 16 1 0 -3.886937 -0.336611 -0.376427 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4245214 1.3489495 1.3283102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7746188374 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) = -231.692414734 A.U. after 10 cycles Convg = 0.4118D-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 0.000205912 0.000024476 -0.000278567 2 1 0.000009003 -0.000047150 0.000046099 3 1 -0.000037313 0.000034178 0.000243553 4 6 0.000380042 0.000301726 -0.001473886 5 1 -0.000164195 0.000002211 0.000633576 6 6 -0.000534113 0.001179275 0.001097528 7 1 -0.000007895 0.000020198 0.000821783 8 1 0.000061393 0.000675018 -0.000397861 9 6 0.000582449 -0.001257387 -0.001237657 10 1 -0.000045779 0.000006105 -0.000856529 11 1 -0.000069051 -0.000680295 0.000446925 12 6 -0.000401169 -0.000281162 0.001641260 13 1 0.000138776 0.000011302 -0.000574750 14 6 -0.000152751 -0.000011494 0.000187574 15 1 -0.000015686 0.000043403 -0.000012315 16 1 0.000050377 -0.000020403 -0.000286732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641260 RMS 0.000567925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000988015 RMS 0.000394063 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.53D-04 DEPred=-3.57D-04 R= 7.09D-01 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7570D-01 Trust test= 7.09D-01 RLast= 1.59D-01 DXMaxT set to 4.76D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00563 0.00648 0.01716 0.01887 Eigenvalues --- 0.03160 0.03198 0.03198 0.03247 0.04171 Eigenvalues --- 0.04853 0.05439 0.05440 0.09145 0.09183 Eigenvalues --- 0.12709 0.13934 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21963 0.21996 Eigenvalues --- 0.22001 0.23192 0.27505 0.31460 0.31509 Eigenvalues --- 0.35332 0.35363 0.35425 0.35518 0.36367 Eigenvalues --- 0.36369 0.36648 0.36650 0.36804 0.36807 Eigenvalues --- 0.62899 0.62900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.90969255D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78715 0.21285 Iteration 1 RMS(Cart)= 0.01430585 RMS(Int)= 0.00008327 Iteration 2 RMS(Cart)= 0.00011154 RMS(Int)= 0.00001677 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03063 0.00005 0.00004 0.00005 0.00008 2.03071 R2 2.02843 -0.00004 -0.00001 -0.00007 -0.00008 2.02836 R3 2.48714 -0.00004 0.00001 -0.00006 -0.00006 2.48708 R4 2.03534 -0.00001 -0.00005 0.00004 0.00000 2.03533 R5 2.85219 -0.00029 -0.00017 -0.00047 -0.00064 2.85155 R6 2.05080 0.00068 -0.00019 0.00180 0.00161 2.05241 R7 2.05106 -0.00053 0.00007 -0.00127 -0.00121 2.04986 R8 2.93423 -0.00071 0.00007 -0.00213 -0.00206 2.93217 R9 2.05074 0.00069 -0.00018 0.00180 0.00162 2.05236 R10 2.05108 -0.00053 0.00007 -0.00129 -0.00122 2.04985 R11 2.85193 -0.00023 -0.00011 -0.00041 -0.00052 2.85141 R12 2.03529 -0.00002 -0.00004 0.00003 -0.00001 2.03528 R13 2.48712 -0.00002 0.00001 -0.00004 -0.00003 2.48710 R14 2.03065 0.00004 0.00003 0.00005 0.00008 2.03073 R15 2.02842 -0.00003 0.00000 -0.00007 -0.00007 2.02836 A1 2.03003 0.00000 -0.00001 0.00001 0.00000 2.03003 A2 2.12639 0.00004 -0.00004 0.00026 0.00022 2.12661 A3 2.12676 -0.00004 0.00005 -0.00027 -0.00023 2.12653 A4 2.08804 0.00011 0.00016 0.00014 0.00034 2.08838 A5 2.18018 -0.00023 -0.00039 -0.00020 -0.00056 2.17962 A6 2.01476 0.00012 0.00025 0.00007 0.00036 2.01512 A7 1.91483 0.00012 0.00095 0.00161 0.00257 1.91740 A8 1.91731 0.00067 0.00045 0.00006 0.00055 1.91785 A9 1.94889 -0.00095 -0.00117 -0.00169 -0.00284 1.94605 A10 1.87989 -0.00020 0.00002 -0.00050 -0.00051 1.87938 A11 1.88552 0.00094 0.00510 -0.00052 0.00457 1.89010 A12 1.91587 -0.00056 -0.00530 0.00109 -0.00422 1.91165 A13 1.88579 0.00093 0.00504 -0.00043 0.00461 1.89039 A14 1.91586 -0.00055 -0.00531 0.00098 -0.00433 1.91153 A15 1.94826 -0.00099 -0.00104 -0.00203 -0.00304 1.94522 A16 1.88018 -0.00021 -0.00005 -0.00047 -0.00054 1.87964 A17 1.91469 0.00018 0.00098 0.00201 0.00301 1.91770 A18 1.91756 0.00067 0.00041 -0.00001 0.00043 1.91798 A19 2.01492 0.00010 0.00022 0.00005 0.00030 2.01523 A20 2.17980 -0.00019 -0.00031 -0.00017 -0.00044 2.17935 A21 2.08820 0.00009 0.00012 0.00015 0.00031 2.08852 A22 2.12635 0.00004 -0.00003 0.00022 0.00019 2.12654 A23 2.12679 -0.00003 0.00004 -0.00021 -0.00018 2.12661 A24 2.03004 0.00000 -0.00001 0.00000 -0.00002 2.03002 D1 3.13412 0.00019 0.00159 0.00551 0.00710 3.14122 D2 0.01504 -0.00012 -0.00727 0.00494 -0.00233 0.01271 D3 -0.00656 -0.00006 0.00211 -0.00137 0.00074 -0.00582 D4 -3.12564 -0.00037 -0.00675 -0.00194 -0.00869 -3.13432 D5 -2.09743 0.00008 0.01270 -0.03549 -0.02278 -2.12021 D6 -0.03403 0.00032 0.01358 -0.03510 -0.02152 -0.05555 D7 2.09583 -0.00057 0.00642 -0.03482 -0.02840 2.06744 D8 1.06584 -0.00021 0.00418 -0.03603 -0.03186 1.03398 D9 3.12924 0.00002 0.00505 -0.03564 -0.03060 3.09864 D10 -1.02409 -0.00087 -0.00211 -0.03537 -0.03747 -1.06156 D11 -1.03309 0.00020 0.00355 0.00072 0.00426 -1.02883 D12 1.01279 0.00018 0.00337 0.00045 0.00385 1.01664 D13 -3.13982 -0.00002 -0.00037 -0.00025 -0.00062 -3.14043 D14 -3.14020 0.00001 -0.00029 0.00011 -0.00019 -3.14039 D15 -1.09432 -0.00001 -0.00048 -0.00016 -0.00060 -1.09492 D16 1.03626 -0.00021 -0.00421 -0.00086 -0.00506 1.03119 D17 1.09760 0.00002 -0.00023 0.00041 0.00015 1.09775 D18 -3.13970 0.00000 -0.00041 0.00014 -0.00027 -3.13997 D19 -1.00913 -0.00020 -0.00415 -0.00056 -0.00473 -1.01386 D20 1.04615 0.00084 0.00467 0.02658 0.03125 1.07740 D21 -2.07069 0.00051 -0.00445 0.02527 0.02081 -2.04988 D22 -1.04361 0.00019 -0.00165 0.02709 0.02544 -1.01817 D23 2.12273 -0.00014 -0.01077 0.02577 0.01500 2.13773 D24 -3.10743 -0.00006 -0.00243 0.02645 0.02402 -3.08341 D25 0.05891 -0.00040 -0.01155 0.02514 0.01359 0.07249 D26 -0.01891 0.00017 0.00809 -0.00461 0.00347 -0.01544 D27 3.12203 0.00042 0.00750 0.00260 0.01010 3.13213 D28 -3.13479 -0.00018 -0.00139 -0.00598 -0.00737 3.14103 D29 0.00615 0.00008 -0.00197 0.00124 -0.00074 0.00541 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.044647 0.001800 NO RMS Displacement 0.014320 0.001200 NO Predicted change in Energy=-5.978840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636119 -1.384979 1.489860 2 1 0 -1.866123 -2.106640 1.692561 3 1 0 -3.601825 -1.778373 1.235386 4 6 0 -2.409190 -0.090265 1.555852 5 1 0 -3.206966 0.602005 1.345244 6 6 0 -1.079718 0.536561 1.897320 7 1 0 -1.184469 1.169545 2.773646 8 1 0 -0.357064 -0.236971 2.134128 9 6 0 -0.544399 1.406476 0.729303 10 1 0 -0.440711 0.774030 -0.147503 11 1 0 -1.266395 2.180977 0.493675 12 6 0 0.785747 2.031423 1.071268 13 1 0 1.586568 1.338187 1.266428 14 6 0 1.009277 3.325607 1.156596 15 1 0 0.236235 4.048052 0.968777 16 1 0 1.975105 3.717871 1.412343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074606 0.000000 3 H 1.073361 1.824673 0.000000 4 C 1.316107 2.092697 2.091599 0.000000 5 H 2.072410 3.042244 2.415405 1.077051 0.000000 6 C 2.506137 2.765298 3.486846 1.508976 2.198694 7 H 3.206397 3.516644 4.110969 2.137775 2.540261 8 H 2.631938 2.442929 3.702989 2.137089 3.073786 9 C 3.570149 3.875153 4.443787 2.529993 2.848829 10 H 3.487419 3.703497 4.291827 2.742870 3.148024 11 H 3.947729 4.492289 4.656266 2.755492 2.642752 12 C 4.853472 4.953987 5.813112 3.865748 4.249713 13 H 5.029576 4.895865 6.052547 4.253272 4.850376 14 C 5.965702 6.169643 6.878887 4.849073 5.022978 15 H 6.167639 6.544006 6.982050 4.946575 4.885960 16 H 6.878115 6.982727 7.832123 5.809004 6.047064 6 7 8 9 10 6 C 0.000000 7 H 1.086089 0.000000 8 H 1.084739 1.752675 0.000000 9 C 1.551639 2.155265 2.170149 0.000000 10 H 2.155463 3.040184 2.496989 1.086060 0.000000 11 H 2.170062 2.495591 3.060137 1.084735 1.752816 12 C 2.529216 2.742750 2.753416 1.508903 2.137906 13 H 2.854769 3.158923 2.647967 2.198678 2.535218 14 C 3.562492 3.475051 3.938835 2.505904 3.211493 15 H 3.863224 3.682630 4.480119 2.764898 3.524707 16 H 4.437102 4.281357 4.647661 3.486687 4.115275 11 12 13 14 15 11 H 0.000000 12 C 2.137117 0.000000 13 H 3.073571 1.077022 0.000000 14 C 2.632172 1.316115 2.072479 0.000000 15 H 2.443275 2.092668 3.042263 1.074614 0.000000 16 H 3.703149 2.091652 2.415605 1.073359 1.824675 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 2.973655 -0.203583 0.146480 2 1 0 3.008793 -1.276200 0.201574 3 1 0 3.887306 0.314385 0.367965 4 6 0 1.872734 0.439277 -0.180385 5 1 0 1.877158 1.515415 -0.224498 6 6 0 0.551254 -0.217397 -0.495785 7 1 0 0.233088 0.056192 -1.497538 8 1 0 0.659394 -1.296364 -0.467623 9 6 0 -0.553430 0.219412 0.502441 10 1 0 -0.234992 -0.052941 1.504413 11 1 0 -0.662620 1.298236 0.472997 12 6 0 -1.873931 -0.439070 0.187059 13 1 0 -1.881065 -1.514417 0.246692 14 6 0 -2.970452 0.201387 -0.158796 15 1 0 -3.002795 1.273230 -0.228821 16 1 0 -3.883236 -0.317690 -0.381246 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2666895 1.3544780 1.3350113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9199230724 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) = -231.692494384 A.U. after 10 cycles Convg = 0.3860D-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 0.000020677 -0.000003573 0.000028404 2 1 0.000025840 -0.000000756 -0.000042530 3 1 0.000029124 -0.000016606 -0.000123634 4 6 -0.000051668 0.000172481 -0.000072593 5 1 -0.000041055 -0.000027974 0.000211272 6 6 -0.000374670 0.000305237 0.000549443 7 1 -0.000046979 -0.000111456 -0.000088966 8 1 0.000138529 0.000095204 -0.000015152 9 6 0.000366877 -0.000367394 -0.000574295 10 1 0.000041718 0.000139136 0.000071463 11 1 -0.000147814 -0.000096487 0.000034284 12 6 0.000059826 -0.000129837 0.000099127 13 1 0.000029440 0.000030172 -0.000146894 14 6 0.000005916 -0.000000945 -0.000115456 15 1 -0.000032778 -0.000000197 0.000077837 16 1 -0.000022984 0.000012994 0.000107690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574295 RMS 0.000172948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000282916 RMS 0.000107233 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.96D-05 DEPred=-5.98D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 9.33D-02 DXNew= 8.0003D-01 2.7976D-01 Trust test= 1.33D+00 RLast= 9.33D-02 DXMaxT set to 4.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00273 0.00648 0.01715 0.01974 Eigenvalues --- 0.03190 0.03198 0.03200 0.03493 0.04190 Eigenvalues --- 0.04921 0.05441 0.05442 0.09118 0.09142 Eigenvalues --- 0.12690 0.13326 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.21960 0.22000 Eigenvalues --- 0.22002 0.22954 0.28193 0.31460 0.31532 Eigenvalues --- 0.35332 0.35351 0.35426 0.36365 0.36368 Eigenvalues --- 0.36646 0.36648 0.36793 0.36805 0.37345 Eigenvalues --- 0.62900 0.62904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.02090773D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78104 -0.66003 -0.12100 Iteration 1 RMS(Cart)= 0.02667777 RMS(Int)= 0.00025166 Iteration 2 RMS(Cart)= 0.00037324 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03071 0.00001 0.00004 0.00002 0.00006 2.03077 R2 2.02836 0.00001 -0.00005 0.00008 0.00002 2.02838 R3 2.48708 0.00001 -0.00005 0.00006 0.00002 2.48710 R4 2.03533 -0.00003 0.00002 -0.00014 -0.00012 2.03521 R5 2.85155 -0.00004 -0.00041 0.00005 -0.00035 2.85120 R6 2.05241 -0.00013 0.00137 -0.00131 0.00005 2.05246 R7 2.04986 0.00002 -0.00098 0.00058 -0.00040 2.04946 R8 2.93217 0.00021 -0.00165 0.00221 0.00056 2.93274 R9 2.05236 -0.00013 0.00137 -0.00133 0.00004 2.05239 R10 2.04985 0.00002 -0.00099 0.00059 -0.00040 2.04945 R11 2.85141 0.00000 -0.00034 0.00023 -0.00011 2.85130 R12 2.03528 -0.00002 0.00001 -0.00011 -0.00010 2.03518 R13 2.48710 0.00001 -0.00003 0.00003 0.00001 2.48710 R14 2.03073 0.00001 0.00004 0.00002 0.00006 2.03079 R15 2.02836 0.00001 -0.00005 0.00008 0.00002 2.02838 A1 2.03003 0.00000 0.00000 -0.00003 -0.00004 2.02999 A2 2.12661 -0.00002 0.00019 -0.00032 -0.00014 2.12647 A3 2.12653 0.00003 -0.00020 0.00040 0.00019 2.12672 A4 2.08838 0.00004 0.00017 0.00016 0.00031 2.08868 A5 2.17962 -0.00011 -0.00021 -0.00070 -0.00094 2.17869 A6 2.01512 0.00007 0.00014 0.00046 0.00057 2.01569 A7 1.91740 -0.00004 0.00147 -0.00045 0.00101 1.91841 A8 1.91785 0.00020 0.00017 0.00109 0.00122 1.91908 A9 1.94605 -0.00016 -0.00155 -0.00020 -0.00177 1.94428 A10 1.87938 -0.00003 -0.00041 0.00021 -0.00018 1.87920 A11 1.89010 0.00025 0.00067 0.00212 0.00280 1.89290 A12 1.91165 -0.00021 -0.00028 -0.00275 -0.00304 1.90861 A13 1.89039 0.00023 0.00073 0.00196 0.00270 1.89309 A14 1.91153 -0.00022 -0.00036 -0.00264 -0.00301 1.90853 A15 1.94522 -0.00011 -0.00179 0.00031 -0.00149 1.94373 A16 1.87964 -0.00002 -0.00040 0.00004 -0.00034 1.87931 A17 1.91770 -0.00005 0.00180 -0.00075 0.00103 1.91874 A18 1.91798 0.00018 0.00010 0.00107 0.00114 1.91913 A19 2.01523 0.00007 0.00011 0.00046 0.00054 2.01577 A20 2.17935 -0.00010 -0.00017 -0.00060 -0.00080 2.17856 A21 2.08852 0.00003 0.00018 0.00006 0.00021 2.08873 A22 2.12654 -0.00002 0.00016 -0.00026 -0.00011 2.12643 A23 2.12661 0.00002 -0.00016 0.00034 0.00016 2.12678 A24 2.03002 0.00000 -0.00001 -0.00002 -0.00004 2.02998 D1 3.14122 -0.00005 0.00464 -0.00673 -0.00209 3.13913 D2 0.01271 -0.00003 0.00231 0.00048 0.00279 0.01550 D3 -0.00582 0.00010 -0.00062 0.00443 0.00381 -0.00201 D4 -3.13432 0.00012 -0.00295 0.01164 0.00869 -3.12563 D5 -2.12021 -0.00010 -0.02501 -0.02901 -0.05402 -2.17423 D6 -0.05555 -0.00004 -0.02453 -0.02837 -0.05289 -0.10844 D7 2.06744 -0.00028 -0.02583 -0.03124 -0.05707 2.01037 D8 1.03398 -0.00008 -0.02726 -0.02207 -0.04933 0.98466 D9 3.09864 -0.00002 -0.02677 -0.02143 -0.04819 3.05045 D10 -1.06156 -0.00026 -0.02807 -0.02430 -0.05237 -1.11393 D11 -1.02883 0.00001 0.00131 -0.00046 0.00085 -1.02798 D12 1.01664 -0.00001 0.00109 -0.00076 0.00031 1.01695 D13 -3.14043 0.00000 -0.00027 -0.00100 -0.00127 3.14148 D14 -3.14039 0.00000 0.00002 -0.00117 -0.00115 -3.14153 D15 -1.09492 -0.00002 -0.00020 -0.00147 -0.00169 -1.09661 D16 1.03119 -0.00001 -0.00156 -0.00171 -0.00327 1.02792 D17 1.09775 0.00001 0.00024 -0.00110 -0.00083 1.09691 D18 -3.13997 -0.00001 0.00002 -0.00140 -0.00138 -3.14135 D19 -1.01386 0.00000 -0.00134 -0.00165 -0.00296 -1.01682 D20 1.07740 0.00023 0.02175 0.01767 0.03942 1.11682 D21 -2.04988 0.00024 0.01879 0.02404 0.04283 -2.00705 D22 -1.01817 0.00005 0.02080 0.01551 0.03632 -0.98185 D23 2.13773 0.00006 0.01784 0.02189 0.03973 2.17746 D24 -3.08341 0.00000 0.02014 0.01527 0.03541 -3.04800 D25 0.07249 0.00001 0.01718 0.02164 0.03882 0.11131 D26 -0.01544 0.00006 -0.00188 0.00139 -0.00049 -0.01593 D27 3.13213 -0.00010 0.00363 -0.01080 -0.00718 3.12496 D28 3.14103 0.00008 -0.00497 0.00801 0.00304 -3.13911 D29 0.00541 -0.00009 0.00055 -0.00419 -0.00364 0.00177 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.083953 0.001800 NO RMS Displacement 0.026724 0.001200 NO Predicted change in Energy=-3.343925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627367 -1.374967 1.476195 2 1 0 -1.846985 -2.093203 1.649375 3 1 0 -3.591013 -1.772042 1.219589 4 6 0 -2.413078 -0.080022 1.572933 5 1 0 -3.220187 0.609103 1.389670 6 6 0 -1.084355 0.550797 1.909093 7 1 0 -1.191714 1.202361 2.771410 8 1 0 -0.363777 -0.218205 2.165225 9 6 0 -0.540246 1.391040 0.723156 10 1 0 -0.432881 0.739669 -0.139258 11 1 0 -1.260766 2.160166 0.467253 12 6 0 0.788422 2.021665 1.060148 13 1 0 1.596065 1.332546 1.240948 14 6 0 1.001818 3.316467 1.160734 15 1 0 0.220801 4.034627 0.990083 16 1 0 1.965214 3.713503 1.418329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074639 0.000000 3 H 1.073373 1.824690 0.000000 4 C 1.316115 2.092653 2.091726 0.000000 5 H 2.072548 3.042299 2.415842 1.076989 0.000000 6 C 2.505365 2.764018 3.486307 1.508788 2.198859 7 H 3.222003 3.542468 4.124544 2.138360 2.525047 8 H 2.633762 2.445736 3.704551 2.137648 3.073272 9 C 3.545974 3.834762 4.422524 2.528566 2.870148 10 H 3.449223 3.636490 4.257812 2.743114 3.181783 11 H 3.922082 4.453337 4.632313 2.751144 2.663827 12 C 4.835061 4.921859 5.796299 3.863889 4.262964 13 H 5.022285 4.874132 6.045222 4.263659 4.872553 14 C 5.939701 6.133431 6.854961 4.834000 5.020713 15 H 6.132868 6.500823 6.949821 4.920099 4.871784 16 H 6.854756 6.950114 7.810402 5.795186 6.043716 6 7 8 9 10 6 C 0.000000 7 H 1.086118 0.000000 8 H 1.084528 1.752412 0.000000 9 C 1.551937 2.157627 2.168034 0.000000 10 H 2.157738 3.043337 2.496586 1.086081 0.000000 11 H 2.167969 2.496257 3.056852 1.084523 1.752445 12 C 2.528132 2.742374 2.750595 1.508843 2.138614 13 H 2.870923 3.182919 2.664600 2.198944 2.524499 14 C 3.544162 3.446057 3.920173 2.505335 3.223077 15 H 3.832112 3.631812 4.450760 2.763873 3.543933 16 H 4.420795 4.254746 4.630376 3.486320 4.125607 11 12 13 14 15 11 H 0.000000 12 C 2.137728 0.000000 13 H 3.073279 1.076968 0.000000 14 C 2.633863 1.316119 2.072560 0.000000 15 H 2.445812 2.092635 3.042290 1.074646 0.000000 16 H 3.704639 2.091758 2.415925 1.073371 1.824690 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 2.958654 -0.217042 0.145513 2 1 0 2.979179 -1.291380 0.160527 3 1 0 3.874602 0.279934 0.402777 4 6 0 1.870329 0.452220 -0.170395 5 1 0 1.888265 1.529058 -0.172069 6 6 0 0.544474 -0.175661 -0.522977 7 1 0 0.213921 0.179016 -1.494877 8 1 0 0.649902 -1.253314 -0.584219 9 6 0 -0.545011 0.175840 0.524867 10 1 0 -0.214612 -0.178699 1.496828 11 1 0 -0.650549 1.253491 0.585866 12 6 0 -1.870611 -0.452272 0.171501 13 1 0 -1.889130 -1.529073 0.175626 14 6 0 -2.957889 0.216890 -0.148217 15 1 0 -2.977706 1.291210 -0.165742 16 1 0 -3.873551 -0.280097 -0.406462 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9540148 1.3627993 1.3453350 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 213.0860233591 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) = -231.692531598 A.U. after 11 cycles Convg = 0.3283D-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 0.000048607 -0.000006902 -0.000338669 2 1 -0.000022616 0.000006191 0.000139639 3 1 -0.000021394 -0.000022071 0.000083975 4 6 -0.000077780 0.000033240 -0.000023857 5 1 -0.000007080 -0.000025739 0.000068950 6 6 -0.000031380 -0.000252001 0.000462366 7 1 0.000116329 -0.000018017 -0.000426806 8 1 0.000062471 -0.000198376 0.000131924 9 6 0.000030545 0.000247128 -0.000399814 10 1 -0.000100359 0.000015260 0.000413117 11 1 -0.000058010 0.000203112 -0.000137070 12 6 0.000054472 -0.000017155 -0.000023379 13 1 0.000009386 0.000016818 -0.000060232 14 6 -0.000057685 0.000004507 0.000347970 15 1 0.000027783 -0.000005818 -0.000143026 16 1 0.000026711 0.000019823 -0.000095088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462366 RMS 0.000166031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361167 RMS 0.000112727 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.72D-05 DEPred=-3.34D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.61D-01 DXNew= 8.0003D-01 4.8159D-01 Trust test= 1.11D+00 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00202 0.00230 0.00648 0.01715 0.01927 Eigenvalues --- 0.03190 0.03198 0.03207 0.03718 0.04201 Eigenvalues --- 0.04788 0.05445 0.05451 0.09102 0.09120 Eigenvalues --- 0.12680 0.14412 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.21960 0.22000 Eigenvalues --- 0.22017 0.22613 0.28222 0.31462 0.31540 Eigenvalues --- 0.35332 0.35352 0.35426 0.36365 0.36368 Eigenvalues --- 0.36648 0.36648 0.36802 0.36806 0.38537 Eigenvalues --- 0.62900 0.62909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.18375590D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91339 0.39311 -0.20440 -0.10210 Iteration 1 RMS(Cart)= 0.00459821 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03077 0.00000 0.00000 0.00001 0.00001 2.03079 R2 2.02838 0.00001 -0.00002 0.00004 0.00002 2.02840 R3 2.48710 0.00003 -0.00002 0.00007 0.00004 2.48714 R4 2.03521 -0.00002 0.00003 -0.00010 -0.00007 2.03514 R5 2.85120 0.00009 -0.00009 0.00029 0.00021 2.85140 R6 2.05246 -0.00036 0.00058 -0.00146 -0.00088 2.05158 R7 2.04946 0.00021 -0.00037 0.00083 0.00047 2.04993 R8 2.93274 0.00031 -0.00071 0.00180 0.00108 2.93382 R9 2.05239 -0.00035 0.00058 -0.00143 -0.00085 2.05155 R10 2.04945 0.00021 -0.00037 0.00084 0.00047 2.04992 R11 2.85130 0.00007 -0.00010 0.00027 0.00017 2.85147 R12 2.03518 -0.00001 0.00002 -0.00007 -0.00005 2.03513 R13 2.48710 0.00003 -0.00001 0.00005 0.00004 2.48714 R14 2.03079 0.00000 0.00000 0.00000 0.00001 2.03079 R15 2.02838 0.00001 -0.00002 0.00005 0.00002 2.02840 A1 2.02999 0.00000 0.00001 -0.00002 -0.00001 2.02998 A2 2.12647 -0.00003 0.00010 -0.00031 -0.00021 2.12626 A3 2.12672 0.00004 -0.00011 0.00033 0.00022 2.12694 A4 2.08868 0.00000 0.00000 0.00005 0.00003 2.08872 A5 2.17869 -0.00002 0.00010 -0.00032 -0.00024 2.17845 A6 2.01569 0.00002 -0.00006 0.00028 0.00020 2.01589 A7 1.91841 0.00015 0.00025 0.00049 0.00073 1.91914 A8 1.91908 -0.00006 -0.00015 0.00043 0.00026 1.91934 A9 1.94428 -0.00007 -0.00016 -0.00048 -0.00065 1.94364 A10 1.87920 0.00002 -0.00015 0.00054 0.00040 1.87961 A11 1.89290 -0.00022 -0.00129 -0.00058 -0.00186 1.89104 A12 1.90861 0.00017 0.00151 -0.00039 0.00113 1.90974 A13 1.89309 -0.00024 -0.00124 -0.00074 -0.00198 1.89111 A14 1.90853 0.00016 0.00148 -0.00026 0.00122 1.90975 A15 1.94373 0.00001 -0.00031 0.00005 -0.00027 1.94346 A16 1.87931 0.00003 -0.00011 0.00044 0.00033 1.87964 A17 1.91874 0.00012 0.00036 0.00011 0.00047 1.91921 A18 1.91913 -0.00008 -0.00016 0.00040 0.00022 1.91934 A19 2.01577 0.00001 -0.00006 0.00023 0.00015 2.01592 A20 2.17856 -0.00001 0.00008 -0.00023 -0.00017 2.17839 A21 2.08873 0.00000 0.00002 0.00002 0.00002 2.08874 A22 2.12643 -0.00003 0.00008 -0.00025 -0.00017 2.12625 A23 2.12678 0.00003 -0.00009 0.00027 0.00018 2.12695 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 3.13913 0.00013 0.00159 0.00188 0.00348 -3.14058 D2 0.01550 0.00012 0.00253 0.00116 0.00369 0.01919 D3 -0.00201 -0.00007 -0.00112 -0.00016 -0.00128 -0.00329 D4 -3.12563 -0.00008 -0.00018 -0.00089 -0.00107 -3.12670 D5 -2.17423 -0.00011 -0.00840 -0.00349 -0.01188 -2.18612 D6 -0.10844 -0.00003 -0.00853 -0.00226 -0.01078 -0.11922 D7 2.01037 0.00011 -0.00684 -0.00277 -0.00961 2.00076 D8 0.98466 -0.00012 -0.00750 -0.00418 -0.01168 0.97298 D9 3.05045 -0.00004 -0.00763 -0.00295 -0.01058 3.03987 D10 -1.11393 0.00009 -0.00594 -0.00347 -0.00941 -1.12334 D11 -1.02798 0.00000 -0.00047 -0.00034 -0.00081 -1.02878 D12 1.01695 -0.00001 -0.00046 -0.00038 -0.00085 1.01610 D13 3.14148 0.00001 0.00010 -0.00002 0.00008 3.14156 D14 -3.14153 0.00000 0.00018 -0.00026 -0.00008 3.14157 D15 -1.09661 -0.00001 0.00019 -0.00030 -0.00013 -1.09673 D16 1.02792 0.00000 0.00075 0.00005 0.00080 1.02872 D17 1.09691 0.00000 0.00023 -0.00037 -0.00014 1.09678 D18 -3.14135 -0.00001 0.00023 -0.00041 -0.00018 -3.14153 D19 -1.01682 0.00001 0.00080 -0.00005 0.00075 -1.01607 D20 1.11682 -0.00010 0.00392 0.00262 0.00655 1.12337 D21 -2.00705 -0.00012 0.00480 0.00158 0.00639 -2.00066 D22 -0.98185 0.00011 0.00544 0.00345 0.00889 -0.97296 D23 2.17746 0.00010 0.00632 0.00241 0.00873 2.18619 D24 -3.04800 0.00005 0.00546 0.00260 0.00807 -3.03993 D25 0.11131 0.00004 0.00634 0.00156 0.00790 0.11922 D26 -0.01593 -0.00012 -0.00277 -0.00060 -0.00337 -0.01930 D27 3.12496 0.00009 0.00012 0.00155 0.00167 3.12663 D28 -3.13911 -0.00013 -0.00186 -0.00169 -0.00354 3.14053 D29 0.00177 0.00008 0.00104 0.00047 0.00151 0.00328 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.016052 0.001800 NO RMS Displacement 0.004599 0.001200 NO Predicted change in Energy=-4.257349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.625779 -1.373651 1.471975 2 1 0 -1.844157 -2.091261 1.642175 3 1 0 -3.589533 -1.771449 1.216850 4 6 0 -2.413764 -0.078825 1.575404 5 1 0 -3.222656 0.609726 1.398164 6 6 0 -1.085080 0.552451 1.911354 7 1 0 -1.192836 1.208117 2.769917 8 1 0 -0.365063 -0.216012 2.171688 9 6 0 -0.539899 1.389260 0.722735 10 1 0 -0.432098 0.733661 -0.135848 11 1 0 -1.259877 2.157768 0.462435 12 6 0 0.788783 2.020483 1.058954 13 1 0 1.597642 1.331919 1.236246 14 6 0 1.000733 3.315303 1.162590 15 1 0 0.219119 4.032902 0.992293 16 1 0 1.964417 3.713115 1.417951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073384 1.824698 0.000000 4 C 1.316139 2.092560 2.091881 0.000000 5 H 2.072557 3.042224 2.416084 1.076950 0.000000 6 C 2.505330 2.763669 3.486421 1.508898 2.199062 7 H 3.225446 3.547099 4.127225 2.138632 2.521893 8 H 2.634495 2.446356 3.705173 2.138119 3.073438 9 C 3.542024 3.828900 4.419785 2.528574 2.874207 10 H 3.440654 3.624287 4.251443 2.741444 3.186811 11 H 3.918645 4.448304 4.629815 2.751818 2.669181 12 C 4.832181 4.917210 5.794250 3.863952 4.265788 13 H 5.021252 4.871234 6.044672 4.265749 4.876788 14 C 5.935789 6.128158 6.851899 4.832112 5.021220 15 H 6.128161 6.494984 6.945988 4.917153 4.871209 16 H 6.851861 6.945954 7.808152 5.794141 6.044596 6 7 8 9 10 6 C 0.000000 7 H 1.085651 0.000000 8 H 1.084774 1.752492 0.000000 9 C 1.552510 2.156407 2.169546 0.000000 10 H 2.156446 3.040937 2.496216 1.085631 0.000000 11 H 2.169554 2.496158 3.058933 1.084772 1.752495 12 C 2.528452 2.741194 2.751627 1.508934 2.138694 13 H 2.874081 3.186572 2.668962 2.199105 2.521983 14 C 3.541837 3.440272 3.918400 2.505326 3.225495 15 H 3.828727 3.623944 4.448091 2.763623 3.547080 16 H 4.419578 4.251008 4.629539 3.486434 4.127314 11 12 13 14 15 11 H 0.000000 12 C 2.138151 0.000000 13 H 3.073471 1.076943 0.000000 14 C 2.634475 1.316138 2.072567 0.000000 15 H 2.446284 2.092556 3.042227 1.074649 0.000000 16 H 3.705156 2.091888 2.416119 1.073383 1.824696 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 2.956197 -0.219218 0.146340 2 1 0 2.974813 -1.293685 0.152500 3 1 0 3.873120 0.273984 0.407411 4 6 0 1.870209 0.454328 -0.168600 5 1 0 1.890654 1.531076 -0.164437 6 6 0 0.543713 -0.168868 -0.527503 7 1 0 0.209902 0.200106 -1.492420 8 1 0 0.649122 -1.245737 -0.604810 9 6 0 -0.543776 0.168912 0.527750 10 1 0 -0.210047 -0.200048 1.492679 11 1 0 -0.649241 1.245776 0.605019 12 6 0 -1.870208 -0.454360 0.168593 13 1 0 -1.890617 -1.531101 0.164379 14 6 0 -2.956129 0.219196 -0.146554 15 1 0 -2.974752 1.293667 -0.152616 16 1 0 -3.872995 -0.273982 -0.407864 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042840 1.3639474 1.3467315 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 213.0985918480 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.692535099 A.U. after 9 cycles Convg = 0.7980D-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 -0.000022218 -0.000009981 0.000060617 2 1 0.000012411 -0.000000967 -0.000025742 3 1 0.000013056 -0.000000133 -0.000027279 4 6 -0.000021013 0.000019815 0.000016986 5 1 0.000014466 -0.000004353 -0.000026503 6 6 -0.000072708 -0.000059360 0.000214184 7 1 0.000006522 -0.000015632 -0.000055259 8 1 0.000005191 -0.000004320 -0.000039699 9 6 0.000083888 0.000064767 -0.000188164 10 1 -0.000003501 0.000007471 0.000047557 11 1 -0.000004721 0.000004642 0.000037891 12 6 -0.000000075 -0.000014133 -0.000034073 13 1 -0.000012608 0.000001086 0.000027446 14 6 0.000024628 0.000011468 -0.000064288 15 1 -0.000011545 -0.000000077 0.000028877 16 1 -0.000011773 -0.000000293 0.000027449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214184 RMS 0.000051468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152780 RMS 0.000024466 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.50D-06 DEPred=-4.26D-06 R= 8.22D-01 SS= 1.41D+00 RLast= 3.36D-02 DXNew= 8.0994D-01 1.0079D-01 Trust test= 8.22D-01 RLast= 3.36D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00208 0.00230 0.00648 0.01715 0.01952 Eigenvalues --- 0.03192 0.03198 0.03208 0.04204 0.04457 Eigenvalues --- 0.04855 0.05437 0.05448 0.09054 0.09096 Eigenvalues --- 0.12677 0.14588 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.21942 0.22000 Eigenvalues --- 0.22015 0.22692 0.27929 0.31460 0.31553 Eigenvalues --- 0.35332 0.35356 0.35425 0.36366 0.36368 Eigenvalues --- 0.36645 0.36648 0.36796 0.36806 0.37957 Eigenvalues --- 0.62898 0.62902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.00919785D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01327 0.02355 -0.12141 0.06906 0.01553 Iteration 1 RMS(Cart)= 0.00037825 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R2 2.02840 -0.00001 0.00001 -0.00002 -0.00002 2.02839 R3 2.48714 0.00001 0.00001 0.00001 0.00002 2.48716 R4 2.03514 -0.00001 -0.00001 -0.00002 -0.00003 2.03511 R5 2.85140 0.00000 0.00003 -0.00002 0.00001 2.85141 R6 2.05158 -0.00005 -0.00016 0.00000 -0.00016 2.05143 R7 2.04993 0.00000 0.00010 -0.00010 -0.00001 2.04992 R8 2.93382 0.00015 0.00021 0.00033 0.00054 2.93436 R9 2.05155 -0.00004 -0.00016 0.00004 -0.00012 2.05143 R10 2.04992 0.00000 0.00010 -0.00011 -0.00001 2.04992 R11 2.85147 -0.00001 0.00003 -0.00008 -0.00005 2.85142 R12 2.03513 -0.00001 -0.00001 -0.00001 -0.00002 2.03511 R13 2.48714 0.00001 0.00000 0.00001 0.00002 2.48716 R14 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00001 -0.00002 -0.00001 2.02839 A1 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 A2 2.12626 -0.00001 -0.00003 0.00000 -0.00003 2.12623 A3 2.12694 0.00001 0.00003 0.00001 0.00004 2.12698 A4 2.08872 0.00001 -0.00001 0.00005 0.00004 2.08876 A5 2.17845 -0.00002 -0.00002 -0.00007 -0.00009 2.17836 A6 2.01589 0.00001 0.00001 0.00002 0.00004 2.01593 A7 1.91914 0.00002 -0.00010 0.00037 0.00027 1.91942 A8 1.91934 0.00001 0.00004 -0.00009 -0.00006 1.91928 A9 1.94364 -0.00002 0.00008 -0.00028 -0.00020 1.94344 A10 1.87961 0.00002 0.00004 0.00026 0.00030 1.87991 A11 1.89104 -0.00001 0.00006 -0.00017 -0.00010 1.89094 A12 1.90974 -0.00001 -0.00013 -0.00008 -0.00020 1.90954 A13 1.89111 -0.00002 0.00005 -0.00021 -0.00016 1.89095 A14 1.90975 -0.00002 -0.00012 -0.00009 -0.00020 1.90955 A15 1.94346 0.00001 0.00012 -0.00017 -0.00005 1.94341 A16 1.87964 0.00002 0.00003 0.00025 0.00028 1.87992 A17 1.91921 0.00001 -0.00014 0.00035 0.00021 1.91942 A18 1.91934 0.00000 0.00004 -0.00012 -0.00007 1.91927 A19 2.01592 0.00000 0.00001 -0.00001 0.00000 2.01592 A20 2.17839 -0.00001 -0.00002 -0.00003 -0.00004 2.17835 A21 2.08874 0.00001 -0.00001 0.00004 0.00003 2.08878 A22 2.12625 0.00000 -0.00002 0.00000 -0.00003 2.12623 A23 2.12695 0.00000 0.00003 0.00000 0.00003 2.12698 A24 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 D1 -3.14058 -0.00003 -0.00052 -0.00031 -0.00083 -3.14141 D2 0.01919 -0.00001 -0.00018 -0.00002 -0.00020 0.01899 D3 -0.00329 0.00002 0.00021 -0.00012 0.00010 -0.00319 D4 -3.12670 0.00003 0.00055 0.00018 0.00072 -3.12597 D5 -2.18612 -0.00002 0.00071 -0.00039 0.00032 -2.18579 D6 -0.11922 0.00001 0.00072 0.00010 0.00082 -0.11840 D7 2.00076 -0.00001 0.00064 -0.00024 0.00040 2.00115 D8 0.97298 0.00000 0.00103 -0.00010 0.00093 0.97390 D9 3.03987 0.00003 0.00104 0.00039 0.00143 3.04130 D10 -1.12334 0.00001 0.00096 0.00004 0.00100 -1.12234 D11 -1.02878 0.00001 -0.00008 0.00029 0.00021 -1.02857 D12 1.01610 0.00001 -0.00008 0.00042 0.00035 1.01644 D13 3.14156 0.00000 -0.00002 0.00010 0.00008 -3.14155 D14 3.14157 0.00000 -0.00005 0.00011 0.00006 -3.14155 D15 -1.09673 0.00000 -0.00005 0.00024 0.00020 -1.09654 D16 1.02872 0.00000 0.00001 -0.00008 -0.00007 1.02866 D17 1.09678 -0.00001 -0.00006 -0.00006 -0.00013 1.09665 D18 -3.14153 0.00000 -0.00006 0.00007 0.00001 -3.14152 D19 -1.01607 -0.00001 0.00000 -0.00025 -0.00026 -1.01633 D20 1.12337 -0.00001 -0.00076 -0.00012 -0.00089 1.12248 D21 -2.00066 0.00001 -0.00042 0.00010 -0.00032 -2.00099 D22 -0.97296 0.00000 -0.00082 0.00002 -0.00080 -0.97376 D23 2.18619 0.00002 -0.00048 0.00024 -0.00023 2.18596 D24 -3.03993 -0.00003 -0.00080 -0.00043 -0.00123 -3.04116 D25 0.11922 -0.00001 -0.00046 -0.00020 -0.00066 0.11856 D26 -0.01930 0.00002 0.00023 0.00003 0.00026 -0.01904 D27 3.12663 -0.00003 -0.00055 -0.00013 -0.00068 3.12595 D28 3.14053 0.00004 0.00059 0.00026 0.00085 3.14138 D29 0.00328 -0.00002 -0.00020 0.00010 -0.00010 0.00318 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.600828D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0857 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5525 -DE/DX = 0.0002 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3091 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8258 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8646 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6746 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8158 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5022 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9587 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9701 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3622 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6935 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3485 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.42 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3526 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4207 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3521 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6954 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9624 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9703 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5036 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8127 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6762 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8253 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3088 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.942 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0995 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1882 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1467 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2552 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.831 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6349 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7475 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.1717 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3625 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9449 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.2181 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0021 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0012 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8382 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9415 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8407 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9963 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2165 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3645 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6295 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7465 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2595 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.1753 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.8307 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1059 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1427 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9391 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1877 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.625779 -1.373651 1.471975 2 1 0 -1.844157 -2.091261 1.642175 3 1 0 -3.589533 -1.771449 1.216850 4 6 0 -2.413764 -0.078825 1.575404 5 1 0 -3.222656 0.609726 1.398164 6 6 0 -1.085080 0.552451 1.911354 7 1 0 -1.192836 1.208117 2.769917 8 1 0 -0.365063 -0.216012 2.171688 9 6 0 -0.539899 1.389260 0.722735 10 1 0 -0.432098 0.733661 -0.135848 11 1 0 -1.259877 2.157768 0.462435 12 6 0 0.788783 2.020483 1.058954 13 1 0 1.597642 1.331919 1.236246 14 6 0 1.000733 3.315303 1.162590 15 1 0 0.219119 4.032902 0.992293 16 1 0 1.964417 3.713115 1.417951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073384 1.824698 0.000000 4 C 1.316139 2.092560 2.091881 0.000000 5 H 2.072557 3.042224 2.416084 1.076950 0.000000 6 C 2.505330 2.763669 3.486421 1.508898 2.199062 7 H 3.225446 3.547099 4.127225 2.138632 2.521893 8 H 2.634495 2.446356 3.705173 2.138119 3.073438 9 C 3.542024 3.828900 4.419785 2.528574 2.874207 10 H 3.440654 3.624287 4.251443 2.741444 3.186811 11 H 3.918645 4.448304 4.629815 2.751818 2.669181 12 C 4.832181 4.917210 5.794250 3.863952 4.265788 13 H 5.021252 4.871234 6.044672 4.265749 4.876788 14 C 5.935789 6.128158 6.851899 4.832112 5.021220 15 H 6.128161 6.494984 6.945988 4.917153 4.871209 16 H 6.851861 6.945954 7.808152 5.794141 6.044596 6 7 8 9 10 6 C 0.000000 7 H 1.085651 0.000000 8 H 1.084774 1.752492 0.000000 9 C 1.552510 2.156407 2.169546 0.000000 10 H 2.156446 3.040937 2.496216 1.085631 0.000000 11 H 2.169554 2.496158 3.058933 1.084772 1.752495 12 C 2.528452 2.741194 2.751627 1.508934 2.138694 13 H 2.874081 3.186572 2.668962 2.199105 2.521983 14 C 3.541837 3.440272 3.918400 2.505326 3.225495 15 H 3.828727 3.623944 4.448091 2.763623 3.547080 16 H 4.419578 4.251008 4.629539 3.486434 4.127314 11 12 13 14 15 11 H 0.000000 12 C 2.138151 0.000000 13 H 3.073471 1.076943 0.000000 14 C 2.634475 1.316138 2.072567 0.000000 15 H 2.446284 2.092556 3.042227 1.074649 0.000000 16 H 3.705156 2.091888 2.416119 1.073383 1.824696 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 2.956197 -0.219218 0.146340 2 1 0 2.974813 -1.293685 0.152500 3 1 0 3.873120 0.273984 0.407411 4 6 0 1.870209 0.454328 -0.168600 5 1 0 1.890654 1.531076 -0.164437 6 6 0 0.543713 -0.168868 -0.527503 7 1 0 0.209902 0.200106 -1.492420 8 1 0 0.649122 -1.245737 -0.604810 9 6 0 -0.543776 0.168912 0.527750 10 1 0 -0.210047 -0.200048 1.492679 11 1 0 -0.649241 1.245776 0.605019 12 6 0 -1.870208 -0.454360 0.168593 13 1 0 -1.890617 -1.531101 0.164379 14 6 0 -2.956129 0.219196 -0.146554 15 1 0 -2.974752 1.293667 -0.152616 16 1 0 -3.872995 -0.273982 -0.407864 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042840 1.3639474 1.3467315 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09912 -1.05402 -0.97646 -0.86630 Alpha occ. eigenvalues -- -0.76230 -0.75262 -0.65915 -0.63804 -0.61331 Alpha occ. eigenvalues -- -0.56626 -0.56532 -0.52804 -0.49670 -0.48251 Alpha occ. eigenvalues -- -0.46362 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28201 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33428 0.34208 0.37388 0.37418 Alpha virt. eigenvalues -- 0.37824 0.39229 0.43798 0.51325 0.53016 Alpha virt. eigenvalues -- 0.60382 0.60433 0.85534 0.90358 0.92871 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99995 1.01568 1.01853 Alpha virt. eigenvalues -- 1.09454 1.10521 1.11893 1.12371 1.12465 Alpha virt. eigenvalues -- 1.19320 1.21511 1.27297 1.30303 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36843 1.39492 1.39593 1.42237 Alpha virt. eigenvalues -- 1.43026 1.46176 1.62113 1.66272 1.72138 Alpha virt. eigenvalues -- 1.76267 1.81101 1.98568 2.16373 2.22793 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195552 0.399799 0.396013 0.544563 -0.040990 -0.080077 2 H 0.399799 0.469527 -0.021669 -0.054801 0.002310 -0.001948 3 H 0.396013 -0.021669 0.466155 -0.051145 -0.002117 0.002627 4 C 0.544563 -0.054801 -0.051145 5.268839 0.398245 0.273828 5 H -0.040990 0.002310 -0.002117 0.398245 0.459325 -0.040157 6 C -0.080077 -0.001948 0.002627 0.273828 -0.040157 5.463085 7 H 0.000952 0.000057 -0.000059 -0.045524 -0.000557 0.382667 8 H 0.001783 0.002261 0.000055 -0.049616 0.002211 0.391667 9 C 0.000763 0.000056 -0.000070 -0.082182 -0.000132 0.234473 10 H 0.000918 0.000062 -0.000010 0.000954 0.000208 -0.049135 11 H 0.000182 0.000003 0.000000 -0.000104 0.001401 -0.043503 12 C -0.000055 -0.000001 0.000001 0.004463 -0.000033 -0.082217 13 H 0.000002 0.000000 0.000000 -0.000033 0.000000 -0.000133 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000952 0.001783 0.000763 0.000918 0.000182 -0.000055 2 H 0.000057 0.002261 0.000056 0.000062 0.000003 -0.000001 3 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 4 C -0.045524 -0.049616 -0.082182 0.000954 -0.000104 0.004463 5 H -0.000557 0.002211 -0.000132 0.000208 0.001401 -0.000033 6 C 0.382667 0.391667 0.234473 -0.049135 -0.043503 -0.082217 7 H 0.501054 -0.022597 -0.049144 0.003369 -0.001048 0.000954 8 H -0.022597 0.499261 -0.043503 -0.001048 0.002814 -0.000105 9 C -0.049144 -0.043503 5.463047 0.382667 0.391666 0.273847 10 H 0.003369 -0.001048 0.382667 0.501036 -0.022596 -0.045514 11 H -0.001048 0.002814 0.391666 -0.022596 0.499254 -0.049612 12 C 0.000954 -0.000105 0.273847 -0.045514 -0.049612 5.268860 13 H 0.000209 0.001401 -0.040152 -0.000557 0.002210 0.398244 14 C 0.000919 0.000183 -0.080081 0.000952 0.001783 0.544557 15 H 0.000062 0.000003 -0.001949 0.000057 0.002261 -0.054801 16 H -0.000010 0.000000 0.002627 -0.000059 0.000055 -0.051143 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000033 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000133 0.000763 0.000056 -0.000070 7 H 0.000209 0.000919 0.000062 -0.000010 8 H 0.001401 0.000183 0.000003 0.000000 9 C -0.040152 -0.080081 -0.001949 0.002627 10 H -0.000557 0.000952 0.000057 -0.000059 11 H 0.002210 0.001783 0.002261 0.000055 12 C 0.398244 0.544557 -0.054801 -0.051143 13 H 0.459312 -0.040988 0.002310 -0.002116 14 C -0.040988 5.195555 0.399800 0.396012 15 H 0.002310 0.399800 0.469527 -0.021669 16 H -0.002116 0.396012 -0.021669 0.466155 Mulliken atomic charges: 1 1 C -0.419406 2 H 0.204343 3 H 0.210218 4 C -0.207435 5 H 0.220283 6 C -0.451928 7 H 0.228696 8 H 0.215231 9 C -0.451934 10 H 0.228694 11 H 0.215233 12 C -0.207444 13 H 0.220291 14 C -0.419403 15 H 0.204343 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004846 4 C 0.012849 6 C -0.008001 9 C -0.008007 12 C 0.012846 14 C -0.004842 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8957 YY= -36.1941 ZZ= -42.0938 XY= -0.0388 XZ= 1.6205 YZ= -0.2333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1655 YY= 2.8671 ZZ= -3.0326 XY= -0.0388 XZ= 1.6205 YZ= -0.2333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -0.0002 ZZZ= 0.0010 XYY= -0.0002 XXY= 0.0003 XXZ= -0.0028 XZZ= -0.0012 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1017.9811 YYYY= -93.2232 ZZZZ= -87.8451 XXXY= 3.8701 XXXZ= 36.1517 YYYX= -1.7139 YYYZ= -0.1068 ZZZX= 1.0110 ZZZY= -1.3295 XXYY= -183.1913 XXZZ= -217.8896 YYZZ= -33.4021 XXYZ= 1.2656 YYXZ= 0.6063 ZZXY= -0.2040 N-N= 2.130985918480D+02 E-N=-9.643724320941D+02 KE= 2.312831330010D+02 1|1|UNPC-CHWS-282|FOpt|RHF|3-21G|C6H10|DK2710|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.6257792336,-1.3 736510541,1.4719751842|H,-1.844156547,-2.0912606072,1.6421746753|H,-3. 5895334463,-1.7714486016,1.2168504058|C,-2.4137641338,-0.0788251946,1. 5754037347|H,-3.222655842,0.6097255142,1.3981642206|C,-1.0850799147,0. 5524511246,1.9113544563|H,-1.1928357545,1.2081169222,2.7699166813|H,-0 .3650629981,-0.2160123753,2.1716881418|C,-0.5398987103,1.3892595442,0. 7227352245|H,-0.4320979645,0.7336609698,-0.1358478924|H,-1.2598765024, 2.1577678505,0.4624350486|C,0.7887831708,2.020483184,1.0589536024|H,1. 5976424043,1.3319193301,1.2362455598|C,1.0007325138,3.3153026432,1.162 5901327|H,0.2191187157,4.0329020328,0.9922929216|H,1.9644169325,3.7131 146073,1.4179513829||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692535 1|RMSD=7.980e-009|RMSF=5.147e-005|Dipole=0.0000129,0.0000182,-0.000004 5|Quadrupole=1.0980173,1.2872112,-2.3852284,-0.8905312,1.0603338,0.332 1111|PG=C01 [X(C6H10)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 19:24:17 2012.