Entering Link 1 = C:\G09W\l1.exe PID= 3016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ gau_5_ja2209.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08187 0.20331 -0.79881 H 2.61503 -0.7244 -0.79881 H 1.59719 0.5397 0.09385 C 2.01834 0.95369 -1.92551 H 2.50302 0.61729 -2.81817 C 1.25099 2.28889 -1.92551 H 1.94791 3.1008 -1.92551 H 0.63594 2.34679 -2.79916 C 0.36578 2.37222 -0.66811 H 0.10982 3.39383 -0.47918 H -0.5273 1.80342 -0.82231 C 1.13433 1.80384 0.53932 H 2.06676 2.24007 0.83118 C 0.63374 0.75306 1.23347 H -0.2982 0.31265 0.94637 H 1.17229 0.3625 2.07152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(3,12) 1.418 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 105.8 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -134.2 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -14.2 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -74.2 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 45.8 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 165.8 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 160.1151 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -79.8849 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 40.1151 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 40.1152 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 160.1152 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -79.8848 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -79.8849 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 40.1151 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 160.1151 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 58.9 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -121.1 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -61.1 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 118.9 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 178.9 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -1.1 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081867 0.203307 -0.798809 2 1 0 2.615031 -0.724397 -0.798809 3 1 0 1.597195 0.539703 0.093845 4 6 0 2.018343 0.953688 -1.925512 5 1 0 2.503016 0.617293 -2.818166 6 6 0 1.250986 2.288890 -1.925512 7 1 0 1.947914 3.100796 -1.925510 8 1 0 0.635942 2.346789 -2.799164 9 6 0 0.365779 2.372221 -0.668109 10 1 0 0.109818 3.393833 -0.479182 11 1 0 -0.527299 1.803420 -0.822311 12 6 0 1.134327 1.803841 0.539318 13 1 0 2.066756 2.240069 0.831177 14 6 0 0.633742 0.753064 1.233470 15 1 0 -0.298195 0.312648 0.946369 16 1 0 1.172290 0.362496 2.071517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 3.111726 4.043094 3.280244 2.148263 2.696806 8 H 3.269042 4.165381 3.543878 2.148263 2.545090 9 C 2.768795 3.829525 2.335611 2.514810 3.502899 10 H 3.764384 4.830949 3.269053 3.418866 4.348265 11 H 3.060826 4.032945 2.636247 2.901619 3.817478 12 C 2.291315 3.221034 1.418005 2.753113 3.814958 13 H 2.608731 3.427173 1.911907 3.042441 4.017639 14 C 2.555280 3.199774 1.507484 3.454930 4.464121 15 H 2.953354 3.550774 2.090659 3.744995 4.702267 16 H 3.015202 3.391402 2.030550 4.128142 5.073929 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.357187 2.599119 1.070000 0.000000 11 H 2.148263 3.004482 2.357187 1.070000 1.747303 12 C 2.514810 2.901619 3.418866 1.540000 2.148263 13 H 2.875273 2.890380 3.903587 2.271265 2.622559 14 C 3.566360 4.149464 4.336140 2.511867 3.190821 15 H 3.814865 4.589822 4.363412 2.699859 3.419411 16 H 4.437728 4.906741 5.286646 3.492135 4.101697 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.107057 1.070000 0.000000 14 C 2.584086 1.355200 2.103938 0.000000 15 H 2.324461 2.107479 3.053066 1.070000 0.000000 16 H 3.652274 2.103938 2.421528 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176535 1.468875 -0.017931 2 1 0 -0.125221 2.535950 -0.078075 3 1 0 0.723193 0.895620 0.064336 4 6 0 -1.377159 0.840939 -0.045595 5 1 0 -2.276887 1.414194 -0.127862 6 6 0 -1.451014 -0.694852 0.040967 7 1 0 -1.794213 -0.981197 1.013140 8 1 0 -2.130758 -1.061546 -0.699562 9 6 0 -0.052595 -1.290753 -0.205866 10 1 0 -0.015451 -2.286657 0.183615 11 1 0 0.145890 -1.311264 -1.257095 12 6 0 1.006694 -0.423775 0.499724 13 1 0 0.955085 -0.275006 1.558074 14 6 0 2.004009 0.151389 -0.215200 15 1 0 2.060836 0.006242 -1.273786 16 1 0 2.737128 0.752721 0.280617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4365418 3.4441679 2.3310612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7591980509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.546737270 A.U. after 14 cycles Convg = 0.4204D-08 -V/T = 1.9990 ********************************************************************** 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 -- -11.19894 -11.17589 -11.16553 -11.15970 -11.15076 Alpha occ. eigenvalues -- -11.10391 -1.13576 -1.03687 -0.98245 -0.86378 Alpha occ. eigenvalues -- -0.77774 -0.74783 -0.67283 -0.63331 -0.62005 Alpha occ. eigenvalues -- -0.57443 -0.55544 -0.53328 -0.50491 -0.49512 Alpha occ. eigenvalues -- -0.46831 -0.33526 -0.28371 Alpha virt. eigenvalues -- 0.14727 0.20769 0.27707 0.29181 0.30742 Alpha virt. eigenvalues -- 0.33238 0.33604 0.35205 0.37040 0.39197 Alpha virt. eigenvalues -- 0.40191 0.42327 0.44894 0.50207 0.56218 Alpha virt. eigenvalues -- 0.58843 0.61880 0.86365 0.93297 0.94205 Alpha virt. eigenvalues -- 0.96941 0.99241 1.01459 1.03444 1.04902 Alpha virt. eigenvalues -- 1.07911 1.09881 1.11346 1.13972 1.15860 Alpha virt. eigenvalues -- 1.22062 1.27434 1.29346 1.32322 1.36043 Alpha virt. eigenvalues -- 1.36862 1.38778 1.39837 1.42152 1.43401 Alpha virt. eigenvalues -- 1.45277 1.51878 1.60968 1.69677 1.74222 Alpha virt. eigenvalues -- 1.85511 2.03998 2.12610 2.20066 2.50058 Alpha virt. eigenvalues -- 2.59167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.646657 0.393400 0.447539 0.503259 -0.040081 -0.074363 2 H 0.393400 0.480154 -0.024305 -0.041005 -0.002921 0.002842 3 H 0.447539 -0.024305 0.664200 -0.086369 0.002710 -0.002991 4 C 0.503259 -0.041005 -0.086369 5.318690 0.402788 0.272384 5 H -0.040081 -0.002921 0.002710 0.402788 0.461211 -0.035029 6 C -0.074363 0.002842 -0.002991 0.272384 -0.035029 5.466818 7 H 0.000702 -0.000064 0.000211 -0.047537 0.000144 0.382927 8 H 0.001601 -0.000050 -0.000027 -0.045558 -0.001051 0.389763 9 C -0.002726 0.000214 -0.015335 -0.078890 0.002050 0.236062 10 H -0.000659 0.000001 0.000727 0.003943 -0.000036 -0.042844 11 H 0.001968 -0.000027 0.000329 0.001693 -0.000048 -0.043741 12 C -0.261923 0.002158 -0.116574 0.026367 -0.000505 -0.093960 13 H -0.004802 0.000049 -0.007426 0.000479 -0.000024 0.000438 14 C -0.196110 0.005521 -0.179686 0.011769 -0.000176 0.002534 15 H 0.003400 0.000019 -0.005254 -0.000162 0.000000 0.000130 16 H 0.003367 -0.000024 -0.004503 -0.000043 0.000000 -0.000076 7 8 9 10 11 12 1 C 0.000702 0.001601 -0.002726 -0.000659 0.001968 -0.261923 2 H -0.000064 -0.000050 0.000214 0.000001 -0.000027 0.002158 3 H 0.000211 -0.000027 -0.015335 0.000727 0.000329 -0.116574 4 C -0.047537 -0.045558 -0.078890 0.003943 0.001693 0.026367 5 H 0.000144 -0.001051 0.002050 -0.000036 -0.000048 -0.000505 6 C 0.382927 0.389763 0.236062 -0.042844 -0.043741 -0.093960 7 H 0.509887 -0.025372 -0.045231 -0.001897 0.003068 -0.000167 8 H -0.025372 0.496082 -0.039619 -0.000787 -0.003391 0.004206 9 C -0.045231 -0.039619 5.441374 0.390033 0.393428 0.259737 10 H -0.001897 -0.000787 0.390033 0.473526 -0.019318 -0.042856 11 H 0.003068 -0.003391 0.393428 -0.019318 0.472101 -0.048766 12 C -0.000167 0.004206 0.259737 -0.042856 -0.048766 5.727013 13 H 0.000821 -0.000030 -0.026000 -0.000341 0.001604 0.398485 14 C 0.000015 -0.000121 -0.083705 0.001282 0.001826 0.583592 15 H -0.000001 0.000000 -0.000998 0.000042 0.001905 -0.056619 16 H 0.000002 0.000001 0.002880 -0.000064 0.000084 -0.059216 13 14 15 16 1 C -0.004802 -0.196110 0.003400 0.003367 2 H 0.000049 0.005521 0.000019 -0.000024 3 H -0.007426 -0.179686 -0.005254 -0.004503 4 C 0.000479 0.011769 -0.000162 -0.000043 5 H -0.000024 -0.000176 0.000000 0.000000 6 C 0.000438 0.002534 0.000130 -0.000076 7 H 0.000821 0.000015 -0.000001 0.000002 8 H -0.000030 -0.000121 0.000000 0.000001 9 C -0.026000 -0.083705 -0.000998 0.002880 10 H -0.000341 0.001282 0.000042 -0.000064 11 H 0.001604 0.001826 0.001905 0.000084 12 C 0.398485 0.583592 -0.056619 -0.059216 13 H 0.407133 -0.037105 0.001871 -0.000956 14 C -0.037105 5.570945 0.405714 0.397754 15 H 0.001871 0.405714 0.439854 -0.015249 16 H -0.000956 0.397754 -0.015249 0.450118 Mulliken atomic charges: 1 1 C -0.421227 2 H 0.184039 3 H 0.326754 4 C -0.241807 5 H 0.210968 6 C -0.460894 7 H 0.222494 8 H 0.224352 9 C -0.433272 10 H 0.239248 11 H 0.237284 12 C -0.320971 13 H 0.265805 14 C -0.484047 15 H 0.225349 16 H 0.225926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089566 4 C -0.030839 6 C -0.014048 9 C 0.043260 12 C -0.055166 14 C -0.032772 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0365 Y= -0.8209 Z= 0.2447 Tot= 0.8573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4921 YY= -39.5778 ZZ= -38.7278 XY= 2.5087 XZ= 0.1982 YZ= 0.2198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2262 YY= -0.3119 ZZ= 0.5381 XY= 2.5087 XZ= 0.1982 YZ= 0.2198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3037 YYY= -1.8078 ZZZ= 0.8047 XYY= -1.6640 XXY= 6.0820 XXZ= -1.2121 XZZ= 3.1236 YZZ= -3.8909 YYZ= 0.0020 XYZ= 1.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.6196 YYYY= -277.0854 ZZZZ= -74.1721 XXXY= 13.1882 XXXZ= 1.7035 YYYX= 2.8388 YYYZ= -2.1696 ZZZX= -1.3558 ZZZY= 1.2132 XXYY= -122.3806 XXZZ= -84.5602 YYZZ= -64.8759 XXYZ= 2.3476 YYXZ= 1.4001 ZZXY= 3.6032 N-N= 2.327591980509D+02 E-N=-1.004028525816D+03 KE= 2.317682444287D+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 0.039624974 -0.012978872 -0.088872379 2 1 0.005559803 -0.006166152 -0.004391526 3 1 0.054837941 -0.066874579 -0.072427344 4 6 -0.004528212 -0.020626689 0.038528004 5 1 -0.000055444 0.004444725 -0.006675590 6 6 0.007608097 -0.022201367 0.004628976 7 1 0.006744365 0.009457132 -0.002848944 8 1 -0.003896471 0.004010649 -0.009672716 9 6 0.026879003 -0.009743681 0.008917996 10 1 -0.004214056 0.009171854 0.004055050 11 1 -0.007046781 -0.004983358 0.001668592 12 6 -0.090362476 0.038878093 0.078065352 13 1 0.001733397 0.002253413 -0.002919852 14 6 -0.033437853 0.084949164 0.051208303 15 1 0.001363985 -0.004682554 -0.000346877 16 1 -0.000810271 -0.004907778 0.001082957 ------------------------------------------------------------------- Cartesian Forces: Max 0.090362476 RMS 0.033282821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.218326521 RMS 0.055899610 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00607 0.01215 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02731 0.04356 Eigenvalues --- 0.04629 0.05410 0.05778 0.08669 0.08687 Eigenvalues --- 0.12376 0.12470 0.14047 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16343 0.21983 Eigenvalues --- 0.21993 0.22000 0.28225 0.28519 0.28519 Eigenvalues --- 0.36978 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53863 0.53930 RFO step: Lambda=-3.82541311D-01 EMin= 2.36824105D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.15880173 RMS(Int)= 0.01138665 Iteration 2 RMS(Cart)= 0.03561600 RMS(Int)= 0.00351949 Iteration 3 RMS(Cart)= 0.00206152 RMS(Int)= 0.00338871 Iteration 4 RMS(Cart)= 0.00001440 RMS(Int)= 0.00338871 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00338871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00812 0.00000 0.00440 0.00440 2.02641 R2 2.02201 0.02500 0.00000 0.01274 0.01730 2.03931 R3 2.56096 -0.13256 0.00000 -0.05864 -0.05872 2.50224 R4 2.67964 0.19022 0.00000 0.14803 0.15309 2.83273 R5 2.02201 0.00415 0.00000 0.00225 0.00225 2.02426 R6 2.91018 -0.04180 0.00000 -0.02436 -0.02892 2.88125 R7 2.02201 0.01157 0.00000 0.00628 0.00628 2.02828 R8 2.02201 0.01035 0.00000 0.00562 0.00562 2.02762 R9 2.91018 0.08894 0.00000 0.05521 0.05155 2.96173 R10 2.02201 0.01048 0.00000 0.00569 0.00569 2.02769 R11 2.02201 0.00829 0.00000 0.00450 0.00450 2.02650 R12 2.91018 0.04273 0.00000 0.02587 0.02605 2.93623 R13 2.02201 0.00163 0.00000 0.00089 0.00089 2.02289 R14 2.56096 -0.01968 0.00000 -0.00874 -0.00874 2.55222 R15 2.02201 0.00083 0.00000 0.00045 0.00045 2.02246 R16 2.02201 0.00223 0.00000 0.00121 0.00121 2.02322 A1 2.09241 0.06551 0.00000 0.04868 0.04997 2.14238 A2 2.09836 0.05601 0.00000 0.04150 0.04279 2.14115 A3 2.09241 -0.12152 0.00000 -0.09018 -0.09332 1.99910 A4 2.09241 0.05077 0.00000 0.03313 0.03875 2.13117 A5 2.09836 -0.08767 0.00000 -0.05579 -0.06722 2.03113 A6 2.09241 0.03690 0.00000 0.02266 0.02829 2.12071 A7 1.91063 -0.05508 0.00000 -0.04027 -0.03713 1.87350 A8 1.91063 -0.01132 0.00000 -0.00627 -0.00015 1.91048 A9 1.91063 0.11230 0.00000 0.08198 0.06642 1.97705 A10 1.91063 0.01266 0.00000 0.00522 0.00278 1.91341 A11 1.91063 -0.00224 0.00000 0.00141 0.00591 1.91654 A12 1.91063 -0.05632 0.00000 -0.04208 -0.03799 1.87265 A13 1.91063 -0.09092 0.00000 -0.06584 -0.06311 1.84752 A14 1.91063 -0.02263 0.00000 -0.00934 -0.00669 1.90394 A15 1.91063 0.21833 0.00000 0.15227 0.14386 2.05450 A16 1.91063 0.02815 0.00000 0.01281 0.00972 1.92036 A17 1.91063 -0.04426 0.00000 -0.02821 -0.02334 1.88729 A18 1.91063 -0.08867 0.00000 -0.06169 -0.06168 1.84895 A19 2.09241 -0.01032 0.00000 -0.00728 -0.00754 2.08488 A20 2.09836 0.01348 0.00000 0.00916 0.00890 2.10726 A21 2.09241 -0.00316 0.00000 -0.00188 -0.00214 2.09028 A22 2.09836 0.00119 0.00000 0.00090 0.00089 2.09925 A23 2.09241 0.00354 0.00000 0.00267 0.00267 2.09508 A24 2.09241 -0.00473 0.00000 -0.00357 -0.00357 2.08884 D1 0.00000 -0.00919 0.00000 -0.00943 -0.00952 -0.00952 D2 -3.14159 0.01004 0.00000 0.01028 0.01041 -3.13118 D3 3.14159 -0.04445 0.00000 -0.04423 -0.04444 3.09715 D4 0.00000 -0.02522 0.00000 -0.02452 -0.02451 -0.02451 D5 1.84656 -0.01780 0.00000 -0.02211 -0.02438 1.82218 D6 -2.34223 -0.04296 0.00000 -0.04421 -0.04317 -2.38540 D7 -0.24784 -0.05010 0.00000 -0.04938 -0.04863 -0.29647 D8 -1.29503 0.00143 0.00000 -0.00240 -0.00458 -1.29961 D9 0.79936 -0.02373 0.00000 -0.02450 -0.02337 0.77600 D10 2.89376 -0.03087 0.00000 -0.02967 -0.02883 2.86493 D11 2.79454 -0.00308 0.00000 -0.00512 -0.00733 2.78721 D12 -1.39425 -0.03814 0.00000 -0.03546 -0.03594 -1.43019 D13 0.70014 -0.02690 0.00000 -0.02349 -0.02436 0.67578 D14 0.70014 -0.00302 0.00000 -0.00687 -0.00721 0.69294 D15 2.79454 -0.03808 0.00000 -0.03721 -0.03581 2.75872 D16 -1.39425 -0.02684 0.00000 -0.02524 -0.02423 -1.41849 D17 -1.39425 0.01734 0.00000 0.01165 0.00872 -1.38554 D18 0.70014 -0.01772 0.00000 -0.01870 -0.01989 0.68025 D19 2.79454 -0.00648 0.00000 -0.00673 -0.00831 2.78623 D20 1.02800 -0.03262 0.00000 -0.03146 -0.02980 0.99820 D21 -2.11359 -0.07351 0.00000 -0.07387 -0.07216 -2.18575 D22 -1.06640 -0.02786 0.00000 -0.02679 -0.02609 -1.09249 D23 2.07520 -0.06874 0.00000 -0.06921 -0.06845 2.00675 D24 3.12239 0.01907 0.00000 0.01257 0.01013 3.13252 D25 -0.01920 -0.02182 0.00000 -0.02984 -0.03223 -0.05143 D26 0.00000 0.02378 0.00000 0.02455 0.02459 0.02459 D27 3.14159 0.01865 0.00000 0.01941 0.01945 -3.12214 D28 3.14159 -0.01710 0.00000 -0.01786 -0.01790 3.12369 D29 0.00000 -0.02224 0.00000 -0.02300 -0.02304 -0.02304 Item Value Threshold Converged? Maximum Force 0.218327 0.000450 NO RMS Force 0.055900 0.000300 NO Maximum Displacement 0.508812 0.001800 NO RMS Displacement 0.187902 0.001200 NO Predicted change in Energy=-1.453592D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241711 0.238529 -0.978860 2 1 0 2.796692 -0.678734 -0.956122 3 1 0 1.812035 0.682965 -0.094308 4 6 0 2.063722 0.939136 -2.088268 5 1 0 2.474085 0.630681 -3.028431 6 6 0 1.262509 2.229314 -1.953402 7 1 0 1.959649 3.044468 -1.992621 8 1 0 0.570408 2.307319 -2.769601 9 6 0 0.430035 2.305684 -0.627688 10 1 0 0.219160 3.346406 -0.473490 11 1 0 -0.484584 1.760710 -0.756036 12 6 0 1.081311 1.747111 0.667721 13 1 0 2.021214 2.140354 0.996119 14 6 0 0.452154 0.808263 1.407165 15 1 0 -0.495628 0.421336 1.095063 16 1 0 0.903038 0.444118 2.307372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072330 0.000000 3 H 1.079156 1.888517 0.000000 4 C 1.324129 2.106301 2.026043 0.000000 5 H 2.099649 2.472470 3.008343 1.071190 0.000000 6 C 2.423179 3.435845 2.479800 1.524694 2.275793 7 H 2.996759 3.954390 3.033493 2.110071 2.676549 8 H 3.206228 4.142651 3.367099 2.136849 2.549921 9 C 2.771032 3.823046 2.197188 2.582572 3.570342 10 H 3.742327 4.803993 3.126491 3.435821 4.357474 11 H 3.130395 4.093616 2.621808 2.990601 3.898009 12 C 2.516659 3.385870 1.499017 3.035363 4.104604 13 H 2.750654 3.515660 1.832149 3.310314 4.322176 14 C 3.036482 3.645976 2.029629 3.851277 4.877935 15 H 3.439128 4.031983 2.609283 4.117279 5.085885 16 H 3.554382 3.936637 2.579029 4.573170 5.565411 6 7 8 9 10 6 C 0.000000 7 H 1.073321 0.000000 8 H 1.072972 1.754160 0.000000 9 C 1.567278 2.179119 2.146508 0.000000 10 H 2.127583 2.329856 2.544642 1.073009 0.000000 11 H 2.169242 3.025137 2.337998 1.072380 1.757703 12 C 2.671261 3.087399 3.519948 1.553785 2.145556 13 H 3.046838 3.123104 4.038980 2.279459 2.619486 14 C 3.737575 4.339551 4.439203 2.526537 3.167542 15 H 3.956383 4.737405 4.430462 2.715786 3.395190 16 H 4.633610 5.134996 5.418286 3.507669 4.077273 11 12 13 14 15 11 H 0.000000 12 C 2.116434 0.000000 13 H 3.081104 1.070469 0.000000 14 C 2.542454 1.350575 2.098899 0.000000 15 H 2.284866 2.104053 3.049477 1.070239 0.000000 16 H 3.611562 2.101911 2.418040 1.070641 1.851076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647001 1.433038 0.021705 2 1 0 -0.765005 2.496929 -0.042345 3 1 0 0.302926 0.962087 0.222755 4 6 0 -1.663095 0.592509 -0.098216 5 1 0 -2.666541 0.931485 -0.258344 6 6 0 -1.334096 -0.890669 0.030763 7 1 0 -1.667658 -1.209301 0.999901 8 1 0 -1.856185 -1.440038 -0.728768 9 6 0 0.192803 -1.203039 -0.134650 10 1 0 0.346690 -2.162577 0.320272 11 1 0 0.430054 -1.249615 -1.179419 12 6 0 1.206434 -0.204054 0.488913 13 1 0 1.156391 0.011722 1.536214 14 6 0 2.177238 0.355279 -0.265234 15 1 0 2.244885 0.132411 -1.309822 16 1 0 2.880743 1.028508 0.179868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7382237 2.8874190 2.1024747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3922162721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.624567327 A.U. after 13 cycles Convg = 0.5690D-08 -V/T = 2.0007 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 0.017151175 -0.000029420 -0.029811859 2 1 0.000560864 -0.001388018 0.003143769 3 1 0.033354274 -0.051393197 -0.035383878 4 6 -0.005561606 -0.008354010 0.023921306 5 1 -0.003024640 0.003608108 -0.005142563 6 6 0.006944603 -0.013006801 0.005467462 7 1 0.001443985 0.010944748 -0.002258117 8 1 -0.003709679 0.005493664 -0.006950521 9 6 0.018228540 -0.005434717 0.008555695 10 1 -0.006822442 0.006986478 0.003771286 11 1 -0.007191468 -0.000793095 -0.002917222 12 6 -0.059363479 0.008914796 0.037351107 13 1 0.001820391 0.005365254 0.000409551 14 6 0.009421937 0.046394066 -0.003544789 15 1 -0.000458482 -0.004550421 0.001251340 16 1 -0.002793973 -0.002757435 0.002137433 ------------------------------------------------------------------- Cartesian Forces: Max 0.059363479 RMS 0.017866073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.087130853 RMS 0.013001226 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.78D-02 DEPred=-1.45D-01 R= 5.35D-01 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0212D+00 Trust test= 5.35D-01 RLast= 3.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.518 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.74254. Iteration 1 RMS(Cart)= 0.18788965 RMS(Int)= 0.02405101 Iteration 2 RMS(Cart)= 0.06996576 RMS(Int)= 0.01397780 Iteration 3 RMS(Cart)= 0.00721054 RMS(Int)= 0.01339599 Iteration 4 RMS(Cart)= 0.00042957 RMS(Int)= 0.01339555 Iteration 5 RMS(Cart)= 0.00005612 RMS(Int)= 0.01339554 Iteration 6 RMS(Cart)= 0.00000770 RMS(Int)= 0.01339554 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.01339554 Iteration 8 RMS(Cart)= 0.00000015 RMS(Int)= 0.01339554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 0.00154 0.00767 0.00000 0.00767 2.03408 R2 2.03931 0.01524 0.03015 0.00000 0.05272 2.09203 R3 2.50224 -0.01851 -0.10231 0.00000 -0.09383 2.40841 R4 2.83273 0.08713 0.26676 0.00000 0.29055 3.12328 R5 2.02426 0.00232 0.00392 0.00000 0.00392 2.02818 R6 2.88125 -0.00372 -0.05040 0.00000 -0.06822 2.81303 R7 2.02828 0.00933 0.01094 0.00000 0.01094 2.03922 R8 2.02762 0.00808 0.00979 0.00000 0.00979 2.03741 R9 2.96173 0.00441 0.08982 0.00000 0.06778 3.02951 R10 2.02769 0.00866 0.00991 0.00000 0.00991 2.03760 R11 2.02650 0.00689 0.00784 0.00000 0.00784 2.03434 R12 2.93623 -0.00626 0.04539 0.00000 0.03697 2.97320 R13 2.02289 0.00369 0.00154 0.00000 0.00154 2.02444 R14 2.55222 -0.03013 -0.01523 0.00000 -0.01523 2.53699 R15 2.02246 0.00169 0.00079 0.00000 0.00079 2.02325 R16 2.02322 0.00156 0.00211 0.00000 0.00211 2.02533 A1 2.14238 0.00212 0.08707 0.00000 0.08449 2.22688 A2 2.14115 0.00840 0.07457 0.00000 0.07200 2.21315 A3 1.99910 -0.01050 -0.16261 0.00000 -0.15976 1.83934 A4 2.13117 0.00433 0.06753 0.00000 0.08306 2.21423 A5 2.03113 0.00403 -0.11714 0.00000 -0.14844 1.88269 A6 2.12071 -0.00843 0.04930 0.00000 0.06420 2.18490 A7 1.87350 -0.00375 -0.06470 0.00000 -0.04941 1.82409 A8 1.91048 0.00055 -0.00027 0.00000 0.02015 1.93063 A9 1.97705 0.01243 0.11574 0.00000 0.05569 2.03274 A10 1.91341 -0.00117 0.00484 0.00000 -0.00328 1.91013 A11 1.91654 -0.00215 0.01030 0.00000 0.02354 1.94009 A12 1.87265 -0.00610 -0.06619 0.00000 -0.04656 1.82609 A13 1.84752 -0.00790 -0.10998 0.00000 -0.09610 1.75142 A14 1.90394 -0.00039 -0.01166 0.00000 0.00166 1.90561 A15 2.05450 0.01877 0.25069 0.00000 0.20442 2.25892 A16 1.92036 -0.00010 0.01694 0.00000 0.00472 1.92508 A17 1.88729 -0.00407 -0.04067 0.00000 -0.02114 1.86615 A18 1.84895 -0.00680 -0.10748 0.00000 -0.10071 1.74824 A19 2.08488 -0.00748 -0.01314 0.00000 -0.01433 2.07055 A20 2.10726 0.00886 0.01551 0.00000 0.01430 2.12156 A21 2.09028 -0.00182 -0.00373 0.00000 -0.00497 2.08531 A22 2.09925 0.00220 0.00156 0.00000 0.00154 2.10079 A23 2.09508 0.00311 0.00465 0.00000 0.00463 2.09972 A24 2.08884 -0.00532 -0.00623 0.00000 -0.00625 2.08259 D1 -0.00952 -0.00147 -0.01659 0.00000 -0.01639 -0.02591 D2 -3.13118 0.00213 0.01814 0.00000 0.01772 -3.11346 D3 3.09715 -0.00074 -0.07744 0.00000 -0.06992 3.02723 D4 -0.02451 0.00286 -0.04270 0.00000 -0.03581 -0.06032 D5 1.82218 -0.00324 -0.04249 0.00000 -0.04636 1.77581 D6 -2.38540 -0.00649 -0.07522 0.00000 -0.06783 -2.45323 D7 -0.29647 -0.00574 -0.08474 0.00000 -0.07536 -0.37183 D8 -1.29961 0.00018 -0.00798 0.00000 -0.01326 -1.31288 D9 0.77600 -0.00307 -0.04071 0.00000 -0.03473 0.74126 D10 2.86493 -0.00232 -0.05023 0.00000 -0.04226 2.82267 D11 2.78721 -0.00144 -0.01277 0.00000 -0.02126 2.76594 D12 -1.43019 -0.00608 -0.06263 0.00000 -0.06408 -1.49427 D13 0.67578 -0.00209 -0.04245 0.00000 -0.04302 0.63276 D14 0.69294 -0.00340 -0.01256 0.00000 -0.01318 0.67976 D15 2.75872 -0.00804 -0.06241 0.00000 -0.05599 2.70273 D16 -1.41849 -0.00405 -0.04223 0.00000 -0.03494 -1.45342 D17 -1.38554 0.00277 0.01519 0.00000 0.00533 -1.38021 D18 0.68025 -0.00187 -0.03466 0.00000 -0.03749 0.64276 D19 2.78623 0.00212 -0.01448 0.00000 -0.01643 2.76980 D20 0.99820 -0.00403 -0.05193 0.00000 -0.04633 0.95187 D21 -2.18575 -0.01623 -0.12574 0.00000 -0.11985 -2.30560 D22 -1.09249 -0.00312 -0.04546 0.00000 -0.04225 -1.13474 D23 2.00675 -0.01532 -0.11928 0.00000 -0.11578 1.89097 D24 3.13252 0.00257 0.01765 0.00000 0.00841 3.14093 D25 -0.05143 -0.00963 -0.05616 0.00000 -0.06511 -0.11654 D26 0.02459 0.00828 0.04285 0.00000 0.04300 0.06759 D27 -3.12214 0.00656 0.03389 0.00000 0.03405 -3.08810 D28 3.12369 -0.00409 -0.03119 0.00000 -0.03135 3.09234 D29 -0.02304 -0.00581 -0.04015 0.00000 -0.04030 -0.06335 Item Value Threshold Converged? Maximum Force 0.087131 0.000450 NO RMS Force 0.013001 0.000300 NO Maximum Displacement 0.655688 0.001800 NO RMS Displacement 0.242310 0.001200 NO Predicted change in Energy=-1.180277D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387694 0.362762 -1.186025 2 1 0 2.982544 -0.523750 -1.048675 3 1 0 1.979137 1.029940 -0.402747 4 6 0 2.097934 0.923874 -2.293041 5 1 0 2.416281 0.619725 -3.271839 6 6 0 1.290329 2.137650 -1.992320 7 1 0 1.986711 2.956391 -2.088175 8 1 0 0.497571 2.254481 -2.713636 9 6 0 0.551476 2.169927 -0.569950 10 1 0 0.403323 3.231494 -0.452678 11 1 0 -0.396948 1.667350 -0.652514 12 6 0 1.037587 1.618911 0.821277 13 1 0 1.985975 1.943665 1.199095 14 6 0 0.241207 0.864655 1.595373 15 1 0 -0.728230 0.569903 1.249516 16 1 0 0.574920 0.540681 2.560950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076390 0.000000 3 H 1.107054 1.959081 0.000000 4 C 1.274478 2.103948 1.896991 0.000000 5 H 2.101778 2.563328 2.931051 1.073265 0.000000 6 C 2.237085 3.291976 2.056264 1.488594 2.282331 7 H 2.775171 3.766115 2.559675 2.045841 2.654355 8 H 3.079734 4.082371 3.005786 2.123340 2.581756 9 C 2.648978 3.659940 1.834596 2.629301 3.630541 10 H 3.564427 4.594501 2.707863 3.403491 4.338318 11 H 3.121028 4.047076 2.472743 3.077097 3.984049 12 C 2.725795 3.445369 1.652767 3.362498 4.433144 13 H 2.889538 3.483354 1.844136 3.639715 4.682652 14 C 3.549010 4.053836 2.653338 4.309374 5.336730 15 H 3.960271 4.499733 3.204909 4.545570 5.507548 16 H 4.166248 4.467556 3.315826 5.101729 6.117049 6 7 8 9 10 6 C 0.000000 7 H 1.079108 0.000000 8 H 1.078152 1.761084 0.000000 9 C 1.603147 2.232360 2.146030 0.000000 10 H 2.086569 2.292956 2.464826 1.078251 0.000000 11 H 2.205259 3.066689 2.322308 1.076527 1.768308 12 C 2.872159 3.339850 3.631966 1.573351 2.150738 13 H 3.272107 3.439732 4.197787 2.288777 2.625194 14 C 3.948761 4.581557 4.534853 2.547278 3.134121 15 H 4.128184 4.920000 4.477383 2.740106 3.355881 16 H 4.877949 5.426156 5.546562 3.529522 4.043745 11 12 13 14 15 11 H 0.000000 12 C 2.057254 0.000000 13 H 3.030368 1.071285 0.000000 14 C 2.470740 1.342515 2.089381 0.000000 15 H 2.220778 2.098074 3.042478 1.070655 0.000000 16 H 3.541223 2.098357 2.411242 1.071757 1.849030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981432 1.299448 0.054137 2 1 0 -1.079102 2.370596 0.012699 3 1 0 -0.109815 0.713864 0.404769 4 6 0 -1.890157 0.439883 -0.190121 5 1 0 -2.910494 0.639546 -0.456471 6 6 0 -1.310613 -0.913173 0.031868 7 1 0 -1.686653 -1.213270 0.997793 8 1 0 -1.659388 -1.603469 -0.719303 9 6 0 0.287591 -1.024361 -0.026953 10 1 0 0.439070 -1.934803 0.530521 11 1 0 0.595529 -1.157194 -1.049910 12 6 0 1.379014 -0.001579 0.461050 13 1 0 1.344545 0.340872 1.475541 14 6 0 2.416253 0.344101 -0.318043 15 1 0 2.487988 -0.026881 -1.319806 16 1 0 3.174385 1.004833 0.052542 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7401630 2.3553010 1.8958276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4346448234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600815323 A.U. after 14 cycles Convg = 0.2867D-08 -V/T = 2.0004 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 0.033291433 -0.026046625 0.049831309 2 1 -0.002515941 0.003975228 0.005467958 3 1 0.045001171 -0.075492334 -0.011173881 4 6 -0.013360694 0.005063629 -0.027444240 5 1 -0.006592891 0.003135384 -0.001619264 6 6 -0.009921780 0.016865850 -0.013983524 7 1 -0.006792271 0.013947519 0.002907220 8 1 -0.003202929 0.007633605 -0.002845954 9 6 -0.012054651 0.014909703 0.007295077 10 1 -0.010578457 0.003895365 0.007147203 11 1 -0.006128184 0.004386239 -0.012618548 12 6 -0.028265117 0.007410213 0.015409542 13 1 0.002520431 0.002708920 0.001550680 14 6 0.023561113 0.022105760 -0.023246315 15 1 -0.001710287 -0.004168063 0.002161494 16 1 -0.003250946 -0.000330395 0.001161243 ------------------------------------------------------------------- Cartesian Forces: Max 0.075492334 RMS 0.019165942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.137556350 RMS 0.032317601 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00255 0.00393 0.01248 0.01300 Eigenvalues --- 0.02524 0.02681 0.02682 0.02695 0.02819 Eigenvalues --- 0.03844 0.05095 0.05496 0.09674 0.10923 Eigenvalues --- 0.11658 0.13124 0.14222 0.15928 0.15969 Eigenvalues --- 0.15999 0.16000 0.16000 0.17278 0.22014 Eigenvalues --- 0.22105 0.27544 0.27980 0.28515 0.36115 Eigenvalues --- 0.37183 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.41562 Eigenvalues --- 0.53739 0.81125 RFO step: Lambda=-5.06035455D-02 EMin= 2.36819622D-03 Quartic linear search produced a step of -0.70553. Iteration 1 RMS(Cart)= 0.13625029 RMS(Int)= 0.02277916 Iteration 2 RMS(Cart)= 0.07119902 RMS(Int)= 0.00608203 Iteration 3 RMS(Cart)= 0.00587574 RMS(Int)= 0.00503194 Iteration 4 RMS(Cart)= 0.00010348 RMS(Int)= 0.00503183 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00503183 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00503183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03408 -0.00397 -0.00541 0.00190 -0.00352 2.03057 R2 2.09203 -0.01788 -0.03719 0.02566 -0.00515 2.08688 R3 2.40841 0.11811 0.06620 0.00399 0.06932 2.47773 R4 3.12328 0.05494 -0.20499 0.43470 0.23711 3.36039 R5 2.02818 -0.00137 -0.00277 0.00411 0.00134 2.02952 R6 2.81303 0.05895 0.04813 0.02354 0.06484 2.87788 R7 2.03922 0.00594 -0.00772 0.02203 0.01432 2.05353 R8 2.03741 0.00509 -0.00691 0.01909 0.01219 2.04960 R9 3.02951 -0.03435 -0.04782 -0.00300 -0.05634 2.97317 R10 2.03760 0.00607 -0.00699 0.02071 0.01372 2.05132 R11 2.03434 0.00432 -0.00553 0.01618 0.01065 2.04499 R12 2.97320 -0.03399 -0.02609 -0.03219 -0.05828 2.91493 R13 2.02444 0.00360 -0.00109 0.00895 0.00786 2.03230 R14 2.53699 -0.03241 0.01075 -0.05495 -0.04420 2.49278 R15 2.02325 0.00200 -0.00056 0.00429 0.00374 2.02698 R16 2.02533 0.00013 -0.00149 0.00326 0.00177 2.02709 A1 2.22688 -0.04566 -0.05961 -0.03500 -0.09383 2.13305 A2 2.21315 -0.03319 -0.05080 0.00082 -0.04920 2.16396 A3 1.83934 0.08061 0.11271 0.04090 0.14655 1.98590 A4 2.21423 -0.06189 -0.05860 -0.02652 -0.07627 2.13796 A5 1.88269 0.13756 0.10473 0.11450 0.20201 2.08470 A6 2.18490 -0.07555 -0.04529 -0.08930 -0.12577 2.05913 A7 1.82409 0.00940 0.03486 0.00552 0.04696 1.87104 A8 1.93063 -0.00437 -0.01422 0.00780 0.00099 1.93162 A9 2.03274 0.01162 -0.03929 0.06124 -0.00116 2.03159 A10 1.91013 -0.00191 0.00231 -0.02712 -0.02801 1.88212 A11 1.94009 -0.01507 -0.01661 -0.02433 -0.03538 1.90471 A12 1.82609 -0.00068 0.03285 -0.02747 0.01218 1.83827 A13 1.75142 0.03028 0.06780 -0.00978 0.06081 1.81224 A14 1.90561 0.00710 -0.00117 0.00575 0.00949 1.91509 A15 2.25892 -0.07371 -0.14423 0.01804 -0.13935 2.11957 A16 1.92508 -0.01163 -0.00333 -0.01896 -0.02269 1.90239 A17 1.86615 0.01169 0.01492 -0.01121 0.00726 1.87341 A18 1.74824 0.03732 0.07105 0.00908 0.08606 1.83430 A19 2.07055 -0.00060 0.01011 -0.02902 -0.01908 2.05147 A20 2.12156 -0.00036 -0.01009 0.02380 0.01353 2.13509 A21 2.08531 0.00088 0.00351 -0.00705 -0.00375 2.08156 A22 2.10079 0.00349 -0.00109 0.01193 0.01084 2.11163 A23 2.09972 0.00144 -0.00327 0.01322 0.00995 2.10966 A24 2.08259 -0.00493 0.00441 -0.02534 -0.02093 2.06166 D1 -0.02591 -0.00100 0.01156 -0.01538 -0.00361 -0.02952 D2 -3.11346 -0.00204 -0.01250 0.01303 0.00031 -3.11315 D3 3.02723 0.01789 0.04933 0.06062 0.11001 3.13724 D4 -0.06032 0.01685 0.02526 0.08903 0.11393 0.05362 D5 1.77581 0.00193 0.03271 -0.01429 0.01654 1.79235 D6 -2.45323 0.00281 0.04786 -0.03924 0.01069 -2.44253 D7 -0.37183 0.00674 0.05317 -0.02602 0.02682 -0.34501 D8 -1.31288 0.00054 0.00936 0.01124 0.01900 -1.29388 D9 0.74126 0.00143 0.02450 -0.01372 0.01315 0.75442 D10 2.82267 0.00536 0.02982 -0.00049 0.02927 2.85194 D11 2.76594 0.00238 0.01500 -0.00419 0.00804 2.77398 D12 -1.49427 0.00636 0.04521 -0.02798 0.01645 -1.47783 D13 0.63276 0.00619 0.03035 0.00987 0.03489 0.66765 D14 0.67976 -0.00668 0.00930 -0.03681 -0.02543 0.65433 D15 2.70273 -0.00269 0.03951 -0.06060 -0.01702 2.68571 D16 -1.45342 -0.00287 0.02465 -0.02275 0.00142 -1.45200 D17 -1.38021 0.00354 -0.00376 0.02336 0.01787 -1.36234 D18 0.64276 0.00752 0.02645 -0.00043 0.02628 0.66904 D19 2.76980 0.00735 0.01159 0.03742 0.04472 2.81452 D20 0.95187 0.00349 0.03269 -0.02646 0.00644 0.95831 D21 -2.30560 0.00274 0.08456 -0.14977 -0.06487 -2.37047 D22 -1.13474 0.00425 0.02981 -0.01369 0.01649 -1.11825 D23 1.89097 0.00350 0.08168 -0.13700 -0.05482 1.83615 D24 3.14093 -0.00260 -0.00593 0.00715 0.00043 3.14137 D25 -0.11654 -0.00335 0.04594 -0.11616 -0.07087 -0.18741 D26 0.06759 0.00206 -0.03034 0.08702 0.05676 0.12435 D27 -3.08810 0.00173 -0.02402 0.07134 0.04741 -3.04069 D28 3.09234 0.00121 0.02212 -0.03872 -0.01669 3.07565 D29 -0.06335 0.00087 0.02844 -0.05440 -0.02605 -0.08939 Item Value Threshold Converged? Maximum Force 0.137556 0.000450 NO RMS Force 0.032318 0.000300 NO Maximum Displacement 0.973984 0.001800 NO RMS Displacement 0.184814 0.001200 NO Predicted change in Energy=-3.867389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.438504 0.185528 -1.149316 2 1 0 3.054116 -0.691918 -1.224975 3 1 0 1.997543 0.514530 -0.191792 4 6 0 2.115168 0.944112 -2.168700 5 1 0 2.469745 0.754324 -3.164531 6 6 0 1.265715 2.186769 -1.937439 7 1 0 1.933584 3.043352 -1.970561 8 1 0 0.535161 2.304229 -2.730443 9 6 0 0.438175 2.229550 -0.600004 10 1 0 0.237568 3.286130 -0.452603 11 1 0 -0.500514 1.708142 -0.734445 12 6 0 1.015897 1.682597 0.721520 13 1 0 1.962614 2.073216 1.049734 14 6 0 0.308645 0.931019 1.543112 15 1 0 -0.665456 0.576735 1.267158 16 1 0 0.701047 0.639346 2.497898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074530 0.000000 3 H 1.104328 1.907702 0.000000 4 C 1.311159 2.109226 2.026460 0.000000 5 H 2.094181 2.488972 3.019545 1.073976 0.000000 6 C 2.449803 3.463065 2.525715 1.522908 2.237709 7 H 3.016048 3.970357 3.092418 2.116374 2.636794 8 H 3.257541 4.193861 3.433123 2.159143 2.516596 9 C 2.912230 3.970983 2.353627 2.631627 3.588923 10 H 3.865651 4.935014 3.293524 3.457661 4.329805 11 H 3.335910 4.316978 2.821253 3.079387 3.954431 12 C 2.786584 3.685308 1.778242 3.179170 4.251676 13 H 2.936947 3.743213 1.993015 3.414157 4.444850 14 C 3.513008 4.223013 2.456772 4.128104 5.182999 15 H 3.953094 4.653539 3.037099 4.435308 5.431472 16 H 4.065326 4.600976 2.988463 4.885668 5.933347 6 7 8 9 10 6 C 0.000000 7 H 1.086684 0.000000 8 H 1.084602 1.754796 0.000000 9 C 1.573335 2.185623 2.133952 0.000000 10 H 2.114336 2.289019 2.498248 1.085509 0.000000 11 H 2.189941 3.039013 2.326360 1.082164 1.764723 12 C 2.717840 3.152951 3.540279 1.542513 2.134403 13 H 3.069489 3.172410 4.047311 2.251664 2.589200 14 C 3.821926 4.410019 4.494472 2.509164 3.087794 15 H 4.073213 4.829289 4.517358 2.726920 3.333744 16 H 4.731339 5.221639 5.489526 3.492112 3.990705 11 12 13 14 15 11 H 0.000000 12 C 2.102377 0.000000 13 H 3.063262 1.075445 0.000000 14 C 2.538882 1.319124 2.069698 0.000000 15 H 2.305146 2.085090 3.032076 1.072633 0.000000 16 H 3.610278 2.083992 2.396813 1.072692 1.840101 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 -1.042784 1.435819 0.006283 2 1 0 -1.395347 2.447512 -0.076134 3 1 0 0.019794 1.195583 0.187262 4 6 0 -1.808779 0.379771 -0.124686 5 1 0 -2.865760 0.451916 -0.300782 6 6 0 -1.206556 -1.008122 0.049468 7 1 0 -1.496387 -1.362895 1.034869 8 1 0 -1.612291 -1.696381 -0.684044 9 6 0 0.356063 -1.116302 -0.098518 10 1 0 0.602700 -2.037591 0.419872 11 1 0 0.617751 -1.219153 -1.143516 12 6 0 1.293639 -0.018262 0.444258 13 1 0 1.200536 0.246608 1.482409 14 6 0 2.316974 0.441894 -0.249376 15 1 0 2.469966 0.147290 -1.269348 16 1 0 3.007708 1.138322 0.184839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8804664 2.5406259 1.9151934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9926159660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.660820841 A.U. after 13 cycles Convg = 0.4620D-08 -V/T = 2.0016 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 -0.006909548 0.002508783 0.013503152 2 1 -0.000902398 0.001828544 0.002345462 3 1 0.025589918 -0.032684126 -0.025883781 4 6 -0.004977676 0.004075764 0.002955744 5 1 -0.001188140 0.000996897 -0.001606451 6 6 0.002467119 -0.004386213 0.004815491 7 1 -0.002459754 0.001998307 -0.000527157 8 1 0.003019137 0.001076325 -0.002484930 9 6 0.005623699 -0.003452797 0.004478566 10 1 -0.005685213 -0.001051119 0.003838089 11 1 -0.001367576 0.002410740 -0.005346133 12 6 -0.015616129 0.027416610 0.005358333 13 1 0.002024494 -0.000309716 -0.002098447 14 6 0.003608294 0.003005436 -0.002251115 15 1 -0.000780934 -0.002477181 0.001890835 16 1 -0.002445292 -0.000956255 0.001012341 ------------------------------------------------------------------- Cartesian Forces: Max 0.032684126 RMS 0.009123827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030021706 RMS 0.006261817 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -3.63D-02 DEPred=-3.87D-02 R= 9.37D-01 SS= 1.41D+00 RLast= 6.67D-01 DXNew= 8.4853D-01 2.0015D+00 Trust test= 9.37D-01 RLast= 6.67D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00255 0.00445 0.01275 0.01488 Eigenvalues --- 0.02678 0.02682 0.02686 0.02827 0.03248 Eigenvalues --- 0.03722 0.05223 0.05530 0.08681 0.09908 Eigenvalues --- 0.10513 0.13255 0.14325 0.15812 0.15928 Eigenvalues --- 0.15993 0.16000 0.16026 0.17534 0.21898 Eigenvalues --- 0.22142 0.27576 0.28249 0.28404 0.36667 Eigenvalues --- 0.37191 0.37222 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37984 0.39559 Eigenvalues --- 0.54029 0.75561 RFO step: Lambda=-3.44845629D-02 EMin= 2.37356620D-03 Quartic linear search produced a step of 0.91986. Iteration 1 RMS(Cart)= 0.14637027 RMS(Int)= 0.05813131 Iteration 2 RMS(Cart)= 0.04727605 RMS(Int)= 0.03092891 Iteration 3 RMS(Cart)= 0.03773323 RMS(Int)= 0.00630031 Iteration 4 RMS(Cart)= 0.00846912 RMS(Int)= 0.00264338 Iteration 5 RMS(Cart)= 0.00002908 RMS(Int)= 0.00264332 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00264332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.00218 0.00382 -0.01129 -0.00747 2.02310 R2 2.08688 -0.01654 0.04376 -0.09623 -0.05024 2.03664 R3 2.47773 0.00947 -0.02255 0.01064 -0.01297 2.46476 R4 3.36039 0.03002 0.48538 0.23440 0.72314 4.08353 R5 2.02952 0.00092 0.00484 0.00418 0.00902 2.03854 R6 2.87788 -0.00089 -0.00310 -0.02824 -0.03455 2.84333 R7 2.05353 0.00008 0.02323 -0.00789 0.01534 2.06887 R8 2.04960 -0.00010 0.02022 -0.00776 0.01246 2.06206 R9 2.97317 -0.00814 0.01053 -0.03970 -0.03135 2.94182 R10 2.05132 0.00055 0.02173 -0.00504 0.01669 2.06801 R11 2.04499 0.00069 0.01701 -0.00238 0.01462 2.05962 R12 2.91493 -0.01107 -0.01960 -0.05485 -0.07450 2.84043 R13 2.03230 0.00103 0.00865 0.00198 0.01063 2.04292 R14 2.49278 0.00045 -0.05467 0.02567 -0.02900 2.46378 R15 2.02698 0.00104 0.00416 0.00376 0.00792 2.03490 R16 2.02709 0.00027 0.00357 0.00045 0.00401 2.03111 A1 2.13305 -0.00772 -0.00859 -0.05490 -0.06298 2.07007 A2 2.16396 -0.00341 0.02098 -0.02033 0.00115 2.16510 A3 1.98590 0.01111 -0.01214 0.07496 0.05854 2.04444 A4 2.13796 -0.00556 0.00625 -0.01520 -0.00496 2.13300 A5 2.08470 0.01525 0.04927 0.05613 0.09681 2.18151 A6 2.05913 -0.00962 -0.05664 -0.03902 -0.09159 1.96754 A7 1.87104 0.00451 -0.00226 0.05810 0.05785 1.92889 A8 1.93162 -0.00336 0.01945 -0.06074 -0.03747 1.89415 A9 2.03159 -0.00186 0.05016 -0.00512 0.03395 2.06553 A10 1.88212 -0.00192 -0.02878 -0.03970 -0.06977 1.81235 A11 1.90471 -0.00246 -0.01089 -0.01511 -0.02516 1.87954 A12 1.83827 0.00486 -0.03162 0.05724 0.02763 1.86590 A13 1.81224 0.00969 -0.03246 0.07579 0.04381 1.85605 A14 1.91509 -0.00054 0.01026 -0.01963 -0.00900 1.90610 A15 2.11957 -0.01620 0.05986 -0.09404 -0.03994 2.07963 A16 1.90239 -0.00413 -0.01653 -0.04420 -0.05999 1.84240 A17 1.87341 -0.00037 -0.01277 -0.04475 -0.05425 1.81916 A18 1.83430 0.01153 -0.01348 0.12053 0.10747 1.94177 A19 2.05147 -0.00301 -0.03073 -0.02601 -0.06166 1.98981 A20 2.13509 0.00254 0.02560 0.01519 0.03552 2.17061 A21 2.08156 0.00059 -0.00802 0.00932 -0.00481 2.07675 A22 2.11163 0.00205 0.01139 0.01819 0.02945 2.14109 A23 2.10966 0.00175 0.01341 0.01613 0.02942 2.13908 A24 2.06166 -0.00380 -0.02500 -0.03452 -0.05965 2.00201 D1 -0.02952 0.00117 -0.01840 0.04599 0.02729 -0.00223 D2 -3.11315 0.00010 0.01659 0.00769 0.02454 -3.08861 D3 3.13724 0.00236 0.03688 0.05849 0.09429 -3.05165 D4 0.05362 0.00129 0.07186 0.02020 0.09155 0.14516 D5 1.79235 0.00197 -0.02743 0.09452 0.06718 1.85953 D6 -2.44253 0.00047 -0.05256 0.04787 -0.00448 -2.44702 D7 -0.34501 0.00291 -0.04466 0.07216 0.02659 -0.31843 D8 -1.29388 0.00086 0.00527 0.05734 0.06247 -1.23141 D9 0.75442 -0.00063 -0.01985 0.01069 -0.00919 0.74522 D10 2.85194 0.00181 -0.01195 0.03498 0.02188 2.87382 D11 2.77398 0.00205 -0.01217 0.10519 0.09115 2.86513 D12 -1.47783 0.00210 -0.04382 0.08486 0.04016 -1.43766 D13 0.66765 0.00475 -0.00748 0.16123 0.15215 0.81981 D14 0.65433 -0.00065 -0.03552 0.04394 0.00885 0.66318 D15 2.68571 -0.00060 -0.06717 0.02361 -0.04213 2.64357 D16 -1.45200 0.00206 -0.03083 0.09998 0.06986 -1.38214 D17 -1.36234 0.00023 0.02134 0.06750 0.08712 -1.27523 D18 0.66904 0.00028 -0.01031 0.04716 0.03613 0.70517 D19 2.81452 0.00294 0.02602 0.12354 0.14812 2.96264 D20 0.95831 0.00056 -0.03669 -0.06280 -0.09995 0.85836 D21 -2.37047 0.00133 -0.16991 -0.07126 -0.23881 -2.60927 D22 -1.11825 -0.00105 -0.02370 -0.06168 -0.08788 -1.20614 D23 1.83615 -0.00029 -0.15692 -0.07015 -0.22674 1.60942 D24 3.14137 -0.00169 0.00813 -0.04870 -0.04185 3.09952 D25 -0.18741 -0.00093 -0.12509 -0.05716 -0.18070 -0.36811 D26 0.12435 0.00059 0.09177 0.03508 0.12814 0.25249 D27 -3.04069 0.00035 0.07493 0.02463 0.10085 -2.93984 D28 3.07565 0.00100 -0.04419 0.02285 -0.02264 3.05301 D29 -0.08939 0.00076 -0.06103 0.01240 -0.04992 -0.13931 Item Value Threshold Converged? Maximum Force 0.030022 0.000450 NO RMS Force 0.006262 0.000300 NO Maximum Displacement 0.822135 0.001800 NO RMS Displacement 0.192582 0.001200 NO Predicted change in Energy=-3.562085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470684 0.042909 -1.284391 2 1 0 3.117462 -0.784274 -1.493151 3 1 0 1.971369 0.079475 -0.329992 4 6 0 2.164940 0.967921 -2.151603 5 1 0 2.552677 0.963136 -3.158249 6 6 0 1.311512 2.173021 -1.862996 7 1 0 1.928370 3.075830 -1.808177 8 1 0 0.662566 2.352029 -2.721795 9 6 0 0.397927 2.147087 -0.602779 10 1 0 0.098179 3.183293 -0.418350 11 1 0 -0.522963 1.613823 -0.838320 12 6 0 0.972307 1.689589 0.708733 13 1 0 1.910199 2.161343 0.966637 14 6 0 0.287752 1.091600 1.643412 15 1 0 -0.689021 0.672472 1.470800 16 1 0 0.673551 0.938406 2.634834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070577 0.000000 3 H 1.077743 1.847303 0.000000 4 C 1.304294 2.100249 2.035945 0.000000 5 H 2.089230 2.478907 3.019571 1.078748 0.000000 6 C 2.493158 3.484800 2.677396 1.504626 2.163790 7 H 3.125230 4.051368 3.341410 2.148764 2.583781 8 H 3.266107 4.168030 3.549392 2.120849 2.385798 9 C 3.031250 4.096524 2.612499 2.628996 3.546140 10 H 4.029990 5.100280 3.626340 3.490493 4.296592 11 H 3.410083 4.408215 2.972257 3.060510 3.907047 12 C 2.988182 3.945881 2.160913 3.181934 4.240147 13 H 3.141501 4.023021 2.453399 3.348518 4.343174 14 C 3.799602 4.622141 2.784473 4.235714 5.310587 15 H 4.239241 5.039487 3.266829 4.621060 5.658726 16 H 4.403627 5.097115 3.348476 5.013491 6.090282 6 7 8 9 10 6 C 0.000000 7 H 1.094799 0.000000 8 H 1.091196 1.720710 0.000000 9 C 1.556745 2.158194 2.145288 0.000000 10 H 2.140054 2.300602 2.513044 1.094343 0.000000 11 H 2.174387 3.014485 2.344761 1.089903 1.739376 12 C 2.638666 3.028293 3.507604 1.503091 2.065326 13 H 2.892298 2.921679 3.898394 2.179503 2.499197 14 C 3.809522 4.306073 4.558969 2.484264 2.943124 15 H 4.167491 4.835138 4.714398 2.766890 3.239258 16 H 4.707627 5.087583 5.540029 3.466846 3.833080 11 12 13 14 15 11 H 0.000000 12 C 2.152893 0.000000 13 H 3.078624 1.081067 0.000000 14 C 2.662512 1.303776 2.057841 0.000000 15 H 2.499151 2.091718 3.037575 1.076824 0.000000 16 H 3.735055 2.088874 2.409928 1.074815 1.811712 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 -1.308963 1.422784 -0.061108 2 1 0 -1.872005 2.331824 -0.113695 3 1 0 -0.233548 1.478652 -0.104577 4 6 0 -1.842808 0.232824 -0.047421 5 1 0 -2.910070 0.080894 -0.086989 6 6 0 -1.076962 -1.054887 0.091068 7 1 0 -1.221512 -1.481916 1.088733 8 1 0 -1.520242 -1.795460 -0.576588 9 6 0 0.452209 -1.040422 -0.200274 10 1 0 0.855492 -1.964552 0.225088 11 1 0 0.613225 -1.118757 -1.275368 12 6 0 1.301821 0.044341 0.400337 13 1 0 1.146649 0.188363 1.460472 14 6 0 2.381636 0.523695 -0.151071 15 1 0 2.635190 0.347124 -1.182615 16 1 0 3.065222 1.163822 0.376353 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0028995 2.3976863 1.8352682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6791386709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.675701981 A.U. after 13 cycles Convg = 0.3668D-08 -V/T = 2.0014 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 -0.011327535 -0.011030049 0.011864054 2 1 0.000532971 -0.000492332 -0.001683112 3 1 0.012470885 -0.007396396 -0.002285290 4 6 0.003409215 0.013811906 -0.013416873 5 1 0.003988446 -0.002701575 0.002797179 6 6 -0.008888508 0.012661053 0.001405572 7 1 0.003796729 -0.007520461 0.000435875 8 1 0.000418158 -0.001635045 0.002639459 9 6 -0.010565159 0.001814709 -0.010293154 10 1 -0.000051807 -0.002932947 -0.004253656 11 1 0.004990890 -0.002755321 0.003027068 12 6 0.005864081 0.033578960 0.001741209 13 1 0.002406772 -0.008186301 -0.002484282 14 6 -0.009214859 -0.020332544 0.013549292 15 1 0.000371632 0.002219608 -0.001691531 16 1 0.001798089 0.000896734 -0.001351810 ------------------------------------------------------------------- Cartesian Forces: Max 0.033578960 RMS 0.008629057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019127195 RMS 0.004695548 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.49D-02 DEPred=-3.56D-03 R= 4.18D+00 SS= 1.41D+00 RLast= 9.45D-01 DXNew= 1.4270D+00 2.8364D+00 Trust test= 4.18D+00 RLast= 9.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00242 0.00645 0.01344 0.01618 Eigenvalues --- 0.02681 0.02691 0.02702 0.02804 0.03250 Eigenvalues --- 0.03678 0.04038 0.05239 0.05652 0.10289 Eigenvalues --- 0.10319 0.13465 0.14666 0.15546 0.15992 Eigenvalues --- 0.16000 0.16021 0.16511 0.17578 0.21987 Eigenvalues --- 0.22054 0.27529 0.28335 0.29229 0.36787 Eigenvalues --- 0.37216 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37284 0.37740 0.40172 Eigenvalues --- 0.54856 0.72134 RFO step: Lambda=-1.06806310D-02 EMin= 2.37803273D-03 Quartic linear search produced a step of -0.00890. Iteration 1 RMS(Cart)= 0.05519243 RMS(Int)= 0.00381112 Iteration 2 RMS(Cart)= 0.00413607 RMS(Int)= 0.00157369 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00157364 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00157364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02310 0.00103 0.00007 0.00281 0.00288 2.02598 R2 2.03664 -0.00344 0.00045 -0.00577 -0.00482 2.03182 R3 2.46476 0.01686 0.00012 0.01486 0.01466 2.47942 R4 4.08353 0.00693 -0.00644 0.22765 0.22204 4.30557 R5 2.03854 -0.00116 -0.00008 -0.00039 -0.00047 2.03807 R6 2.84333 0.00533 0.00031 0.00832 0.00784 2.85117 R7 2.06887 -0.00404 -0.00014 -0.00288 -0.00302 2.06585 R8 2.06206 -0.00259 -0.00011 -0.00035 -0.00046 2.06160 R9 2.94182 -0.00341 0.00028 -0.00685 -0.00709 2.93473 R10 2.06801 -0.00348 -0.00015 -0.00174 -0.00189 2.06612 R11 2.05962 -0.00352 -0.00013 -0.00308 -0.00321 2.05641 R12 2.84043 0.00639 0.00066 0.01015 0.01081 2.85124 R13 2.04292 -0.00208 -0.00009 -0.00188 -0.00197 2.04095 R14 2.46378 0.01913 0.00026 0.01755 0.01781 2.48159 R15 2.03490 -0.00093 -0.00007 -0.00046 -0.00053 2.03437 R16 2.03111 -0.00073 -0.00004 -0.00041 -0.00045 2.03066 A1 2.07007 -0.00347 0.00056 -0.01639 -0.01822 2.05186 A2 2.16510 -0.00644 -0.00001 -0.01969 -0.02208 2.14302 A3 2.04444 0.01032 -0.00052 0.04707 0.04287 2.08730 A4 2.13300 -0.00691 0.00004 -0.02769 -0.02674 2.10625 A5 2.18151 0.00404 -0.00086 0.02548 0.02236 2.20386 A6 1.96754 0.00293 0.00082 0.00362 0.00535 1.97289 A7 1.92889 -0.00309 -0.00051 -0.02919 -0.02912 1.89977 A8 1.89415 0.00050 0.00033 -0.00732 -0.00609 1.88806 A9 2.06553 -0.00247 -0.00030 0.00684 0.00418 2.06971 A10 1.81235 0.00150 0.00062 0.01629 0.01646 1.82881 A11 1.87954 0.00392 0.00022 0.01867 0.01970 1.89924 A12 1.86590 0.00025 -0.00025 -0.00298 -0.00260 1.86330 A13 1.85605 0.00037 -0.00039 -0.00519 -0.00517 1.85088 A14 1.90610 0.00414 0.00008 0.00924 0.00950 1.91560 A15 2.07963 -0.00931 0.00036 -0.01877 -0.01963 2.05999 A16 1.84240 -0.00018 0.00053 0.00773 0.00814 1.85054 A17 1.81916 0.00507 0.00048 0.02109 0.02211 1.84127 A18 1.94177 0.00084 -0.00096 -0.01010 -0.01091 1.93086 A19 1.98981 0.00192 0.00055 0.01301 0.00706 1.99687 A20 2.17061 0.00074 -0.00032 0.02749 0.02072 2.19133 A21 2.07675 -0.00064 0.00004 0.01867 0.01225 2.08900 A22 2.14109 -0.00154 -0.00026 -0.00286 -0.00314 2.13795 A23 2.13908 -0.00155 -0.00026 -0.00162 -0.00190 2.13718 A24 2.00201 0.00311 0.00053 0.00496 0.00547 2.00749 D1 -0.00223 0.00056 -0.00024 0.01787 0.01737 0.01514 D2 -3.08861 -0.00088 -0.00022 -0.01597 -0.01602 -3.10463 D3 -3.05165 -0.00472 -0.00084 -0.12303 -0.12412 3.10741 D4 0.14516 -0.00617 -0.00081 -0.15688 -0.15752 -0.01235 D5 1.85953 0.00122 -0.00060 0.03086 0.02999 1.88952 D6 -2.44702 0.00164 0.00004 0.03087 0.03118 -2.41584 D7 -0.31843 0.00059 -0.00024 0.02566 0.02556 -0.29287 D8 -1.23141 0.00017 -0.00056 0.00078 -0.00026 -1.23167 D9 0.74522 0.00060 0.00008 0.00079 0.00092 0.74615 D10 2.87382 -0.00045 -0.00019 -0.00441 -0.00469 2.86912 D11 2.86513 0.00057 -0.00081 0.08530 0.08420 2.94933 D12 -1.43766 0.00249 -0.00036 0.09597 0.09550 -1.34216 D13 0.81981 -0.00057 -0.00135 0.07348 0.07160 0.89141 D14 0.66318 0.00327 -0.00008 0.10345 0.10350 0.76668 D15 2.64357 0.00520 0.00037 0.11413 0.11480 2.75837 D16 -1.38214 0.00214 -0.00062 0.09163 0.09090 -1.29124 D17 -1.27523 -0.00031 -0.00078 0.07785 0.07682 -1.19841 D18 0.70517 0.00161 -0.00032 0.08853 0.08811 0.79328 D19 2.96264 -0.00145 -0.00132 0.06603 0.06421 3.02685 D20 0.85836 -0.00297 0.00089 -0.14358 -0.14272 0.71564 D21 -2.60927 0.00385 0.00213 0.06276 0.06490 -2.54438 D22 -1.20614 -0.00187 0.00078 -0.14210 -0.14124 -1.34738 D23 1.60942 0.00496 0.00202 0.06425 0.06638 1.67579 D24 3.09952 -0.00473 0.00037 -0.15782 -0.15756 2.94196 D25 -0.36811 0.00209 0.00161 0.04852 0.05006 -0.31805 D26 0.25249 -0.00489 -0.00114 -0.12508 -0.12650 0.12599 D27 -2.93984 -0.00410 -0.00090 -0.11273 -0.11391 -3.05374 D28 3.05301 0.00270 0.00020 0.08992 0.09041 -3.13976 D29 -0.13931 0.00349 0.00044 0.10227 0.10300 -0.03631 Item Value Threshold Converged? Maximum Force 0.019127 0.000450 NO RMS Force 0.004696 0.000300 NO Maximum Displacement 0.175143 0.001800 NO RMS Displacement 0.054952 0.001200 NO Predicted change in Energy=-7.016144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427098 0.004157 -1.288082 2 1 0 3.067327 -0.818919 -1.537189 3 1 0 2.026109 0.038534 -0.291054 4 6 0 2.165287 0.979472 -2.125758 5 1 0 2.583998 0.978508 -3.119663 6 6 0 1.315395 2.193904 -1.844269 7 1 0 1.965465 3.069236 -1.764949 8 1 0 0.695439 2.386118 -2.721131 9 6 0 0.361610 2.165578 -0.619003 10 1 0 0.005497 3.191148 -0.489427 11 1 0 -0.518339 1.569091 -0.851564 12 6 0 0.936282 1.766454 0.717771 13 1 0 1.913927 2.176607 0.923769 14 6 0 0.302264 1.095741 1.651935 15 1 0 -0.672449 0.666429 1.495178 16 1 0 0.732602 0.905603 2.618048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072102 0.000000 3 H 1.075194 1.836359 0.000000 4 C 1.312054 2.096259 2.066610 0.000000 5 H 2.080543 2.443066 3.032461 1.078501 0.000000 6 C 2.517980 3.498667 2.750130 1.508774 2.170984 7 H 3.136115 4.047682 3.370638 2.130077 2.566901 8 H 3.275059 4.159307 3.631406 2.119805 2.388901 9 C 3.063600 4.131730 2.720739 2.632567 3.549851 10 H 4.081533 5.152984 3.749826 3.497682 4.296811 11 H 3.363803 4.362302 3.021753 3.028708 3.888130 12 C 3.058050 4.038608 2.278411 3.196162 4.249909 13 H 3.142478 4.044728 2.461653 3.285716 4.270102 14 C 3.788163 4.634869 2.804377 4.213708 5.290387 15 H 4.218096 5.038594 3.296526 4.611065 5.656729 16 H 4.352215 5.068620 3.299673 4.955981 6.029453 6 7 8 9 10 6 C 0.000000 7 H 1.093201 0.000000 8 H 1.090952 1.730289 0.000000 9 C 1.552992 2.168442 2.139865 0.000000 10 H 2.132117 2.341643 2.470748 1.093344 0.000000 11 H 2.176795 3.042037 2.374041 1.088206 1.742589 12 C 2.624974 2.986697 3.502575 1.508811 2.086490 13 H 2.832062 2.833487 3.848883 2.188596 2.582348 14 C 3.802084 4.282057 4.576392 2.511022 3.010686 15 H 4.175717 4.833270 4.754546 2.790427 3.282144 16 H 4.680988 5.041024 5.540771 3.493375 3.925404 11 12 13 14 15 11 H 0.000000 12 C 2.148880 0.000000 13 H 3.071938 1.080023 0.000000 14 C 2.676744 1.313201 2.072669 0.000000 15 H 2.519076 2.098197 3.049014 1.076544 0.000000 16 H 3.747436 2.096093 2.425193 1.074578 1.814445 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 -1.318770 1.434622 -0.089009 2 1 0 -1.921893 2.319453 -0.141143 3 1 0 -0.251889 1.561466 -0.047574 4 6 0 -1.831023 0.228606 -0.021127 5 1 0 -2.899669 0.083375 -0.029412 6 6 0 -1.060536 -1.062959 0.099732 7 1 0 -1.194417 -1.460953 1.109071 8 1 0 -1.527691 -1.800444 -0.554531 9 6 0 0.454788 -1.058824 -0.240208 10 1 0 0.843940 -2.021546 0.102032 11 1 0 0.589494 -1.046992 -1.319979 12 6 0 1.325710 -0.015806 0.415627 13 1 0 1.102473 0.161274 1.457384 14 6 0 2.367778 0.564267 -0.134017 15 1 0 2.630993 0.420977 -1.168005 16 1 0 3.000978 1.243953 0.406171 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8337990 2.4054746 1.8291073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9175532486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682620904 A.U. after 11 cycles Convg = 0.4525D-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 -0.000217755 0.000839723 0.008436535 2 1 -0.000533425 -0.000524006 -0.001806071 3 1 0.002263762 -0.006961022 -0.004797753 4 6 -0.000660972 0.002136485 -0.005868321 5 1 0.001072961 -0.002440837 0.001532414 6 6 -0.002285842 0.008177448 0.000854165 7 1 0.000234863 -0.003832388 0.001398422 8 1 0.001275255 -0.000913897 0.002342692 9 6 -0.008922211 0.002494721 -0.002530234 10 1 -0.000286715 -0.002611088 -0.002725297 11 1 0.003972390 -0.001763757 0.001401942 12 6 0.007089056 0.011890140 0.000544649 13 1 -0.001133337 -0.002158905 0.000819936 14 6 -0.003581334 -0.008208263 0.002965422 15 1 0.000308187 0.002217166 -0.001400727 16 1 0.001405118 0.001658477 -0.001167774 ------------------------------------------------------------------- Cartesian Forces: Max 0.011890140 RMS 0.003891049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007565748 RMS 0.002370919 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.92D-03 DEPred=-7.02D-03 R= 9.86D-01 SS= 1.41D+00 RLast= 5.44D-01 DXNew= 2.4000D+00 1.6324D+00 Trust test= 9.86D-01 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00250 0.00533 0.01313 0.01639 Eigenvalues --- 0.02646 0.02681 0.02690 0.03202 0.03337 Eigenvalues --- 0.04011 0.04614 0.05266 0.05457 0.10048 Eigenvalues --- 0.10268 0.13443 0.14772 0.15269 0.15949 Eigenvalues --- 0.15997 0.16002 0.16056 0.17443 0.21853 Eigenvalues --- 0.22158 0.27441 0.28262 0.28670 0.36542 Eigenvalues --- 0.36896 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37586 0.40051 Eigenvalues --- 0.53312 0.67874 RFO step: Lambda=-5.90828550D-03 EMin= 2.38815056D-03 Quartic linear search produced a step of 0.52502. Iteration 1 RMS(Cart)= 0.14245669 RMS(Int)= 0.01292965 Iteration 2 RMS(Cart)= 0.01664671 RMS(Int)= 0.00268787 Iteration 3 RMS(Cart)= 0.00020110 RMS(Int)= 0.00268303 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00268303 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00268303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02598 0.00050 0.00151 0.00325 0.00477 2.03074 R2 2.03182 -0.00322 -0.00253 -0.00108 -0.00161 2.03021 R3 2.47942 0.00500 0.00770 -0.00440 0.00173 2.48115 R4 4.30557 0.00374 0.11658 0.13636 0.25673 4.56231 R5 2.03807 -0.00099 -0.00024 -0.00239 -0.00263 2.03544 R6 2.85117 0.00354 0.00412 0.00568 0.00624 2.85741 R7 2.06585 -0.00283 -0.00158 -0.00570 -0.00728 2.05857 R8 2.06160 -0.00277 -0.00024 -0.00607 -0.00632 2.05529 R9 2.93473 -0.00337 -0.00372 -0.00742 -0.01311 2.92162 R10 2.06612 -0.00268 -0.00099 -0.00555 -0.00655 2.05957 R11 2.05641 -0.00254 -0.00168 -0.00594 -0.00763 2.04879 R12 2.85124 0.00165 0.00568 0.01049 0.01560 2.86684 R13 2.04095 -0.00169 -0.00104 -0.00460 -0.00564 2.03531 R14 2.48159 0.00340 0.00935 -0.00133 0.00802 2.48961 R15 2.03437 -0.00096 -0.00028 -0.00284 -0.00312 2.03125 R16 2.03066 -0.00078 -0.00024 -0.00206 -0.00229 2.02837 A1 2.05186 -0.00117 -0.00956 0.01005 0.00076 2.05261 A2 2.14302 -0.00392 -0.01159 -0.00960 -0.02092 2.12210 A3 2.08730 0.00524 0.02251 0.00454 0.02117 2.10847 A4 2.10625 -0.00428 -0.01404 -0.01200 -0.02154 2.08471 A5 2.20386 0.00271 0.01174 -0.01371 -0.01164 2.19223 A6 1.97289 0.00159 0.00281 0.02600 0.03329 2.00618 A7 1.89977 0.00112 -0.01529 -0.00325 -0.01631 1.88346 A8 1.88806 -0.00084 -0.00320 -0.00266 -0.00160 1.88646 A9 2.06971 -0.00209 0.00219 -0.01899 -0.02738 2.04233 A10 1.82881 0.00068 0.00864 0.02329 0.03046 1.85928 A11 1.89924 -0.00016 0.01034 0.00010 0.01376 1.91299 A12 1.86330 0.00160 -0.00137 0.00716 0.00783 1.87113 A13 1.85088 0.00129 -0.00272 -0.00341 -0.00459 1.84629 A14 1.91560 0.00201 0.00499 0.00118 0.00626 1.92186 A15 2.05999 -0.00757 -0.01031 -0.02368 -0.03829 2.02171 A16 1.85054 -0.00026 0.00428 0.02017 0.02409 1.87463 A17 1.84127 0.00292 0.01161 0.02846 0.04245 1.88371 A18 1.93086 0.00225 -0.00573 -0.01567 -0.02181 1.90904 A19 1.99687 0.00347 0.00371 0.01854 0.01710 2.01397 A20 2.19133 -0.00341 0.01088 -0.01468 -0.00895 2.18238 A21 2.08900 0.00006 0.00643 -0.00345 -0.00217 2.08682 A22 2.13795 -0.00127 -0.00165 -0.00873 -0.01086 2.12708 A23 2.13718 -0.00168 -0.00100 -0.01086 -0.01234 2.12484 A24 2.00749 0.00299 0.00287 0.02119 0.02358 2.03107 D1 0.01514 -0.00073 0.00912 -0.03718 -0.02868 -0.01355 D2 -3.10463 -0.00155 -0.00841 -0.05559 -0.06338 3.11517 D3 3.10741 0.00273 -0.06517 0.08567 0.01891 3.12632 D4 -0.01235 0.00191 -0.08270 0.06725 -0.01579 -0.02814 D5 1.88952 0.00091 0.01575 0.09014 0.10435 1.99387 D6 -2.41584 0.00184 0.01637 0.11442 0.13089 -2.28495 D7 -0.29287 0.00178 0.01342 0.10812 0.12072 -0.17215 D8 -1.23167 0.00021 -0.00014 0.07330 0.07159 -1.16009 D9 0.74615 0.00114 0.00048 0.09757 0.09813 0.84428 D10 2.86912 0.00108 -0.00246 0.09128 0.08796 2.95708 D11 2.94933 0.00160 0.04421 0.15656 0.19940 -3.13445 D12 -1.34216 0.00292 0.05014 0.17883 0.22813 -1.11403 D13 0.89141 0.00147 0.03759 0.13693 0.17181 1.06321 D14 0.76668 0.00184 0.05434 0.17615 0.23109 0.99777 D15 2.75837 0.00317 0.06027 0.19842 0.25982 3.01819 D16 -1.29124 0.00171 0.04772 0.15653 0.20350 -1.08774 D17 -1.19841 0.00034 0.04033 0.14565 0.18479 -1.01362 D18 0.79328 0.00167 0.04626 0.16792 0.21352 1.00680 D19 3.02685 0.00021 0.03371 0.12603 0.15720 -3.09913 D20 0.71564 0.00003 -0.07493 -0.01775 -0.09276 0.62288 D21 -2.54438 0.00128 0.03407 -0.01364 0.02071 -2.52367 D22 -1.34738 0.00072 -0.07416 -0.02060 -0.09472 -1.44210 D23 1.67579 0.00196 0.03485 -0.01648 0.01875 1.69454 D24 2.94196 -0.00161 -0.08272 -0.05205 -0.13525 2.80671 D25 -0.31805 -0.00037 0.02628 -0.04794 -0.02178 -0.33983 D26 0.12599 -0.00182 -0.06642 -0.04282 -0.10899 0.01700 D27 -3.05374 -0.00040 -0.05980 0.01076 -0.04880 -3.10255 D28 -3.13976 -0.00032 0.04747 -0.03720 0.01002 -3.12974 D29 -0.03631 0.00110 0.05408 0.01637 0.07021 0.03390 Item Value Threshold Converged? Maximum Force 0.007566 0.000450 NO RMS Force 0.002371 0.000300 NO Maximum Displacement 0.501004 0.001800 NO RMS Displacement 0.152058 0.001200 NO Predicted change in Energy=-4.143036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296494 -0.043706 -1.328922 2 1 0 2.909233 -0.882136 -1.605330 3 1 0 1.760989 -0.103392 -0.399468 4 6 0 2.201440 1.020065 -2.092625 5 1 0 2.759015 1.062524 -3.013204 6 6 0 1.344555 2.233313 -1.809505 7 1 0 2.008351 3.080674 -1.642066 8 1 0 0.773487 2.460205 -2.706888 9 6 0 0.337286 2.124660 -0.641647 10 1 0 -0.179798 3.083402 -0.605950 11 1 0 -0.404275 1.364052 -0.858418 12 6 0 0.937728 1.866638 0.727437 13 1 0 1.885031 2.344060 0.913720 14 6 0 0.387066 1.125940 1.667541 15 1 0 -0.551591 0.624075 1.517713 16 1 0 0.842499 1.007288 2.632225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074623 0.000000 3 H 1.074343 1.838208 0.000000 4 C 1.312969 2.087295 2.079166 0.000000 5 H 2.067481 2.405489 3.031012 1.077107 0.000000 6 C 2.514351 3.492267 2.760762 1.512077 2.195527 7 H 3.153226 4.064087 3.426881 2.118111 2.552733 8 H 3.238505 4.116563 3.587670 2.119050 2.447380 9 C 3.002108 4.072397 2.655145 2.607783 3.552069 10 H 4.053828 5.125073 3.736971 3.483943 4.302959 11 H 3.081771 4.072171 2.655635 2.903677 3.839327 12 C 3.118376 4.109062 2.414268 3.204122 4.237462 13 H 3.301541 4.219353 2.780265 3.300180 4.222194 14 C 3.740692 4.594059 2.769738 4.176363 5.247813 15 H 4.081771 4.898916 3.090763 4.557469 5.628638 16 H 4.348491 5.079191 3.356843 4.916410 5.962127 6 7 8 9 10 6 C 0.000000 7 H 1.089349 0.000000 8 H 1.087610 1.744625 0.000000 9 C 1.546056 2.169622 2.137307 0.000000 10 H 2.120107 2.421062 2.389784 1.089880 0.000000 11 H 2.172231 3.062949 2.450615 1.084171 1.752226 12 C 2.595386 2.869610 3.489109 1.517069 2.123041 13 H 2.778548 2.662677 3.789172 2.205180 2.668247 14 C 3.772652 4.171696 4.589685 2.516400 3.053154 15 H 4.153961 4.751040 4.793168 2.775733 3.270545 16 H 4.635101 4.891596 5.533702 3.495998 3.980090 11 12 13 14 15 11 H 0.000000 12 C 2.137405 0.000000 13 H 3.056437 1.077040 0.000000 14 C 2.657703 1.317444 2.072670 0.000000 15 H 2.493044 2.094414 3.043071 1.074892 0.000000 16 H 3.723751 2.091834 2.413937 1.073366 1.825507 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 -1.306739 1.422188 -0.131992 2 1 0 -1.923356 2.301808 -0.161429 3 1 0 -0.250495 1.549406 -0.281578 4 6 0 -1.817167 0.231296 0.080440 5 1 0 -2.877363 0.130707 0.241769 6 6 0 -1.041908 -1.066619 0.108155 7 1 0 -1.087714 -1.462703 1.121910 8 1 0 -1.558667 -1.782215 -0.527281 9 6 0 0.429737 -1.015834 -0.362984 10 1 0 0.804301 -2.035608 -0.275802 11 1 0 0.476499 -0.741581 -1.410851 12 6 0 1.348758 -0.110878 0.435735 13 1 0 1.150112 -0.068449 1.493447 14 6 0 2.340705 0.594625 -0.068213 15 1 0 2.565005 0.588261 -1.119423 16 1 0 2.981369 1.191711 0.552392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8158048 2.4237953 1.8613856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3637731326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687015028 A.U. after 13 cycles Convg = 0.3659D-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 -0.002046406 -0.004123677 0.003347707 2 1 0.000224179 0.001022622 0.001091034 3 1 0.002960566 -0.003939693 -0.003534383 4 6 -0.002322904 -0.000254264 -0.001781512 5 1 -0.000074216 0.001036880 0.000267379 6 6 0.002778572 0.000416258 0.000069524 7 1 -0.002066146 0.000789348 0.000753085 8 1 0.001210931 0.000942678 0.000205860 9 6 -0.001704451 0.001463586 0.002053265 10 1 -0.001088010 -0.001938244 0.001163914 11 1 0.000324496 -0.000097693 -0.001271354 12 6 0.003734113 0.001628999 -0.002339218 13 1 -0.000746877 0.001110871 0.000799505 14 6 -0.001631248 0.002833418 -0.000336114 15 1 0.000125241 -0.000442577 -0.000134009 16 1 0.000322162 -0.000448512 -0.000354682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004123677 RMS 0.001769285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005674696 RMS 0.001630083 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.39D-03 DEPred=-4.14D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 7.69D-01 DXNew= 2.7453D+00 2.3085D+00 Trust test= 1.06D+00 RLast= 7.69D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00241 0.00582 0.01299 0.01694 Eigenvalues --- 0.02656 0.02685 0.02713 0.03383 0.03618 Eigenvalues --- 0.04402 0.04725 0.05315 0.05749 0.09732 Eigenvalues --- 0.10080 0.13155 0.14637 0.15921 0.15998 Eigenvalues --- 0.16001 0.16046 0.16165 0.17420 0.21508 Eigenvalues --- 0.22038 0.27265 0.28342 0.28822 0.35939 Eigenvalues --- 0.36528 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37261 0.37374 0.39438 Eigenvalues --- 0.53430 0.66109 RFO step: Lambda=-2.29622456D-03 EMin= 2.32098910D-03 Quartic linear search produced a step of 0.34485. Iteration 1 RMS(Cart)= 0.11092962 RMS(Int)= 0.00535879 Iteration 2 RMS(Cart)= 0.00871104 RMS(Int)= 0.00153372 Iteration 3 RMS(Cart)= 0.00004463 RMS(Int)= 0.00153358 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00153358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 -0.00095 0.00164 -0.00270 -0.00105 2.02969 R2 2.03021 -0.00262 -0.00055 -0.01096 -0.01041 2.01980 R3 2.48115 0.00499 0.00060 0.01211 0.01156 2.49271 R4 4.56231 0.00320 0.08853 0.13123 0.22222 4.78453 R5 2.03544 -0.00023 -0.00091 -0.00027 -0.00118 2.03426 R6 2.85741 0.00143 0.00215 0.00165 0.00154 2.85895 R7 2.05857 -0.00053 -0.00251 -0.00198 -0.00449 2.05408 R8 2.05529 -0.00061 -0.00218 -0.00169 -0.00386 2.05142 R9 2.92162 -0.00183 -0.00452 -0.01318 -0.01874 2.90288 R10 2.05957 -0.00115 -0.00226 -0.00370 -0.00596 2.05362 R11 2.04879 0.00010 -0.00263 0.00010 -0.00253 2.04625 R12 2.86684 -0.00269 0.00538 -0.01230 -0.00748 2.85937 R13 2.03531 -0.00003 -0.00194 -0.00010 -0.00205 2.03326 R14 2.48961 -0.00119 0.00276 0.00123 0.00399 2.49360 R15 2.03125 0.00012 -0.00108 0.00061 -0.00046 2.03079 R16 2.02837 -0.00013 -0.00079 -0.00034 -0.00113 2.02724 A1 2.05261 -0.00133 0.00026 -0.01369 -0.01315 2.03946 A2 2.12210 -0.00057 -0.00722 -0.00581 -0.01275 2.10935 A3 2.10847 0.00190 0.00730 0.01936 0.02279 2.13127 A4 2.08471 -0.00045 -0.00743 -0.00163 -0.00619 2.07852 A5 2.19223 0.00275 -0.00401 0.01274 0.00263 2.19486 A6 2.00618 -0.00230 0.01148 -0.01076 0.00359 2.00977 A7 1.88346 0.00330 -0.00562 0.02581 0.02124 1.90471 A8 1.88646 -0.00024 -0.00055 -0.00383 -0.00156 1.88490 A9 2.04233 -0.00260 -0.00944 -0.01814 -0.03393 2.00840 A10 1.85928 -0.00081 0.01051 -0.00974 -0.00009 1.85919 A11 1.91299 -0.00162 0.00474 -0.01170 -0.00473 1.90826 A12 1.87113 0.00205 0.00270 0.01762 0.02140 1.89253 A13 1.84629 0.00352 -0.00158 0.02656 0.02579 1.87208 A14 1.92186 0.00009 0.00216 -0.00026 0.00187 1.92373 A15 2.02171 -0.00567 -0.01320 -0.04149 -0.05665 1.96506 A16 1.87463 -0.00114 0.00831 -0.00580 0.00204 1.87667 A17 1.88371 -0.00008 0.01464 -0.00327 0.01303 1.89674 A18 1.90904 0.00347 -0.00752 0.02583 0.01741 1.92646 A19 2.01397 0.00115 0.00590 0.00228 0.00750 2.02147 A20 2.18238 -0.00174 -0.00309 -0.00391 -0.00767 2.17471 A21 2.08682 0.00059 -0.00075 0.00138 -0.00005 2.08677 A22 2.12708 0.00012 -0.00375 0.00140 -0.00257 2.12451 A23 2.12484 -0.00013 -0.00426 0.00029 -0.00419 2.12065 A24 2.03107 0.00003 0.00813 -0.00094 0.00696 2.03803 D1 -0.01355 0.00082 -0.00989 0.02766 0.01749 0.00394 D2 3.11517 0.00110 -0.02186 0.06211 0.04055 -3.12746 D3 3.12632 -0.00009 0.00652 -0.07369 -0.06813 3.05819 D4 -0.02814 0.00019 -0.00544 -0.03924 -0.04507 -0.07321 D5 1.99387 -0.00036 0.03598 -0.01015 0.02450 2.01836 D6 -2.28495 0.00026 0.04514 -0.01032 0.03456 -2.25040 D7 -0.17215 0.00097 0.04163 -0.00264 0.03829 -0.13385 D8 -1.16009 -0.00008 0.02469 0.02299 0.04669 -1.11340 D9 0.84428 0.00054 0.03384 0.02282 0.05675 0.90103 D10 2.95708 0.00125 0.03033 0.03050 0.06048 3.01757 D11 -3.13445 0.00063 0.06876 0.08244 0.15032 -2.98413 D12 -1.11403 0.00126 0.07867 0.08994 0.16803 -0.94601 D13 1.06321 0.00162 0.05925 0.09239 0.15014 1.21335 D14 0.99777 -0.00050 0.07969 0.07111 0.15095 1.14873 D15 3.01819 0.00013 0.08960 0.07861 0.16866 -3.09634 D16 -1.08774 0.00048 0.07018 0.08105 0.15077 -0.93697 D17 -1.01362 0.00017 0.06373 0.07904 0.14187 -0.87174 D18 1.00680 0.00079 0.07363 0.08654 0.15958 1.16638 D19 -3.09913 0.00115 0.05421 0.08899 0.14169 -2.95744 D20 0.62288 0.00124 -0.03199 -0.04880 -0.08055 0.54233 D21 -2.52367 0.00019 0.00714 -0.10638 -0.09887 -2.62253 D22 -1.44210 0.00038 -0.03266 -0.05426 -0.08690 -1.52900 D23 1.69454 -0.00068 0.00646 -0.11184 -0.10521 1.58933 D24 2.80671 -0.00009 -0.04664 -0.05944 -0.10654 2.70017 D25 -0.33983 -0.00115 -0.00751 -0.11702 -0.12485 -0.46469 D26 0.01700 0.00095 -0.03759 0.04459 0.00709 0.02409 D27 -3.10255 0.00000 -0.01683 0.00291 -0.01384 -3.11638 D28 -3.12974 -0.00015 0.00346 -0.01521 -0.01184 -3.14158 D29 0.03390 -0.00110 0.02421 -0.05689 -0.03277 0.00113 Item Value Threshold Converged? Maximum Force 0.005675 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.282429 0.001800 NO RMS Displacement 0.111411 0.001200 NO Predicted change in Energy=-1.712550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203834 -0.094769 -1.397621 2 1 0 2.842288 -0.910288 -1.682093 3 1 0 1.635557 -0.216709 -0.500628 4 6 0 2.204718 1.034664 -2.079062 5 1 0 2.854135 1.130671 -2.932207 6 6 0 1.367281 2.255590 -1.767813 7 1 0 2.024166 3.079813 -1.501975 8 1 0 0.853903 2.550987 -2.677558 9 6 0 0.320493 2.061917 -0.660364 10 1 0 -0.308041 2.948402 -0.652126 11 1 0 -0.313800 1.214597 -0.888932 12 6 0 0.945411 1.898335 0.707929 13 1 0 1.874242 2.418476 0.864167 14 6 0 0.417824 1.197596 1.693753 15 1 0 -0.507993 0.664811 1.575979 16 1 0 0.893493 1.133565 2.653164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074066 0.000000 3 H 1.068833 1.825680 0.000000 4 C 1.319084 2.084927 2.093163 0.000000 5 H 2.068707 2.393416 3.035282 1.076483 0.000000 6 C 2.522112 3.493676 2.791055 1.512890 2.198178 7 H 3.181375 4.077091 3.467098 2.132666 2.556084 8 H 3.234282 4.114006 3.606958 2.117104 2.466388 9 C 2.956657 4.029564 2.635725 2.572597 3.528148 10 H 4.015740 5.086736 3.717318 3.465904 4.301426 11 H 2.883000 3.886533 2.449370 2.791365 3.770653 12 C 3.160607 4.147133 2.531862 3.177908 4.181282 13 H 3.397164 4.301305 2.977220 3.269060 4.126874 14 C 3.796924 4.660207 2.880701 4.177759 5.228727 15 H 4.095518 4.931567 3.111942 4.566718 5.643108 16 H 4.431102 5.173934 3.510029 4.911523 5.919501 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.085566 1.741025 0.000000 9 C 1.536137 2.155672 2.143079 0.000000 10 H 2.128720 2.485699 2.368634 1.086728 0.000000 11 H 2.163823 3.053021 2.519653 1.082831 1.749910 12 C 2.536711 2.728237 3.449036 1.513112 2.126859 13 H 2.685304 2.461396 3.688152 2.205780 2.709672 14 C 3.742092 4.041751 4.596758 2.509660 3.015849 15 H 4.150683 4.660243 4.848195 2.763969 3.196751 16 H 4.585679 4.725620 5.516090 3.488501 3.957557 11 12 13 14 15 11 H 0.000000 12 C 2.145477 0.000000 13 H 3.051263 1.075957 0.000000 14 C 2.684366 1.319558 2.073623 0.000000 15 H 2.532935 2.094630 3.042542 1.074648 0.000000 16 H 3.743069 2.090816 2.411094 1.072768 1.828722 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 -1.361079 1.395988 -0.169360 2 1 0 -2.008408 2.251778 -0.122398 3 1 0 -0.333257 1.580047 -0.397633 4 6 0 -1.806649 0.192998 0.137665 5 1 0 -2.834676 0.075682 0.434671 6 6 0 -0.991101 -1.081207 0.126733 7 1 0 -0.925406 -1.470824 1.139351 8 1 0 -1.532774 -1.821144 -0.454245 9 6 0 0.422674 -0.944224 -0.458240 10 1 0 0.830389 -1.946958 -0.554515 11 1 0 0.376931 -0.514134 -1.450939 12 6 0 1.341512 -0.130499 0.426687 13 1 0 1.147889 -0.189601 1.483428 14 6 0 2.348429 0.601616 -0.010758 15 1 0 2.573105 0.685214 -1.058327 16 1 0 2.983482 1.141906 0.664243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8968437 2.4062584 1.8815161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8480889343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688153798 A.U. after 12 cycles Convg = 0.5269D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006006981 0.003972763 -0.001600740 2 1 -0.001211969 -0.000543641 -0.000302510 3 1 -0.002498960 -0.002631686 -0.001209500 4 6 0.000474056 -0.003526701 0.003443239 5 1 -0.001097239 0.000277930 -0.000927127 6 6 -0.000000655 -0.002692783 -0.004238152 7 1 0.000222971 0.000704967 -0.000027230 8 1 0.000122145 0.000932869 -0.001073725 9 6 0.001636069 0.002869033 0.001949717 10 1 -0.000810322 0.000137650 0.001172490 11 1 -0.000542118 -0.000249805 -0.000332110 12 6 -0.004105327 -0.001747393 0.005128215 13 1 0.000023349 0.000610845 -0.000044828 14 6 0.002295471 0.002704611 -0.003016205 15 1 0.000022710 -0.000538019 0.000457133 16 1 -0.000537162 -0.000280640 0.000621334 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006981 RMS 0.002102169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004012270 RMS 0.001199839 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.14D-03 DEPred=-1.71D-03 R= 6.65D-01 SS= 1.41D+00 RLast= 5.96D-01 DXNew= 3.8824D+00 1.7872D+00 Trust test= 6.65D-01 RLast= 5.96D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00312 0.00611 0.01281 0.01797 Eigenvalues --- 0.02675 0.02688 0.02733 0.03389 0.03738 Eigenvalues --- 0.04798 0.05110 0.05371 0.05947 0.09201 Eigenvalues --- 0.09784 0.12979 0.14188 0.15634 0.15998 Eigenvalues --- 0.16002 0.16018 0.16095 0.17428 0.21847 Eigenvalues --- 0.22043 0.27010 0.28344 0.28849 0.35997 Eigenvalues --- 0.36608 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37248 0.37319 0.40362 Eigenvalues --- 0.53597 0.67773 RFO step: Lambda=-8.59342853D-04 EMin= 2.40300977D-03 Quartic linear search produced a step of -0.17988. Iteration 1 RMS(Cart)= 0.04520082 RMS(Int)= 0.00128249 Iteration 2 RMS(Cart)= 0.00180387 RMS(Int)= 0.00011739 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00011739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 -0.00023 0.00019 -0.00066 -0.00047 2.02922 R2 2.01980 0.00189 0.00187 0.00193 0.00374 2.02354 R3 2.49271 -0.00362 -0.00208 -0.00420 -0.00620 2.48651 R4 4.78453 0.00283 -0.03997 0.16947 0.12933 4.91386 R5 2.03426 0.00010 0.00021 0.00036 0.00057 2.03483 R6 2.85895 0.00042 -0.00028 0.00201 0.00189 2.86084 R7 2.05408 0.00066 0.00081 0.00207 0.00288 2.05696 R8 2.05142 0.00110 0.00070 0.00319 0.00388 2.05531 R9 2.90288 0.00401 0.00337 0.00901 0.01245 2.91533 R10 2.05362 0.00059 0.00107 0.00103 0.00210 2.05572 R11 2.04625 0.00058 0.00046 0.00227 0.00272 2.04898 R12 2.85937 0.00117 0.00135 -0.00010 0.00129 2.86066 R13 2.03326 0.00031 0.00037 0.00082 0.00119 2.03446 R14 2.49360 -0.00316 -0.00072 -0.00704 -0.00776 2.48585 R15 2.03079 0.00020 0.00008 0.00087 0.00096 2.03175 R16 2.02724 0.00033 0.00020 0.00073 0.00094 2.02817 A1 2.03946 0.00029 0.00237 -0.00457 -0.00244 2.03702 A2 2.10935 0.00130 0.00229 0.00446 0.00652 2.11587 A3 2.13127 -0.00137 -0.00410 0.00247 -0.00159 2.12968 A4 2.07852 0.00068 0.00111 0.00086 0.00173 2.08025 A5 2.19486 0.00019 -0.00047 0.01010 0.00999 2.20485 A6 2.00977 -0.00087 -0.00065 -0.01084 -0.01172 1.99805 A7 1.90471 -0.00036 -0.00382 -0.00114 -0.00499 1.89972 A8 1.88490 0.00016 0.00028 0.00564 0.00563 1.89053 A9 2.00840 0.00032 0.00610 0.00194 0.00842 2.01682 A10 1.85919 -0.00033 0.00002 -0.00742 -0.00732 1.85187 A11 1.90826 -0.00026 0.00085 -0.00937 -0.00866 1.89960 A12 1.89253 0.00043 -0.00385 0.00985 0.00584 1.89837 A13 1.87208 0.00051 -0.00464 0.01619 0.01145 1.88353 A14 1.92373 -0.00153 -0.00034 -0.00976 -0.01003 1.91370 A15 1.96506 0.00332 0.01019 0.00492 0.01520 1.98025 A16 1.87667 0.00018 -0.00037 -0.00373 -0.00403 1.87264 A17 1.89674 -0.00153 -0.00234 -0.00239 -0.00506 1.89168 A18 1.92646 -0.00103 -0.00313 -0.00490 -0.00791 1.91855 A19 2.02147 -0.00083 -0.00135 -0.00385 -0.00521 2.01626 A20 2.17471 0.00112 0.00138 0.00533 0.00669 2.18140 A21 2.08677 -0.00030 0.00001 -0.00127 -0.00128 2.08549 A22 2.12451 0.00030 0.00046 0.00210 0.00254 2.12705 A23 2.12065 0.00063 0.00075 0.00330 0.00404 2.12468 A24 2.03803 -0.00093 -0.00125 -0.00539 -0.00666 2.03137 D1 0.00394 -0.00087 -0.00315 -0.00427 -0.00738 -0.00343 D2 -3.12746 -0.00128 -0.00729 -0.01984 -0.02718 3.12854 D3 3.05819 0.00238 0.01225 0.02857 0.04092 3.09912 D4 -0.07321 0.00197 0.00811 0.01300 0.02112 -0.05209 D5 2.01836 0.00020 -0.00441 0.03390 0.02959 2.04795 D6 -2.25040 -0.00030 -0.00622 0.02757 0.02134 -2.22906 D7 -0.13385 0.00059 -0.00689 0.04576 0.03890 -0.09495 D8 -1.11340 -0.00021 -0.00840 0.01882 0.01053 -1.10287 D9 0.90103 -0.00070 -0.01021 0.01249 0.00228 0.90330 D10 3.01757 0.00019 -0.01088 0.03068 0.01985 3.03741 D11 -2.98413 -0.00042 -0.02704 0.02742 0.00048 -2.98366 D12 -0.94601 -0.00073 -0.03022 0.02698 -0.00324 -0.94925 D13 1.21335 -0.00082 -0.02701 0.01687 -0.01016 1.20319 D14 1.14873 0.00003 -0.02715 0.03491 0.00784 1.15656 D15 -3.09634 -0.00029 -0.03034 0.03447 0.00412 -3.09221 D16 -0.93697 -0.00038 -0.02712 0.02436 -0.00280 -0.93978 D17 -0.87174 0.00032 -0.02552 0.04337 0.01801 -0.85373 D18 1.16638 0.00001 -0.02870 0.04293 0.01430 1.18068 D19 -2.95744 -0.00008 -0.02549 0.03281 0.00737 -2.95007 D20 0.54233 0.00102 0.01449 0.06924 0.08369 0.62601 D21 -2.62253 0.00077 0.01778 0.07976 0.09750 -2.52504 D22 -1.52900 -0.00063 0.01563 0.04765 0.06331 -1.46569 D23 1.58933 -0.00088 0.01893 0.05817 0.07712 1.66644 D24 2.70017 0.00066 0.01916 0.05642 0.07561 2.77579 D25 -0.46469 0.00041 0.02246 0.06695 0.08942 -0.37527 D26 0.02409 0.00040 -0.00128 0.00542 0.00414 0.02823 D27 -3.11638 0.00033 0.00249 -0.01342 -0.01094 -3.12732 D28 -3.14158 0.00013 0.00213 0.01628 0.01841 -3.12317 D29 0.00113 0.00007 0.00589 -0.00256 0.00334 0.00447 Item Value Threshold Converged? Maximum Force 0.004012 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.185172 0.001800 NO RMS Displacement 0.045445 0.001200 NO Predicted change in Energy=-5.213625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.194505 -0.109075 -1.395818 2 1 0 2.819269 -0.934092 -1.682345 3 1 0 1.588587 -0.244416 -0.523361 4 6 0 2.211401 1.023951 -2.064629 5 1 0 2.867420 1.123438 -2.912688 6 6 0 1.372081 2.249793 -1.773579 7 1 0 2.033088 3.075753 -1.517285 8 1 0 0.865024 2.542425 -2.690192 9 6 0 0.321653 2.086995 -0.655497 10 1 0 -0.311160 2.971828 -0.659389 11 1 0 -0.313431 1.235552 -0.873116 12 6 0 0.927612 1.939420 0.723853 13 1 0 1.818609 2.516465 0.903259 14 6 0 0.441424 1.183380 1.684292 15 1 0 -0.436147 0.578823 1.541690 16 1 0 0.907572 1.127420 2.649417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073817 0.000000 3 H 1.070810 1.825781 0.000000 4 C 1.315804 2.085564 2.090971 0.000000 5 H 2.067075 2.397810 3.035675 1.076784 0.000000 6 C 2.526528 3.498543 2.798393 1.513889 2.191412 7 H 3.191228 4.089522 3.494137 2.131026 2.540628 8 H 3.236259 4.113514 3.603496 2.123635 2.464268 9 C 2.979660 4.052095 2.656702 2.585897 3.536139 10 H 4.038891 5.109035 3.737883 3.483136 4.312455 11 H 2.893265 3.895641 2.435222 2.799867 3.780243 12 C 3.208482 4.198242 2.600303 3.203409 4.201561 13 H 3.510059 4.426400 3.116187 3.345182 4.195471 14 C 3.772374 4.633798 2.868504 4.148812 5.198199 15 H 4.002810 4.825044 3.006943 4.495908 5.572400 16 H 4.421430 5.164163 3.523100 4.892127 5.897290 6 7 8 9 10 6 C 0.000000 7 H 1.088498 0.000000 8 H 1.087621 1.739116 0.000000 9 C 1.542727 2.156230 2.154681 0.000000 10 H 2.143840 2.498456 2.385782 1.087840 0.000000 11 H 2.163439 3.050811 2.529514 1.084272 1.749382 12 C 2.555592 2.745183 3.467454 1.513794 2.124566 13 H 2.726896 2.493559 3.717915 2.203416 2.680511 14 C 3.736339 4.045314 4.600277 2.511071 3.042658 15 H 4.129508 4.657157 4.843305 2.770646 3.253743 16 H 4.586762 4.735419 5.524082 3.490924 3.979365 11 12 13 14 15 11 H 0.000000 12 C 2.141478 0.000000 13 H 3.056442 1.076588 0.000000 14 C 2.666994 1.315453 2.069726 0.000000 15 H 2.505522 2.092826 3.040719 1.075153 0.000000 16 H 3.729716 2.089867 2.410084 1.073263 1.825814 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 -1.369312 1.400502 -0.155701 2 1 0 -2.019006 2.254135 -0.107840 3 1 0 -0.351494 1.585166 -0.432436 4 6 0 -1.800677 0.196636 0.154090 5 1 0 -2.823978 0.069069 0.464002 6 6 0 -0.993612 -1.083509 0.112417 7 1 0 -0.929405 -1.491619 1.119468 8 1 0 -1.543371 -1.815245 -0.475160 9 6 0 0.431394 -0.953366 -0.464149 10 1 0 0.835647 -1.955827 -0.586811 11 1 0 0.386445 -0.501242 -1.448633 12 6 0 1.370861 -0.164962 0.423202 13 1 0 1.229508 -0.297730 1.482180 14 6 0 2.321693 0.635361 -0.007866 15 1 0 2.485770 0.808888 -1.056161 16 1 0 2.967804 1.160440 0.669426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7970579 2.4134392 1.8762419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4682925793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688750180 A.U. after 11 cycles Convg = 0.3744D-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 0.001199870 -0.000092223 0.000772762 2 1 -0.000077636 0.000164778 0.000019570 3 1 -0.000218483 -0.001702335 -0.001262526 4 6 -0.000728034 0.000320044 -0.000584203 5 1 -0.000162536 0.000081108 -0.000223412 6 6 0.000594508 0.000787438 0.000854861 7 1 0.000122568 0.000018144 -0.000373176 8 1 0.000029971 -0.000639683 0.000480502 9 6 -0.000825620 -0.000707909 0.000281350 10 1 0.000587113 0.000033190 -0.000255777 11 1 -0.000694636 0.000488314 -0.000073420 12 6 0.001699075 0.001001822 -0.001050084 13 1 -0.000479683 0.001007636 0.000219440 14 6 -0.000374623 -0.001383398 0.000665708 15 1 -0.000220397 0.000266646 0.000311274 16 1 -0.000451455 0.000356428 0.000217131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702335 RMS 0.000676284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001856804 RMS 0.000439170 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.96D-04 DEPred=-5.21D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 2.57D-01 DXNew= 3.8824D+00 7.7098D-01 Trust test= 1.14D+00 RLast= 2.57D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00269 0.00608 0.01246 0.01676 Eigenvalues --- 0.02578 0.02678 0.02811 0.03056 0.03717 Eigenvalues --- 0.04733 0.05236 0.05353 0.06044 0.09472 Eigenvalues --- 0.09870 0.13108 0.14371 0.15779 0.16001 Eigenvalues --- 0.16017 0.16020 0.16126 0.17441 0.22008 Eigenvalues --- 0.22545 0.27051 0.28409 0.29225 0.36020 Eigenvalues --- 0.36804 0.37209 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37316 0.37437 0.40651 Eigenvalues --- 0.55807 0.68568 RFO step: Lambda=-4.09245478D-04 EMin= 2.37866183D-03 Quartic linear search produced a step of 0.28492. Iteration 1 RMS(Cart)= 0.04096626 RMS(Int)= 0.00106937 Iteration 2 RMS(Cart)= 0.00123760 RMS(Int)= 0.00005647 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02922 -0.00018 -0.00013 -0.00040 -0.00053 2.02869 R2 2.02354 0.00011 0.00106 -0.00083 0.00026 2.02379 R3 2.48651 0.00027 -0.00177 0.00012 -0.00167 2.48484 R4 4.91386 0.00186 0.03685 0.11738 0.15428 5.06814 R5 2.03483 0.00008 0.00016 0.00051 0.00068 2.03550 R6 2.86084 -0.00045 0.00054 -0.00169 -0.00119 2.85964 R7 2.05696 0.00000 0.00082 0.00043 0.00125 2.05822 R8 2.05531 -0.00059 0.00111 -0.00110 0.00000 2.05531 R9 2.91533 -0.00017 0.00355 0.00022 0.00375 2.91908 R10 2.05572 -0.00031 0.00060 -0.00082 -0.00022 2.05549 R11 2.04898 0.00004 0.00078 0.00061 0.00138 2.05036 R12 2.86066 -0.00019 0.00037 -0.00055 -0.00019 2.86046 R13 2.03446 0.00018 0.00034 0.00069 0.00103 2.03549 R14 2.48585 0.00170 -0.00221 0.00394 0.00173 2.48757 R15 2.03175 -0.00001 0.00027 0.00025 0.00053 2.03227 R16 2.02817 -0.00002 0.00027 0.00008 0.00035 2.02852 A1 2.03702 0.00013 -0.00069 -0.00376 -0.00457 2.03245 A2 2.11587 0.00003 0.00186 -0.00203 -0.00029 2.11558 A3 2.12968 -0.00014 -0.00045 0.00599 0.00534 2.13502 A4 2.08025 0.00012 0.00049 -0.00253 -0.00199 2.07826 A5 2.20485 0.00008 0.00285 0.00773 0.01045 2.21529 A6 1.99805 -0.00020 -0.00334 -0.00517 -0.00847 1.98958 A7 1.89972 -0.00039 -0.00142 -0.00286 -0.00429 1.89543 A8 1.89053 -0.00022 0.00160 -0.00651 -0.00488 1.88565 A9 2.01682 0.00060 0.00240 0.00773 0.00998 2.02680 A10 1.85187 0.00014 -0.00209 0.00015 -0.00196 1.84991 A11 1.89960 0.00026 -0.00247 0.00574 0.00332 1.90292 A12 1.89837 -0.00043 0.00166 -0.00487 -0.00319 1.89518 A13 1.88353 -0.00044 0.00326 -0.00812 -0.00486 1.87867 A14 1.91370 0.00044 -0.00286 0.00741 0.00455 1.91825 A15 1.98025 -0.00033 0.00433 -0.00165 0.00261 1.98286 A16 1.87264 -0.00014 -0.00115 -0.00239 -0.00353 1.86911 A17 1.89168 0.00024 -0.00144 -0.00211 -0.00358 1.88811 A18 1.91855 0.00022 -0.00225 0.00636 0.00408 1.92263 A19 2.01626 -0.00004 -0.00149 -0.00296 -0.00452 2.01174 A20 2.18140 -0.00030 0.00191 0.00152 0.00335 2.18475 A21 2.08549 0.00033 -0.00036 0.00122 0.00078 2.08627 A22 2.12705 0.00016 0.00072 0.00183 0.00241 2.12946 A23 2.12468 0.00008 0.00115 0.00153 0.00253 2.12721 A24 2.03137 -0.00023 -0.00190 -0.00295 -0.00499 2.02638 D1 -0.00343 -0.00005 -0.00210 0.00023 -0.00187 -0.00530 D2 3.12854 0.00007 -0.00774 0.00414 -0.00362 3.12492 D3 3.09912 0.00060 0.01166 0.00650 0.01815 3.11727 D4 -0.05209 0.00073 0.00602 0.01040 0.01640 -0.03570 D5 2.04795 0.00014 0.00843 0.02663 0.03501 2.08296 D6 -2.22906 -0.00001 0.00608 0.02186 0.02793 -2.20113 D7 -0.09495 -0.00033 0.01108 0.01580 0.02687 -0.06808 D8 -1.10287 0.00026 0.00300 0.03039 0.03336 -1.06951 D9 0.90330 0.00011 0.00065 0.02561 0.02628 0.92958 D10 3.03741 -0.00021 0.00565 0.01956 0.02522 3.06263 D11 -2.98366 -0.00002 0.00014 0.00054 0.00068 -2.98297 D12 -0.94925 -0.00020 -0.00092 -0.00286 -0.00380 -0.95305 D13 1.20319 0.00019 -0.00290 0.00983 0.00689 1.21008 D14 1.15656 -0.00014 0.00223 -0.00574 -0.00349 1.15307 D15 -3.09221 -0.00032 0.00118 -0.00914 -0.00797 -3.10018 D16 -0.93978 0.00007 -0.00080 0.00355 0.00272 -0.93706 D17 -0.85373 -0.00022 0.00513 -0.00637 -0.00123 -0.85496 D18 1.18068 -0.00040 0.00407 -0.00977 -0.00571 1.17497 D19 -2.95007 -0.00001 0.00210 0.00292 0.00498 -2.94509 D20 0.62601 0.00009 0.02384 0.06520 0.08904 0.71505 D21 -2.52504 -0.00065 0.02778 0.03884 0.06663 -2.45841 D22 -1.46569 0.00069 0.01804 0.07794 0.09598 -1.36971 D23 1.66644 -0.00006 0.02197 0.05158 0.07357 1.74001 D24 2.77579 0.00060 0.02154 0.07849 0.10001 2.87580 D25 -0.37527 -0.00015 0.02548 0.05212 0.07760 -0.29766 D26 0.02823 0.00002 0.00118 -0.00353 -0.00233 0.02590 D27 -3.12732 0.00090 -0.00312 0.03277 0.02967 -3.09765 D28 -3.12317 -0.00076 0.00525 -0.03088 -0.02565 3.13437 D29 0.00447 0.00013 0.00095 0.00542 0.00635 0.01082 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.174201 0.001800 NO RMS Displacement 0.041038 0.001200 NO Predicted change in Energy=-2.395081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184265 -0.130822 -1.411462 2 1 0 2.811345 -0.951165 -1.705206 3 1 0 1.553016 -0.293361 -0.561738 4 6 0 2.214322 1.014774 -2.056224 5 1 0 2.885863 1.128309 -2.890715 6 6 0 1.377790 2.242428 -1.768082 7 1 0 2.044887 3.067366 -1.521644 8 1 0 0.873184 2.529609 -2.687768 9 6 0 0.320800 2.098459 -0.650861 10 1 0 -0.301679 2.990267 -0.669123 11 1 0 -0.326425 1.253440 -0.861271 12 6 0 0.916844 1.966818 0.734297 13 1 0 1.758106 2.608648 0.935662 14 6 0 0.465261 1.172441 1.681850 15 1 0 -0.375735 0.520442 1.526360 16 1 0 0.905666 1.150007 2.660538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073535 0.000000 3 H 1.070946 1.823079 0.000000 4 C 1.314918 2.084362 2.093330 0.000000 5 H 2.065391 2.394827 3.036735 1.077141 0.000000 6 C 2.531777 3.501153 2.813573 1.513257 2.185372 7 H 3.203119 4.095088 3.529567 2.127820 2.518241 8 H 3.228898 4.103375 3.598796 2.119487 2.460835 9 C 3.003449 4.076109 2.692044 2.595157 3.540859 10 H 4.058594 5.128282 3.772750 3.486673 4.308455 11 H 2.919325 3.926590 2.452471 2.817848 3.801723 12 C 3.257411 4.249110 2.681945 3.221310 4.209613 13 H 3.632533 4.555850 3.271991 3.420519 4.254926 14 C 3.771213 4.635296 2.892313 4.130045 5.173936 15 H 3.950765 4.771386 2.956773 4.448333 5.524316 16 H 4.456065 5.206367 3.589628 4.896805 5.893900 6 7 8 9 10 6 C 0.000000 7 H 1.089162 0.000000 8 H 1.087622 1.738366 0.000000 9 C 1.544713 2.160907 2.154067 0.000000 10 H 2.141866 2.497821 2.380638 1.087721 0.000000 11 H 2.169044 3.057702 2.530565 1.085003 1.747599 12 C 2.559362 2.751901 3.468309 1.513691 2.121753 13 H 2.754812 2.516152 3.730761 2.200727 2.638880 14 C 3.725536 4.043308 4.593677 2.513945 3.069164 15 H 4.110162 4.651512 4.832744 2.777695 3.305399 16 H 4.585734 4.739698 5.523470 3.493850 3.991351 11 12 13 14 15 11 H 0.000000 12 C 2.144870 0.000000 13 H 3.067708 1.077133 0.000000 14 C 2.664732 1.316367 2.071458 0.000000 15 H 2.498099 2.095263 3.043486 1.075432 0.000000 16 H 3.732544 2.092297 2.414432 1.073447 1.823376 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 -1.397797 1.397631 -0.148051 2 1 0 -2.062379 2.238015 -0.080491 3 1 0 -0.397481 1.605145 -0.469349 4 6 0 -1.797112 0.185812 0.169834 5 1 0 -2.809274 0.040127 0.508266 6 6 0 -0.980954 -1.086803 0.104383 7 1 0 -0.917111 -1.510446 1.105744 8 1 0 -1.532060 -1.810046 -0.492378 9 6 0 0.443713 -0.952085 -0.477263 10 1 0 0.841124 -1.955647 -0.611671 11 1 0 0.399984 -0.492274 -1.459043 12 6 0 1.393379 -0.183854 0.416726 13 1 0 1.312276 -0.401717 1.468474 14 6 0 2.300427 0.674227 -0.000144 15 1 0 2.420461 0.916100 -1.041125 16 1 0 2.974520 1.161171 0.678659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7291474 2.4093170 1.8686852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0717145699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689029489 A.U. after 11 cycles Convg = 0.3154D-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 -0.000573859 -0.001255057 0.000837472 2 1 0.000301237 0.000146038 -0.000034701 3 1 0.000220241 -0.000592738 -0.000572738 4 6 -0.000142318 0.001156217 -0.001137097 5 1 0.000130003 -0.000131751 0.000079563 6 6 0.000194156 0.000808587 0.001025103 7 1 -0.000508683 -0.000303948 0.000087450 8 1 -0.000116936 -0.000373940 0.000374630 9 6 -0.000186581 -0.001529128 0.000027388 10 1 0.000433446 0.000186970 -0.000093125 11 1 0.000260492 0.000426413 -0.000010319 12 6 0.000835127 0.001157876 -0.000476646 13 1 -0.000215462 0.000006626 0.000052244 14 6 -0.001574396 0.000540202 0.000666118 15 1 0.000393218 -0.000074177 -0.000421253 16 1 0.000550312 -0.000168190 -0.000404089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574396 RMS 0.000608079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001211167 RMS 0.000355737 Search for a local minimum. Step number 10 out of a maximum of 79 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 8 9 10 DE= -2.79D-04 DEPred=-2.40D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 2.74D-01 DXNew= 3.8824D+00 8.2148D-01 Trust test= 1.17D+00 RLast= 2.74D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00247 0.00587 0.01209 0.01556 Eigenvalues --- 0.02480 0.02690 0.02889 0.03370 0.03743 Eigenvalues --- 0.04807 0.05237 0.05602 0.06046 0.09518 Eigenvalues --- 0.09993 0.13216 0.14588 0.15862 0.16001 Eigenvalues --- 0.16016 0.16019 0.16285 0.17430 0.22013 Eigenvalues --- 0.22666 0.27410 0.28464 0.29663 0.36009 Eigenvalues --- 0.37017 0.37210 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37309 0.37375 0.37495 0.41100 Eigenvalues --- 0.55834 0.70069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.68387666D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27192 -0.27192 Iteration 1 RMS(Cart)= 0.04451689 RMS(Int)= 0.00101673 Iteration 2 RMS(Cart)= 0.00142541 RMS(Int)= 0.00011071 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00011071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02869 0.00007 -0.00014 0.00036 0.00022 2.02891 R2 2.02379 -0.00018 0.00007 -0.00009 0.00004 2.02383 R3 2.48484 0.00121 -0.00046 0.00096 0.00042 2.48525 R4 5.06814 0.00079 0.04195 0.11886 0.16099 5.22913 R5 2.03550 0.00001 0.00018 0.00014 0.00033 2.03583 R6 2.85964 -0.00005 -0.00032 0.00006 -0.00042 2.85922 R7 2.05822 -0.00052 0.00034 -0.00121 -0.00087 2.05735 R8 2.05531 -0.00036 0.00000 -0.00028 -0.00028 2.05503 R9 2.91908 -0.00121 0.00102 -0.00299 -0.00204 2.91704 R10 2.05549 -0.00009 -0.00006 -0.00018 -0.00025 2.05525 R11 2.05036 -0.00049 0.00038 -0.00108 -0.00071 2.04965 R12 2.86046 -0.00088 -0.00005 -0.00315 -0.00325 2.85721 R13 2.03549 -0.00015 0.00028 -0.00042 -0.00014 2.03534 R14 2.48757 -0.00008 0.00047 -0.00183 -0.00136 2.48621 R15 2.03227 -0.00020 0.00014 -0.00045 -0.00031 2.03196 R16 2.02852 -0.00014 0.00009 -0.00028 -0.00018 2.02834 A1 2.03245 0.00020 -0.00124 -0.00123 -0.00241 2.03004 A2 2.11558 -0.00025 -0.00008 -0.00203 -0.00204 2.11354 A3 2.13502 0.00005 0.00145 0.00333 0.00456 2.13957 A4 2.07826 -0.00008 -0.00054 -0.00218 -0.00251 2.07575 A5 2.21529 -0.00020 0.00284 0.00259 0.00502 2.22031 A6 1.98958 0.00028 -0.00230 -0.00042 -0.00252 1.98706 A7 1.89543 0.00023 -0.00117 0.00141 0.00032 1.89575 A8 1.88565 -0.00016 -0.00133 -0.00058 -0.00171 1.88393 A9 2.02680 0.00027 0.00272 0.00042 0.00270 2.02950 A10 1.84991 0.00019 -0.00053 0.00174 0.00115 1.85106 A11 1.90292 -0.00035 0.00090 -0.00304 -0.00197 1.90094 A12 1.89518 -0.00018 -0.00087 0.00023 -0.00056 1.89462 A13 1.87867 -0.00024 -0.00132 -0.00202 -0.00332 1.87535 A14 1.91825 0.00018 0.00124 0.00171 0.00298 1.92123 A15 1.98286 -0.00039 0.00071 -0.00362 -0.00304 1.97983 A16 1.86911 0.00008 -0.00096 0.00236 0.00140 1.87051 A17 1.88811 0.00006 -0.00097 -0.00124 -0.00214 1.88596 A18 1.92263 0.00032 0.00111 0.00297 0.00406 1.92669 A19 2.01174 0.00040 -0.00123 0.00070 -0.00055 2.01119 A20 2.18475 -0.00073 0.00091 -0.00157 -0.00068 2.18407 A21 2.08627 0.00033 0.00021 0.00112 0.00131 2.08758 A22 2.12946 -0.00021 0.00065 -0.00104 -0.00055 2.12891 A23 2.12721 -0.00025 0.00069 -0.00092 -0.00040 2.12681 A24 2.02638 0.00048 -0.00136 0.00254 0.00101 2.02739 D1 -0.00530 0.00018 -0.00051 0.00236 0.00184 -0.00346 D2 3.12492 0.00024 -0.00098 0.00086 -0.00011 3.12482 D3 3.11727 0.00002 0.00493 0.00687 0.01172 3.12898 D4 -0.03570 0.00009 0.00446 0.00536 0.00977 -0.02593 D5 2.08296 -0.00004 0.00952 0.04527 0.05468 2.13764 D6 -2.20113 0.00022 0.00759 0.04773 0.05530 -2.14583 D7 -0.06808 0.00004 0.00731 0.04786 0.05509 -0.01299 D8 -1.06951 0.00002 0.00907 0.04382 0.05281 -1.01669 D9 0.92958 0.00028 0.00715 0.04628 0.05344 0.98302 D10 3.06263 0.00010 0.00686 0.04641 0.05323 3.11586 D11 -2.98297 0.00004 0.00019 0.00639 0.00652 -2.97645 D12 -0.95305 0.00010 -0.00103 0.00898 0.00791 -0.94514 D13 1.21008 0.00037 0.00187 0.01156 0.01331 1.22339 D14 1.15307 -0.00018 -0.00095 0.00666 0.00573 1.15880 D15 -3.10018 -0.00012 -0.00217 0.00925 0.00711 -3.09307 D16 -0.93706 0.00015 0.00074 0.01183 0.01252 -0.92454 D17 -0.85496 -0.00013 -0.00033 0.00609 0.00572 -0.84924 D18 1.17497 -0.00006 -0.00155 0.00869 0.00710 1.18207 D19 -2.94509 0.00021 0.00135 0.01127 0.01250 -2.93259 D20 0.71505 -0.00021 0.02421 0.02204 0.04628 0.76133 D21 -2.45841 -0.00029 0.01812 0.03139 0.04954 -2.40887 D22 -1.36971 0.00029 0.02610 0.02769 0.05378 -1.31593 D23 1.74001 0.00022 0.02001 0.03704 0.05704 1.79705 D24 2.87580 -0.00001 0.02720 0.02393 0.05110 2.92689 D25 -0.29766 -0.00009 0.02110 0.03328 0.05436 -0.24330 D26 0.02590 0.00041 -0.00063 0.01110 0.01047 0.03636 D27 -3.09765 -0.00046 0.00807 -0.02853 -0.02046 -3.11811 D28 3.13437 0.00032 -0.00697 0.02081 0.01383 -3.13499 D29 0.01082 -0.00054 0.00173 -0.01882 -0.01710 -0.00628 Item Value Threshold Converged? Maximum Force 0.001211 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.143811 0.001800 NO RMS Displacement 0.044981 0.001200 NO Predicted change in Energy=-1.036777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155122 -0.151617 -1.426995 2 1 0 2.793520 -0.965471 -1.714772 3 1 0 1.477616 -0.342225 -0.619764 4 6 0 2.221542 1.011993 -2.036251 5 1 0 2.933535 1.142627 -2.834126 6 6 0 1.380582 2.239024 -1.759740 7 1 0 2.043693 3.066527 -1.513169 8 1 0 0.881722 2.518637 -2.684704 9 6 0 0.316619 2.102495 -0.649721 10 1 0 -0.308238 2.991939 -0.685720 11 1 0 -0.325230 1.251830 -0.851754 12 6 0 0.906028 1.999687 0.738832 13 1 0 1.710362 2.684750 0.948084 14 6 0 0.490612 1.178295 1.678871 15 1 0 -0.304980 0.474994 1.509740 16 1 0 0.935006 1.164176 2.655803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073651 0.000000 3 H 1.070965 1.821834 0.000000 4 C 1.315140 2.083476 2.096131 0.000000 5 H 2.064222 2.390949 3.037743 1.077314 0.000000 6 C 2.534916 3.502457 2.823439 1.513036 2.183588 7 H 3.221226 4.106080 3.569062 2.127524 2.497626 8 H 3.214597 4.090813 3.578211 2.117920 2.475009 9 C 3.010859 4.084334 2.706560 2.596226 3.541359 10 H 4.061967 5.132343 3.782892 3.484811 4.306355 11 H 2.907355 3.922731 2.417661 2.818971 3.815924 12 C 3.298356 4.286603 2.767137 3.226020 4.196590 13 H 3.726096 4.646305 3.416854 3.459144 4.263731 14 C 3.766386 4.627735 2.927436 4.101940 5.131890 15 H 3.881901 4.698203 2.894872 4.386995 5.459202 16 H 4.459735 5.204940 3.645958 4.867618 5.842423 6 7 8 9 10 6 C 0.000000 7 H 1.088704 0.000000 8 H 1.087475 1.738636 0.000000 9 C 1.543632 2.158167 2.152597 0.000000 10 H 2.138344 2.494357 2.374017 1.087591 0.000000 11 H 2.169973 3.056533 2.534016 1.084629 1.748095 12 C 2.554476 2.739332 3.462730 1.511969 2.118573 13 H 2.764008 2.512893 3.729797 2.198753 2.615038 14 C 3.706919 4.020772 4.581514 2.511326 3.085249 15 H 4.079512 4.622801 4.814363 2.774601 3.339920 16 H 4.566274 4.714706 5.509847 3.491322 4.006513 11 12 13 14 15 11 H 0.000000 12 C 2.145985 0.000000 13 H 3.071858 1.077056 0.000000 14 C 2.659901 1.315648 2.071533 0.000000 15 H 2.486069 2.094165 3.043038 1.075269 0.000000 16 H 3.728114 2.091338 2.414462 1.073350 1.823732 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 1.422402 1.388485 0.152843 2 1 0 2.094720 2.219459 0.051863 3 1 0 0.449890 1.609387 0.543214 4 6 0 1.785873 0.174183 -0.197802 5 1 0 2.775464 0.020630 -0.594960 6 6 0 0.963828 -1.092056 -0.097008 7 1 0 0.884755 -1.534963 -1.088399 8 1 0 1.519574 -1.805009 0.507514 9 6 0 -0.452410 -0.941949 0.498426 10 1 0 -0.845435 -1.942857 0.661425 11 1 0 -0.399575 -0.456972 1.467149 12 6 0 -1.410962 -0.203999 -0.408578 13 1 0 -1.371253 -0.487779 -1.446818 14 6 0 -2.277546 0.704647 -0.015734 15 1 0 -2.345826 1.020679 1.009773 16 1 0 -2.949423 1.181560 -0.703640 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6768325 2.4167247 1.8734571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0490574785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689131490 A.U. after 13 cycles Convg = 0.5270D-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 -0.001008037 -0.001111970 0.000051011 2 1 0.000167212 0.000118889 0.000037103 3 1 0.000502335 0.000049560 -0.000000990 4 6 0.000428965 0.001053908 -0.000783723 5 1 0.000182766 -0.000142972 0.000219217 6 6 0.000090526 0.000306642 0.000601118 7 1 -0.000255066 -0.000285701 -0.000058742 8 1 -0.000057548 -0.000114174 0.000088506 9 6 -0.000357868 -0.000420230 0.000001211 10 1 -0.000092051 0.000046830 -0.000223681 11 1 0.000166254 0.000309458 0.000144223 12 6 0.000694836 0.000706495 -0.000704700 13 1 -0.000184729 0.000012192 0.000067560 14 6 0.000133858 -0.001420394 0.000576780 15 1 -0.000227797 0.000460942 -0.000036161 16 1 -0.000183659 0.000430524 0.000021269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420394 RMS 0.000458314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000819348 RMS 0.000236046 Search for a local minimum. Step number 11 out of a maximum of 79 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 9 10 11 DE= -1.02D-04 DEPred=-1.04D-04 R= 9.84D-01 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 3.8824D+00 7.4672D-01 Trust test= 9.84D-01 RLast= 2.49D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00252 0.00537 0.01199 0.01705 Eigenvalues --- 0.02506 0.02692 0.02901 0.03600 0.03972 Eigenvalues --- 0.04897 0.05218 0.05594 0.06077 0.09477 Eigenvalues --- 0.10012 0.13214 0.14593 0.15894 0.16000 Eigenvalues --- 0.16017 0.16019 0.16287 0.17410 0.22084 Eigenvalues --- 0.22506 0.27157 0.28459 0.29509 0.36052 Eigenvalues --- 0.36970 0.37202 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37304 0.37374 0.37497 0.41181 Eigenvalues --- 0.55859 0.69563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.06119923D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91990 0.25287 -0.17277 Iteration 1 RMS(Cart)= 0.01281637 RMS(Int)= 0.00009941 Iteration 2 RMS(Cart)= 0.00012418 RMS(Int)= 0.00002452 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002452 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02891 0.00000 -0.00011 0.00010 -0.00001 2.02889 R2 2.02383 -0.00024 0.00004 -0.00087 -0.00082 2.02301 R3 2.48525 0.00076 -0.00032 0.00182 0.00148 2.48673 R4 5.22913 0.00025 0.01376 0.02939 0.04319 5.27232 R5 2.03583 -0.00006 0.00009 -0.00022 -0.00013 2.03570 R6 2.85922 0.00004 -0.00017 0.00058 0.00037 2.85959 R7 2.05735 -0.00039 0.00029 -0.00143 -0.00115 2.05621 R8 2.05503 -0.00008 0.00002 -0.00010 -0.00008 2.05495 R9 2.91704 -0.00019 0.00081 -0.00158 -0.00078 2.91626 R10 2.05525 0.00010 -0.00002 0.00014 0.00012 2.05537 R11 2.04965 -0.00037 0.00030 -0.00134 -0.00104 2.04861 R12 2.85721 -0.00007 0.00023 -0.00088 -0.00067 2.85654 R13 2.03534 -0.00012 0.00019 -0.00056 -0.00037 2.03497 R14 2.48621 0.00082 0.00041 0.00054 0.00095 2.48717 R15 2.03196 -0.00013 0.00012 -0.00044 -0.00033 2.03164 R16 2.02834 -0.00006 0.00007 -0.00022 -0.00014 2.02819 A1 2.03004 0.00013 -0.00060 -0.00021 -0.00081 2.02924 A2 2.11354 -0.00010 0.00011 -0.00150 -0.00139 2.11215 A3 2.13957 -0.00004 0.00056 0.00165 0.00214 2.14171 A4 2.07575 -0.00004 -0.00014 -0.00143 -0.00153 2.07422 A5 2.22031 -0.00036 0.00140 -0.00106 0.00025 2.22056 A6 1.98706 0.00040 -0.00126 0.00245 0.00123 1.98829 A7 1.89575 -0.00005 -0.00077 0.00099 0.00023 1.89598 A8 1.88393 -0.00017 -0.00071 0.00030 -0.00036 1.88358 A9 2.02950 0.00041 0.00151 -0.00144 -0.00003 2.02947 A10 1.85106 0.00010 -0.00043 0.00070 0.00026 1.85132 A11 1.90094 -0.00016 0.00073 -0.00175 -0.00098 1.89996 A12 1.89462 -0.00015 -0.00051 0.00141 0.00092 1.89554 A13 1.87535 -0.00018 -0.00057 0.00106 0.00050 1.87585 A14 1.92123 0.00025 0.00055 0.00047 0.00102 1.92225 A15 1.97983 -0.00023 0.00069 -0.00399 -0.00333 1.97650 A16 1.87051 -0.00006 -0.00072 0.00024 -0.00048 1.87003 A17 1.88596 0.00021 -0.00045 0.00212 0.00170 1.88766 A18 1.92669 0.00002 0.00038 0.00038 0.00075 1.92743 A19 2.01119 0.00011 -0.00074 0.00089 0.00014 2.01133 A20 2.18407 -0.00013 0.00063 -0.00082 -0.00020 2.18387 A21 2.08758 0.00001 0.00003 -0.00008 -0.00007 2.08751 A22 2.12891 -0.00015 0.00046 -0.00129 -0.00084 2.12807 A23 2.12681 -0.00012 0.00047 -0.00098 -0.00053 2.12629 A24 2.02739 0.00027 -0.00094 0.00238 0.00142 2.02882 D1 -0.00346 0.00015 -0.00047 0.00308 0.00260 -0.00086 D2 3.12482 0.00016 -0.00062 -0.00105 -0.00166 3.12315 D3 3.12898 -0.00041 0.00220 -0.00577 -0.00359 3.12539 D4 -0.02593 -0.00040 0.00205 -0.00989 -0.00785 -0.03378 D5 2.13764 0.00005 0.00167 0.02182 0.02346 2.16111 D6 -2.14583 0.00005 0.00040 0.02330 0.02370 -2.12213 D7 -0.01299 0.00000 0.00023 0.02439 0.02460 0.01161 D8 -1.01669 0.00006 0.00153 0.01785 0.01936 -0.99733 D9 0.98302 0.00006 0.00026 0.01933 0.01959 1.00262 D10 3.11586 0.00002 0.00009 0.02042 0.02050 3.13636 D11 -2.97645 0.00010 -0.00040 0.00216 0.00175 -2.97470 D12 -0.94514 0.00005 -0.00129 0.00329 0.00200 -0.94314 D13 1.22339 0.00010 0.00012 0.00122 0.00132 1.22471 D14 1.15880 0.00000 -0.00106 0.00332 0.00226 1.16106 D15 -3.09307 -0.00005 -0.00195 0.00445 0.00251 -3.09057 D16 -0.92454 0.00000 -0.00053 0.00237 0.00182 -0.92272 D17 -0.84924 0.00004 -0.00067 0.00266 0.00198 -0.84726 D18 1.18207 0.00000 -0.00155 0.00379 0.00223 1.18430 D19 -2.93259 0.00004 -0.00014 0.00172 0.00155 -2.93104 D20 0.76133 -0.00012 0.01168 -0.00898 0.00269 0.76402 D21 -2.40887 -0.00031 0.00754 -0.00965 -0.00209 -2.41096 D22 -1.31593 0.00011 0.01227 -0.00930 0.00297 -1.31296 D23 1.79705 -0.00009 0.00814 -0.00996 -0.00182 1.79524 D24 2.92689 0.00005 0.01319 -0.01103 0.00215 2.92905 D25 -0.24330 -0.00014 0.00905 -0.01169 -0.00264 -0.24594 D26 0.03636 -0.00029 -0.00124 -0.00645 -0.00769 0.02868 D27 -3.11811 0.00046 0.00676 0.00443 0.01119 -3.10692 D28 -3.13499 -0.00049 -0.00554 -0.00712 -0.01266 3.13553 D29 -0.00628 0.00026 0.00247 0.00375 0.00621 -0.00007 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.045454 0.001800 NO RMS Displacement 0.012830 0.001200 NO Predicted change in Energy=-2.514743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147018 -0.157778 -1.438556 2 1 0 2.790769 -0.967765 -1.725294 3 1 0 1.458416 -0.358419 -0.643818 4 6 0 2.226671 1.014257 -2.031550 5 1 0 2.953187 1.152035 -2.814908 6 6 0 1.380437 2.238411 -1.757316 7 1 0 2.039352 3.068140 -1.509649 8 1 0 0.882630 2.515410 -2.683581 9 6 0 0.315844 2.098784 -0.648862 10 1 0 -0.313899 2.984754 -0.687292 11 1 0 -0.321375 1.244862 -0.848841 12 6 0 0.908240 2.001813 0.738452 13 1 0 1.707532 2.693022 0.945800 14 6 0 0.497052 1.181308 1.681824 15 1 0 -0.301232 0.480218 1.517366 16 1 0 0.936870 1.178608 2.660838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073644 0.000000 3 H 1.070532 1.821004 0.000000 4 C 1.315923 2.083365 2.097679 0.000000 5 H 2.063944 2.388972 3.038000 1.077246 0.000000 6 C 2.535937 3.502802 2.826568 1.513231 2.184549 7 H 3.228496 4.110919 3.581683 2.127416 2.492038 8 H 3.208535 4.085561 3.570862 2.117794 2.482588 9 C 3.011459 4.085056 2.709861 2.596013 3.541704 10 H 4.061529 5.132136 3.784151 3.484879 4.308070 11 H 2.899677 3.917821 2.404205 2.818602 3.820575 12 C 3.307230 4.293291 2.789993 3.222799 4.186920 13 H 3.742374 4.659346 3.449672 3.457220 4.250791 14 C 3.775223 4.635526 2.950185 4.099833 5.123871 15 H 3.890815 4.708712 2.910393 4.389794 5.459962 16 H 4.478327 5.223219 3.681740 4.869199 5.835241 6 7 8 9 10 6 C 0.000000 7 H 1.088098 0.000000 8 H 1.087432 1.738284 0.000000 9 C 1.543219 2.156637 2.152883 0.000000 10 H 2.138401 2.494197 2.374266 1.087656 0.000000 11 H 2.169938 3.055166 2.535782 1.084077 1.747392 12 C 2.551040 2.733208 3.460455 1.511614 2.119562 13 H 2.760525 2.506003 3.726180 2.198377 2.615011 14 C 3.704797 4.015510 4.580967 2.511313 3.085898 15 H 4.079558 4.619360 4.815754 2.773641 3.336671 16 H 4.565087 4.709433 5.509337 3.490919 4.004568 11 12 13 14 15 11 H 0.000000 12 C 2.145793 0.000000 13 H 3.071542 1.076862 0.000000 14 C 2.660475 1.316151 2.071780 0.000000 15 H 2.486770 2.093987 3.042749 1.075096 0.000000 16 H 3.728997 2.091424 2.414275 1.073274 1.824328 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 1.433806 1.383988 0.158429 2 1 0 2.108806 2.211376 0.046552 3 1 0 0.470685 1.610249 0.567381 4 6 0 1.783217 0.169446 -0.208250 5 1 0 2.763777 0.014780 -0.626625 6 6 0 0.958299 -1.094075 -0.094700 7 1 0 0.873098 -1.543502 -1.081975 8 1 0 1.515335 -1.803944 0.512181 9 6 0 -0.454787 -0.935917 0.505049 10 1 0 -0.849468 -1.934401 0.678985 11 1 0 -0.398174 -0.442339 1.468583 12 6 0 -1.411705 -0.203592 -0.407631 13 1 0 -1.376200 -0.499134 -1.442535 14 6 0 -2.276480 0.710475 -0.021756 15 1 0 -2.347761 1.029354 1.002483 16 1 0 -2.954197 1.175614 -0.711873 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6760203 2.4122796 1.8735749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0121177314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689153279 A.U. after 10 cycles Convg = 0.5708D-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 -0.000165618 -0.000021559 -0.000336482 2 1 0.000091201 0.000037277 0.000006789 3 1 0.000021444 0.000108036 0.000146816 4 6 0.000004780 0.000004317 -0.000325323 5 1 0.000101113 -0.000016950 0.000139447 6 6 0.000077654 0.000050961 0.000277946 7 1 -0.000003735 -0.000019454 -0.000042473 8 1 -0.000064855 -0.000083157 -0.000004419 9 6 0.000056390 -0.000316498 -0.000124231 10 1 0.000030859 0.000050482 -0.000089065 11 1 -0.000040012 0.000017885 0.000094046 12 6 0.000006812 0.000262236 0.000095792 13 1 0.000083974 -0.000090479 -0.000002070 14 6 -0.000457541 0.000131527 0.000375239 15 1 0.000111251 -0.000068063 -0.000116359 16 1 0.000146283 -0.000046562 -0.000095653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457541 RMS 0.000150315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360247 RMS 0.000122423 Search for a local minimum. Step number 12 out of a maximum of 79 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 9 10 11 12 DE= -2.18D-05 DEPred=-2.51D-05 R= 8.66D-01 SS= 1.41D+00 RLast= 7.31D-02 DXNew= 3.8824D+00 2.1921D-01 Trust test= 8.66D-01 RLast= 7.31D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00248 0.00515 0.01237 0.01703 Eigenvalues --- 0.02473 0.02695 0.02899 0.03661 0.04607 Eigenvalues --- 0.04907 0.05217 0.05650 0.06124 0.09442 Eigenvalues --- 0.10009 0.13099 0.14589 0.15842 0.16001 Eigenvalues --- 0.16015 0.16019 0.16140 0.17321 0.22100 Eigenvalues --- 0.22339 0.26745 0.28414 0.29390 0.35664 Eigenvalues --- 0.37023 0.37211 0.37228 0.37230 0.37231 Eigenvalues --- 0.37233 0.37295 0.37384 0.37475 0.41608 Eigenvalues --- 0.55554 0.72337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.28465645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07232 0.01423 -0.14098 0.05444 Iteration 1 RMS(Cart)= 0.00357741 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02889 0.00002 0.00005 -0.00005 0.00000 2.02889 R2 2.02301 0.00011 -0.00007 0.00011 0.00004 2.02305 R3 2.48673 -0.00024 0.00023 -0.00015 0.00007 2.48681 R4 5.27232 0.00010 0.00866 0.00208 0.01075 5.28308 R5 2.03570 -0.00004 -0.00002 -0.00012 -0.00014 2.03556 R6 2.85959 -0.00009 0.00006 -0.00013 -0.00009 2.85950 R7 2.05621 -0.00003 -0.00023 0.00000 -0.00022 2.05598 R8 2.05495 0.00001 -0.00003 0.00007 0.00004 2.05499 R9 2.91626 0.00010 -0.00044 0.00047 0.00003 2.91629 R10 2.05537 0.00003 0.00000 0.00012 0.00012 2.05549 R11 2.04861 -0.00001 -0.00021 0.00005 -0.00016 2.04845 R12 2.85654 0.00015 -0.00032 0.00037 0.00004 2.85658 R13 2.03497 0.00000 -0.00010 0.00007 -0.00002 2.03495 R14 2.48717 0.00017 -0.00014 0.00048 0.00034 2.48751 R15 2.03164 -0.00002 -0.00008 -0.00001 -0.00009 2.03155 R16 2.02819 -0.00003 -0.00005 -0.00004 -0.00009 2.02810 A1 2.02924 0.00015 -0.00002 0.00031 0.00030 2.02954 A2 2.11215 0.00004 -0.00026 -0.00001 -0.00026 2.11189 A3 2.14171 -0.00019 0.00026 -0.00033 -0.00009 2.14162 A4 2.07422 0.00008 -0.00022 0.00000 -0.00020 2.07402 A5 2.22056 -0.00028 -0.00012 -0.00038 -0.00053 2.22003 A6 1.98829 0.00021 0.00033 0.00043 0.00078 1.98907 A7 1.89598 -0.00009 0.00028 0.00047 0.00076 1.89674 A8 1.88358 -0.00014 0.00009 -0.00104 -0.00093 1.88265 A9 2.02947 0.00034 -0.00031 0.00071 0.00036 2.02983 A10 1.85132 0.00006 0.00022 -0.00015 0.00007 1.85139 A11 1.89996 -0.00005 -0.00042 0.00100 0.00059 1.90056 A12 1.89554 -0.00014 0.00019 -0.00109 -0.00089 1.89464 A13 1.87585 -0.00027 0.00001 -0.00125 -0.00123 1.87461 A14 1.92225 0.00006 0.00008 0.00121 0.00129 1.92354 A15 1.97650 0.00036 -0.00065 0.00069 0.00003 1.97653 A16 1.87003 0.00005 0.00028 -0.00086 -0.00058 1.86944 A17 1.88766 -0.00005 0.00013 0.00016 0.00030 1.88796 A18 1.92743 -0.00017 0.00018 -0.00010 0.00008 1.92752 A19 2.01133 0.00007 0.00021 0.00023 0.00044 2.01177 A20 2.18387 -0.00006 -0.00026 -0.00009 -0.00034 2.18353 A21 2.08751 -0.00001 0.00007 -0.00014 -0.00007 2.08744 A22 2.12807 -0.00005 -0.00024 -0.00006 -0.00031 2.12776 A23 2.12629 -0.00006 -0.00021 -0.00018 -0.00039 2.12589 A24 2.02882 0.00011 0.00046 0.00025 0.00071 2.02953 D1 -0.00086 0.00004 0.00045 -0.00143 -0.00099 -0.00185 D2 3.12315 0.00010 0.00007 0.00268 0.00275 3.12590 D3 3.12539 -0.00019 -0.00023 -0.00433 -0.00457 3.12082 D4 -0.03378 -0.00013 -0.00061 -0.00022 -0.00084 -0.03461 D5 2.16111 0.00004 0.00452 0.00151 0.00603 2.16714 D6 -2.12213 -0.00001 0.00498 0.00104 0.00601 -2.11612 D7 0.01161 -0.00007 0.00508 -0.00072 0.00436 0.01597 D8 -0.99733 0.00009 0.00415 0.00545 0.00960 -0.98773 D9 1.00262 0.00005 0.00461 0.00498 0.00959 1.01220 D10 3.13636 -0.00001 0.00472 0.00322 0.00793 -3.13890 D11 -2.97470 0.00008 0.00065 0.00071 0.00136 -2.97334 D12 -0.94314 0.00002 0.00104 -0.00037 0.00066 -0.94248 D13 1.22471 0.00010 0.00087 0.00093 0.00179 1.22650 D14 1.16106 -0.00001 0.00085 -0.00124 -0.00039 1.16067 D15 -3.09057 -0.00007 0.00123 -0.00233 -0.00109 -3.09166 D16 -0.92272 0.00002 0.00107 -0.00103 0.00004 -0.92268 D17 -0.84726 0.00002 0.00070 -0.00101 -0.00031 -0.84757 D18 1.18430 -0.00004 0.00109 -0.00210 -0.00101 1.18329 D19 -2.93104 0.00004 0.00092 -0.00080 0.00012 -2.93092 D20 0.76402 -0.00019 -0.00065 -0.00437 -0.00501 0.75901 D21 -2.41096 -0.00017 0.00051 -0.00423 -0.00372 -2.41468 D22 -1.31296 -0.00004 -0.00036 -0.00334 -0.00370 -1.31666 D23 1.79524 -0.00002 0.00080 -0.00321 -0.00241 1.79283 D24 2.92905 0.00003 -0.00087 -0.00235 -0.00322 2.92583 D25 -0.24594 0.00005 0.00029 -0.00221 -0.00193 -0.24787 D26 0.02868 0.00012 0.00048 0.00130 0.00178 0.03046 D27 -3.10692 -0.00015 -0.00258 0.00000 -0.00258 -3.10950 D28 3.13553 0.00014 0.00168 0.00145 0.00313 3.13866 D29 -0.00007 -0.00013 -0.00138 0.00015 -0.00123 -0.00130 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.012458 0.001800 NO RMS Displacement 0.003577 0.001200 NO Predicted change in Energy=-3.743441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145452 -0.159013 -1.442688 2 1 0 2.791733 -0.967503 -1.727946 3 1 0 1.454482 -0.361358 -0.650410 4 6 0 2.227579 1.014705 -2.032089 5 1 0 2.959244 1.155272 -2.810040 6 6 0 1.380440 2.237930 -1.756777 7 1 0 2.038089 3.068836 -1.510214 8 1 0 0.881332 2.513445 -2.682812 9 6 0 0.316016 2.097140 -0.648285 10 1 0 -0.314404 2.982644 -0.688142 11 1 0 -0.321001 1.242902 -0.847103 12 6 0 0.908454 2.002269 0.739181 13 1 0 1.709719 2.691646 0.944939 14 6 0 0.495740 1.184201 1.684253 15 1 0 -0.302624 0.483153 1.520298 16 1 0 0.937261 1.181390 2.662448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073643 0.000000 3 H 1.070554 1.821191 0.000000 4 C 1.315962 2.083249 2.097681 0.000000 5 H 2.063797 2.388548 3.037841 1.077173 0.000000 6 C 2.535594 3.502483 2.825921 1.513182 2.184979 7 H 3.230340 4.111864 3.584145 2.127842 2.489940 8 H 3.205923 4.083920 3.567023 2.117083 2.485667 9 C 3.011336 4.084959 2.709303 2.596277 3.542168 10 H 4.060818 5.131564 3.783217 3.484344 4.307959 11 H 2.898875 3.918022 2.400975 2.819845 3.823717 12 C 3.310870 4.295697 2.795684 3.224176 4.185704 13 H 3.743913 4.658803 3.454146 3.455866 4.245188 14 C 3.782001 4.641608 2.959492 4.103558 5.125267 15 H 3.896760 4.714928 2.917635 4.393624 5.462907 16 H 4.484255 5.228037 3.690883 4.871487 5.834143 6 7 8 9 10 6 C 0.000000 7 H 1.087980 0.000000 8 H 1.087455 1.738256 0.000000 9 C 1.543235 2.157001 2.152253 0.000000 10 H 2.137539 2.493482 2.372476 1.087720 0.000000 11 H 2.170827 3.055987 2.535688 1.083994 1.747002 12 C 2.551101 2.733756 3.460069 1.511637 2.119851 13 H 2.759267 2.505570 3.725395 2.198684 2.617004 14 C 3.705904 4.016878 4.581138 2.511273 3.085286 15 H 4.080584 4.620465 4.815597 2.773161 3.335387 16 H 4.565329 4.710137 5.509021 3.490773 4.004702 11 12 13 14 15 11 H 0.000000 12 C 2.145809 0.000000 13 H 3.071498 1.076849 0.000000 14 C 2.660503 1.316331 2.071888 0.000000 15 H 2.486392 2.093935 3.042697 1.075050 0.000000 16 H 3.728801 2.091322 2.414001 1.073227 1.824652 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 1.438174 1.382351 0.159968 2 1 0 2.113287 2.209079 0.043987 3 1 0 0.476816 1.609638 0.572543 4 6 0 1.784117 0.167719 -0.209824 5 1 0 2.761356 0.012888 -0.635656 6 6 0 0.957080 -1.094172 -0.094230 7 1 0 0.871467 -1.546123 -1.080187 8 1 0 1.513250 -1.803001 0.514699 9 6 0 -0.455461 -0.933347 0.506136 10 1 0 -0.849805 -1.931658 0.682209 11 1 0 -0.399069 -0.438322 1.468847 12 6 0 -1.412573 -0.202809 -0.407809 13 1 0 -1.375014 -0.497476 -1.442877 14 6 0 -2.279126 0.710150 -0.022686 15 1 0 -2.350349 1.029999 1.001207 16 1 0 -2.955208 1.175627 -0.714104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6821998 2.4075493 1.8720957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9776520824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689157932 A.U. after 9 cycles Convg = 0.3551D-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 0.000039125 0.000120254 -0.000224933 2 1 -0.000000737 -0.000021802 -0.000022804 3 1 -0.000081428 0.000044501 0.000068111 4 6 0.000233668 0.000003972 0.000136261 5 1 -0.000033437 -0.000015056 -0.000042531 6 6 -0.000182417 -0.000181033 -0.000077567 7 1 0.000031690 -0.000036892 0.000030659 8 1 -0.000042687 0.000024797 -0.000028985 9 6 0.000085422 0.000020332 -0.000061935 10 1 0.000022174 0.000027738 0.000007558 11 1 0.000022282 -0.000053838 0.000012355 12 6 -0.000063960 0.000016031 0.000211169 13 1 0.000024176 -0.000029573 -0.000003089 14 6 -0.000095394 0.000096852 0.000030255 15 1 0.000009747 -0.000007045 -0.000020336 16 1 0.000031775 -0.000009241 -0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233668 RMS 0.000082144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328584 RMS 0.000080548 Search for a local minimum. Step number 13 out of a maximum of 79 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 9 10 11 12 13 DE= -4.65D-06 DEPred=-3.74D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 2.44D-02 DXNew= 3.8824D+00 7.3154D-02 Trust test= 1.24D+00 RLast= 2.44D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00228 0.00434 0.01366 0.01720 Eigenvalues --- 0.02464 0.02704 0.02909 0.03786 0.04548 Eigenvalues --- 0.04897 0.05149 0.05566 0.06064 0.09432 Eigenvalues --- 0.09997 0.13190 0.14568 0.15831 0.15972 Eigenvalues --- 0.16008 0.16019 0.16048 0.17103 0.21461 Eigenvalues --- 0.22487 0.25428 0.28336 0.29166 0.34526 Eigenvalues --- 0.37030 0.37210 0.37221 0.37230 0.37231 Eigenvalues --- 0.37234 0.37290 0.37478 0.37509 0.41235 Eigenvalues --- 0.55933 0.71697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.54409753D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13373 -0.05077 -0.06367 -0.05440 0.03511 Iteration 1 RMS(Cart)= 0.00406729 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02889 0.00002 0.00002 -0.00003 -0.00001 2.02888 R2 2.02305 0.00011 -0.00007 0.00008 0.00001 2.02307 R3 2.48681 -0.00024 0.00020 -0.00006 0.00014 2.48694 R4 5.28308 0.00006 0.00271 0.00170 0.00442 5.28749 R5 2.03556 0.00001 -0.00005 -0.00001 -0.00005 2.03551 R6 2.85950 -0.00006 0.00005 -0.00022 -0.00017 2.85933 R7 2.05598 0.00000 -0.00019 -0.00002 -0.00020 2.05578 R8 2.05499 0.00005 -0.00001 0.00007 0.00006 2.05506 R9 2.91629 0.00006 -0.00023 -0.00013 -0.00037 2.91592 R10 2.05549 0.00001 0.00003 -0.00001 0.00002 2.05551 R11 2.04845 0.00003 -0.00017 0.00010 -0.00007 2.04838 R12 2.85658 0.00013 -0.00011 0.00013 0.00002 2.85660 R13 2.03495 0.00000 -0.00007 0.00004 -0.00003 2.03492 R14 2.48751 -0.00004 0.00004 0.00020 0.00023 2.48774 R15 2.03155 0.00000 -0.00006 0.00002 -0.00004 2.03151 R16 2.02810 0.00000 -0.00004 -0.00001 -0.00005 2.02805 A1 2.02954 0.00008 0.00009 0.00009 0.00018 2.02972 A2 2.11189 0.00007 -0.00018 0.00015 -0.00003 2.11186 A3 2.14162 -0.00015 0.00007 -0.00023 -0.00016 2.14146 A4 2.07402 0.00009 -0.00013 0.00024 0.00011 2.07413 A5 2.22003 -0.00018 -0.00032 -0.00033 -0.00066 2.21936 A6 1.98907 0.00009 0.00045 0.00005 0.00051 1.98958 A7 1.89674 -0.00010 0.00028 -0.00023 0.00005 1.89679 A8 1.88265 -0.00004 -0.00002 0.00002 0.00001 1.88265 A9 2.02983 0.00022 -0.00025 0.00048 0.00022 2.03005 A10 1.85139 0.00004 0.00012 0.00005 0.00017 1.85156 A11 1.90056 -0.00006 -0.00016 0.00001 -0.00014 1.90041 A12 1.89464 -0.00008 0.00006 -0.00036 -0.00030 1.89434 A13 1.87461 -0.00013 -0.00002 -0.00065 -0.00066 1.87395 A14 1.92354 -0.00006 0.00016 0.00031 0.00046 1.92401 A15 1.97653 0.00033 -0.00042 0.00050 0.00008 1.97661 A16 1.86944 0.00007 0.00003 -0.00011 -0.00008 1.86936 A17 1.88796 -0.00010 0.00027 -0.00038 -0.00012 1.88785 A18 1.92752 -0.00012 0.00001 0.00026 0.00027 1.92779 A19 2.01177 0.00002 0.00022 0.00018 0.00040 2.01217 A20 2.18353 -0.00002 -0.00019 -0.00024 -0.00043 2.18310 A21 2.08744 0.00000 -0.00002 0.00006 0.00004 2.08749 A22 2.12776 -0.00001 -0.00021 0.00005 -0.00016 2.12760 A23 2.12589 -0.00001 -0.00019 -0.00007 -0.00026 2.12563 A24 2.02953 0.00002 0.00041 0.00002 0.00042 2.02995 D1 -0.00185 0.00001 0.00018 0.00120 0.00139 -0.00046 D2 3.12590 -0.00005 0.00035 -0.00260 -0.00225 3.12365 D3 3.12082 0.00000 -0.00132 0.00216 0.00083 3.12166 D4 -0.03461 -0.00005 -0.00115 -0.00165 -0.00280 -0.03742 D5 2.16714 0.00004 0.00258 0.00116 0.00374 2.17088 D6 -2.11612 0.00001 0.00286 0.00111 0.00397 -2.11215 D7 0.01597 0.00003 0.00274 0.00099 0.00373 0.01970 D8 -0.98773 -0.00002 0.00274 -0.00248 0.00025 -0.98748 D9 1.01220 -0.00004 0.00302 -0.00253 0.00048 1.01268 D10 -3.13890 -0.00003 0.00290 -0.00266 0.00024 -3.13865 D11 -2.97334 -0.00001 0.00043 -0.00025 0.00017 -2.97317 D12 -0.94248 -0.00003 0.00054 -0.00059 -0.00005 -0.94253 D13 1.22650 0.00000 0.00036 0.00035 0.00072 1.22721 D14 1.16067 0.00001 0.00037 -0.00031 0.00006 1.16073 D15 -3.09166 -0.00002 0.00048 -0.00064 -0.00016 -3.09182 D16 -0.92268 0.00002 0.00030 0.00030 0.00060 -0.92208 D17 -0.84757 0.00003 0.00028 -0.00018 0.00010 -0.84748 D18 1.18329 0.00000 0.00039 -0.00052 -0.00013 1.18316 D19 -2.93092 0.00004 0.00021 0.00043 0.00064 -2.93028 D20 0.75901 -0.00006 -0.00268 -0.00528 -0.00796 0.75106 D21 -2.41468 -0.00007 -0.00205 -0.00562 -0.00768 -2.42236 D22 -1.31666 -0.00004 -0.00258 -0.00452 -0.00710 -1.32375 D23 1.79283 -0.00005 -0.00195 -0.00486 -0.00682 1.78602 D24 2.92583 0.00001 -0.00278 -0.00430 -0.00708 2.91875 D25 -0.24787 -0.00001 -0.00215 -0.00465 -0.00680 -0.25467 D26 0.03046 0.00002 -0.00012 0.00069 0.00058 0.03103 D27 -3.10950 -0.00002 -0.00085 -0.00015 -0.00100 -3.11050 D28 3.13866 0.00001 0.00054 0.00034 0.00087 3.13953 D29 -0.00130 -0.00003 -0.00020 -0.00050 -0.00070 -0.00200 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.012728 0.001800 NO RMS Displacement 0.004068 0.001200 NO Predicted change in Energy=-1.557226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146465 -0.159146 -1.445953 2 1 0 2.792701 -0.967194 -1.732551 3 1 0 1.454952 -0.362794 -0.654476 4 6 0 2.229618 1.016004 -2.032514 5 1 0 2.961137 1.157851 -2.810331 6 6 0 1.380476 2.237521 -1.756274 7 1 0 2.036636 3.069380 -1.509433 8 1 0 0.880429 2.512574 -2.681980 9 6 0 0.316640 2.094570 -0.647765 10 1 0 -0.314923 2.979265 -0.687774 11 1 0 -0.319330 1.239562 -0.846429 12 6 0 0.909370 2.001016 0.739678 13 1 0 1.714349 2.686694 0.943199 14 6 0 0.492697 1.187614 1.687209 15 1 0 -0.308913 0.489889 1.525078 16 1 0 0.935208 1.184855 2.664926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073639 0.000000 3 H 1.070560 1.821295 0.000000 4 C 1.316034 2.083295 2.097661 0.000000 5 H 2.063904 2.388681 3.037872 1.077145 0.000000 6 C 2.535163 3.502163 2.825092 1.513094 2.185226 7 H 3.231017 4.112827 3.584568 2.127723 2.490177 8 H 3.204481 4.082522 3.564911 2.117035 2.486181 9 C 3.010747 4.084365 2.708216 2.596212 3.542245 10 H 4.059913 5.130636 3.781921 3.483878 4.307594 11 H 2.897578 3.916595 2.398430 2.820267 3.824271 12 C 3.312655 4.297571 2.798021 3.224647 4.186077 13 H 3.740799 4.655468 3.452424 3.451315 4.240381 14 C 3.790173 4.650588 2.968701 4.108854 5.130492 15 H 3.908599 4.728133 2.930655 4.401976 5.471304 16 H 4.491415 5.236353 3.699160 4.875443 5.838112 6 7 8 9 10 6 C 0.000000 7 H 1.087871 0.000000 8 H 1.087489 1.738308 0.000000 9 C 1.543041 2.156644 2.151886 0.000000 10 H 2.136880 2.492604 2.371397 1.087731 0.000000 11 H 2.170963 3.055877 2.535592 1.083957 1.746928 12 C 2.551010 2.733245 3.459808 1.511648 2.119784 13 H 2.756879 2.503142 3.723931 2.198947 2.619850 14 C 3.707834 4.017874 4.582103 2.511109 3.082662 15 H 4.083568 4.622080 4.817169 2.772645 3.330727 16 H 4.566550 4.710610 5.509559 3.490577 4.002915 11 12 13 14 15 11 H 0.000000 12 C 2.145984 0.000000 13 H 3.071288 1.076832 0.000000 14 C 2.661091 1.316455 2.072011 0.000000 15 H 2.487200 2.093936 3.042717 1.075027 0.000000 16 H 3.729138 2.091259 2.413902 1.073199 1.824848 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 1.442122 1.380990 0.160809 2 1 0 2.118735 2.206553 0.045300 3 1 0 0.481463 1.609448 0.574378 4 6 0 1.785278 0.166186 -0.211267 5 1 0 2.762155 0.009760 -0.637277 6 6 0 0.956255 -1.094120 -0.093781 7 1 0 0.869655 -1.547263 -1.078985 8 1 0 1.511315 -1.802972 0.516195 9 6 0 -0.455754 -0.930525 0.506587 10 1 0 -0.850819 -1.928341 0.683917 11 1 0 -0.398955 -0.434453 1.468693 12 6 0 -1.412363 -0.200645 -0.408429 13 1 0 -1.370407 -0.491634 -1.444350 14 6 0 -2.283321 0.708147 -0.022962 15 1 0 -2.358291 1.024675 1.001671 16 1 0 -2.958155 1.174031 -0.715281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6932257 2.4019047 1.8703323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9504496519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689159367 A.U. after 9 cycles Convg = 0.3740D-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 0.000179722 0.000240934 -0.000203099 2 1 0.000004750 -0.000027283 0.000008344 3 1 -0.000111936 0.000021401 0.000077485 4 6 -0.000042011 -0.000249524 0.000033507 5 1 0.000022591 0.000031494 0.000009684 6 6 -0.000120853 -0.000164040 -0.000130612 7 1 0.000052148 0.000042170 0.000029143 8 1 0.000012131 0.000020280 -0.000037827 9 6 0.000063192 0.000205768 -0.000035454 10 1 -0.000011912 0.000018458 0.000031463 11 1 0.000027184 -0.000069846 0.000013614 12 6 -0.000134615 -0.000185694 0.000312823 13 1 0.000000812 -0.000006972 -0.000006536 14 6 0.000099118 0.000123619 -0.000152783 15 1 -0.000011921 -0.000004262 0.000017565 16 1 -0.000028399 0.000003496 0.000032683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312823 RMS 0.000106096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000287289 RMS 0.000071666 Search for a local minimum. Step number 14 out of a maximum of 79 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 9 10 11 12 13 14 DE= -1.44D-06 DEPred=-1.56D-06 R= 9.22D-01 SS= 1.41D+00 RLast= 2.00D-02 DXNew= 3.8824D+00 6.0077D-02 Trust test= 9.22D-01 RLast= 2.00D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00219 0.00450 0.01623 0.01849 Eigenvalues --- 0.02440 0.02713 0.02966 0.03814 0.04234 Eigenvalues --- 0.04898 0.05297 0.05677 0.06327 0.09452 Eigenvalues --- 0.09932 0.13056 0.14489 0.15675 0.15975 Eigenvalues --- 0.16008 0.16018 0.16117 0.16943 0.20652 Eigenvalues --- 0.22825 0.24260 0.28255 0.29263 0.33689 Eigenvalues --- 0.37068 0.37208 0.37230 0.37231 0.37233 Eigenvalues --- 0.37279 0.37296 0.37451 0.37549 0.41005 Eigenvalues --- 0.57028 0.70014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.56340734D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93785 0.24792 -0.20707 -0.01102 0.03232 Iteration 1 RMS(Cart)= 0.00186200 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02888 0.00002 -0.00001 0.00004 0.00003 2.02892 R2 2.02307 0.00013 0.00002 0.00022 0.00024 2.02330 R3 2.48694 -0.00028 -0.00004 -0.00016 -0.00019 2.48675 R4 5.28749 0.00002 -0.00440 0.00192 -0.00249 5.28501 R5 2.03551 0.00001 -0.00003 0.00004 0.00001 2.03552 R6 2.85933 0.00001 0.00000 0.00002 0.00003 2.85936 R7 2.05578 0.00007 0.00002 0.00007 0.00009 2.05587 R8 2.05506 0.00003 0.00001 0.00005 0.00006 2.05512 R9 2.91592 0.00013 0.00011 -0.00003 0.00008 2.91601 R10 2.05551 0.00002 0.00003 0.00004 0.00007 2.05558 R11 2.04838 0.00004 0.00002 0.00003 0.00005 2.04843 R12 2.85660 0.00015 0.00013 0.00015 0.00028 2.85688 R13 2.03492 -0.00001 0.00001 -0.00003 -0.00002 2.03490 R14 2.48774 -0.00017 0.00007 -0.00025 -0.00017 2.48757 R15 2.03151 0.00001 0.00000 0.00000 0.00000 2.03151 R16 2.02805 0.00002 0.00000 0.00002 0.00002 2.02807 A1 2.02972 0.00004 0.00014 0.00009 0.00022 2.02994 A2 2.11186 0.00008 0.00005 0.00025 0.00029 2.11215 A3 2.14146 -0.00011 -0.00020 -0.00034 -0.00053 2.14093 A4 2.07413 0.00006 0.00007 0.00020 0.00026 2.07439 A5 2.21936 -0.00007 -0.00023 -0.00012 -0.00032 2.21904 A6 1.98958 0.00001 0.00017 -0.00007 0.00008 1.98966 A7 1.89679 -0.00005 0.00012 -0.00030 -0.00018 1.89661 A8 1.88265 -0.00003 -0.00011 0.00022 0.00009 1.88275 A9 2.03005 0.00010 -0.00003 0.00044 0.00044 2.03048 A10 1.85156 0.00001 -0.00004 0.00008 0.00004 1.85160 A11 1.90041 -0.00004 0.00020 -0.00052 -0.00033 1.90008 A12 1.89434 0.00000 -0.00015 0.00007 -0.00009 1.89426 A13 1.87395 -0.00005 -0.00009 -0.00005 -0.00014 1.87381 A14 1.92401 -0.00009 0.00009 -0.00045 -0.00036 1.92365 A15 1.97661 0.00029 0.00017 0.00081 0.00098 1.97759 A16 1.86936 0.00006 -0.00014 0.00032 0.00019 1.86955 A17 1.88785 -0.00009 0.00010 -0.00023 -0.00013 1.88771 A18 1.92779 -0.00012 -0.00015 -0.00041 -0.00056 1.92722 A19 2.01217 -0.00002 0.00007 0.00007 0.00014 2.01231 A20 2.18310 0.00003 -0.00001 -0.00016 -0.00017 2.18293 A21 2.08749 -0.00001 -0.00006 0.00008 0.00002 2.08751 A22 2.12760 0.00001 -0.00001 0.00000 -0.00001 2.12759 A23 2.12563 0.00002 -0.00003 0.00002 -0.00001 2.12562 A24 2.02995 -0.00003 0.00004 -0.00002 0.00002 2.02997 D1 -0.00046 -0.00001 -0.00038 0.00008 -0.00030 -0.00076 D2 3.12365 0.00002 0.00069 0.00069 0.00138 3.12503 D3 3.12166 -0.00001 -0.00120 -0.00018 -0.00138 3.12028 D4 -0.03742 0.00002 -0.00013 0.00043 0.00030 -0.03712 D5 2.17088 -0.00001 -0.00138 0.00036 -0.00101 2.16987 D6 -2.11215 -0.00004 -0.00142 0.00042 -0.00100 -2.11315 D7 0.01970 0.00000 -0.00173 0.00098 -0.00074 0.01896 D8 -0.98748 0.00002 -0.00035 0.00095 0.00060 -0.98688 D9 1.01268 -0.00001 -0.00039 0.00100 0.00060 1.01329 D10 -3.13865 0.00003 -0.00070 0.00156 0.00087 -3.13779 D11 -2.97317 -0.00001 -0.00001 -0.00041 -0.00041 -2.97358 D12 -0.94253 -0.00002 -0.00017 -0.00029 -0.00046 -0.94299 D13 1.22721 -0.00004 -0.00017 -0.00059 -0.00075 1.22647 D14 1.16073 0.00001 -0.00031 0.00009 -0.00023 1.16051 D15 -3.09182 0.00000 -0.00048 0.00021 -0.00027 -3.09209 D16 -0.92208 -0.00002 -0.00047 -0.00009 -0.00056 -0.92263 D17 -0.84748 0.00002 -0.00029 0.00023 -0.00005 -0.84753 D18 1.18316 0.00001 -0.00046 0.00036 -0.00010 1.18306 D19 -2.93028 -0.00001 -0.00046 0.00006 -0.00039 -2.93067 D20 0.75106 0.00002 -0.00199 -0.00023 -0.00222 0.74884 D21 -2.42236 0.00000 -0.00177 -0.00058 -0.00235 -2.42471 D22 -1.32375 -0.00004 -0.00205 -0.00051 -0.00256 -1.32631 D23 1.78602 -0.00005 -0.00183 -0.00087 -0.00269 1.78332 D24 2.91875 0.00001 -0.00186 -0.00054 -0.00240 2.91635 D25 -0.25467 0.00000 -0.00164 -0.00089 -0.00253 -0.25720 D26 0.03103 0.00000 0.00012 0.00001 0.00013 0.03117 D27 -3.11050 0.00003 0.00001 0.00054 0.00055 -3.10995 D28 3.13953 -0.00002 0.00035 -0.00035 0.00000 3.13953 D29 -0.00200 0.00002 0.00024 0.00018 0.00041 -0.00159 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006473 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-5.867207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.147627 -0.158798 -1.446747 2 1 0 2.794423 -0.966614 -1.732798 3 1 0 1.456926 -0.361802 -0.654225 4 6 0 2.229484 1.015959 -2.034050 5 1 0 2.960749 1.158346 -2.812013 6 6 0 1.380097 2.237111 -1.756868 7 1 0 2.036327 3.069083 -1.510387 8 1 0 0.879141 2.512256 -2.682095 9 6 0 0.317224 2.094272 -0.647360 10 1 0 -0.314165 2.979160 -0.686854 11 1 0 -0.318917 1.239314 -0.845841 12 6 0 0.909924 1.999957 0.740207 13 1 0 1.716665 2.683643 0.943408 14 6 0 0.491080 1.188205 1.688068 15 1 0 -0.312338 0.492494 1.526227 16 1 0 0.933264 1.185076 2.665941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073656 0.000000 3 H 1.070687 1.821542 0.000000 4 C 1.315933 2.083388 2.097377 0.000000 5 H 2.063973 2.389106 3.037825 1.077148 0.000000 6 C 2.534887 3.502107 2.824194 1.513110 2.185298 7 H 3.230425 4.112302 3.583251 2.127640 2.489920 8 H 3.204632 4.083137 3.564589 2.117143 2.486573 9 C 3.010932 4.084570 2.707631 2.596614 3.542584 10 H 4.060128 5.130931 3.781515 3.484143 4.307753 11 H 2.898214 3.917358 2.398730 2.820652 3.824735 12 C 3.312838 4.297398 2.796704 3.225832 4.187178 13 H 3.738722 4.652743 3.448859 3.451002 4.239984 14 C 3.792839 4.653058 2.970137 4.111676 5.133311 15 H 3.913334 4.733097 2.935045 4.405730 5.475107 16 H 4.493871 5.238567 3.700075 4.878392 5.841181 6 7 8 9 10 6 C 0.000000 7 H 1.087920 0.000000 8 H 1.087523 1.738401 0.000000 9 C 1.543084 2.156475 2.151884 0.000000 10 H 2.136841 2.492209 2.371279 1.087769 0.000000 11 H 2.170764 3.055626 2.535261 1.083985 1.747102 12 C 2.551997 2.734407 3.460570 1.511797 2.119844 13 H 2.757564 2.504367 3.724928 2.199167 2.620945 14 C 3.709196 4.019403 4.582796 2.511057 3.081590 15 H 4.084940 4.623425 4.817575 2.772458 3.328850 16 H 4.568115 4.712530 5.510519 3.490574 4.002006 11 12 13 14 15 11 H 0.000000 12 C 2.145735 0.000000 13 H 3.071009 1.076823 0.000000 14 C 2.660715 1.316363 2.071935 0.000000 15 H 2.486864 2.093848 3.042642 1.075029 0.000000 16 H 3.728741 2.091179 2.413824 1.073206 1.824867 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 1.442872 1.380894 0.160752 2 1 0 2.119082 2.206773 0.044988 3 1 0 0.481414 1.609031 0.572968 4 6 0 1.786463 0.166017 -0.210325 5 1 0 2.763358 0.009341 -0.636209 6 6 0 0.956754 -1.093919 -0.093505 7 1 0 0.870721 -1.546818 -1.078924 8 1 0 1.510999 -1.803168 0.516810 9 6 0 -0.455872 -0.930302 0.505514 10 1 0 -0.851218 -1.928211 0.681920 11 1 0 -0.399559 -0.434703 1.467925 12 6 0 -1.412435 -0.199447 -0.409018 13 1 0 -1.368861 -0.487733 -1.445619 14 6 0 -2.285128 0.706985 -0.022237 15 1 0 -2.361718 1.020765 1.003123 16 1 0 -2.960138 1.173356 -0.714069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6977448 2.3995177 1.8691524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9316163563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689159994 A.U. after 9 cycles Convg = 0.2820D-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 0.000139523 0.000143423 -0.000028069 2 1 -0.000030914 -0.000021254 -0.000009202 3 1 -0.000068925 -0.000021546 -0.000008878 4 6 0.000014436 -0.000108398 0.000090739 5 1 -0.000025780 0.000011742 -0.000029322 6 6 -0.000066804 -0.000065272 -0.000084102 7 1 0.000049246 0.000028911 -0.000006872 8 1 0.000017132 0.000019930 -0.000004902 9 6 -0.000003534 0.000093089 -0.000035426 10 1 -0.000003645 -0.000016123 0.000025888 11 1 -0.000012413 -0.000031329 0.000003481 12 6 -0.000022038 -0.000076445 0.000108895 13 1 0.000000635 0.000006560 -0.000005091 14 6 0.000042370 0.000058279 -0.000060849 15 1 -0.000006719 -0.000012079 0.000020328 16 1 -0.000022570 -0.000009487 0.000023381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143423 RMS 0.000052084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117534 RMS 0.000028783 Search for a local minimum. Step number 15 out of a maximum of 79 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 9 10 11 12 13 14 15 DE= -6.27D-07 DEPred=-5.87D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.44D-03 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00205 0.00439 0.01673 0.01870 Eigenvalues --- 0.02401 0.02711 0.03059 0.03849 0.04773 Eigenvalues --- 0.05164 0.05372 0.06066 0.06493 0.09467 Eigenvalues --- 0.10152 0.13297 0.13920 0.15883 0.15981 Eigenvalues --- 0.16008 0.16034 0.16387 0.16771 0.20437 Eigenvalues --- 0.22609 0.24584 0.28068 0.29361 0.32305 Eigenvalues --- 0.36987 0.37199 0.37230 0.37231 0.37233 Eigenvalues --- 0.37274 0.37297 0.37419 0.37669 0.39263 Eigenvalues --- 0.56892 0.62732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10198988D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24687 -0.11337 -0.26930 0.10758 0.02821 Iteration 1 RMS(Cart)= 0.00150622 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02892 0.00000 0.00001 -0.00002 -0.00001 2.02890 R2 2.02330 0.00004 0.00008 -0.00001 0.00007 2.02337 R3 2.48675 -0.00012 -0.00008 -0.00004 -0.00012 2.48663 R4 5.28501 0.00001 -0.00270 0.00067 -0.00204 5.28297 R5 2.03552 0.00001 0.00002 -0.00001 0.00001 2.03553 R6 2.85936 0.00000 -0.00001 0.00000 -0.00001 2.85935 R7 2.05587 0.00005 0.00006 0.00008 0.00014 2.05601 R8 2.05512 0.00000 0.00002 -0.00005 -0.00003 2.05509 R9 2.91601 0.00007 -0.00001 0.00013 0.00012 2.91613 R10 2.05558 -0.00001 0.00000 -0.00004 -0.00004 2.05555 R11 2.04843 0.00003 0.00005 0.00002 0.00008 2.04851 R12 2.85688 0.00008 0.00009 0.00016 0.00025 2.85713 R13 2.03490 0.00000 0.00001 0.00000 0.00000 2.03490 R14 2.48757 -0.00004 -0.00008 0.00009 0.00001 2.48758 R15 2.03151 0.00001 0.00002 0.00001 0.00002 2.03153 R16 2.02807 0.00001 0.00001 0.00002 0.00003 2.02810 A1 2.02994 -0.00001 0.00006 -0.00010 -0.00004 2.02990 A2 2.11215 0.00003 0.00014 0.00006 0.00021 2.11236 A3 2.14093 -0.00003 -0.00020 0.00005 -0.00015 2.14078 A4 2.07439 0.00002 0.00015 0.00003 0.00018 2.07457 A5 2.21904 0.00000 -0.00010 0.00005 -0.00005 2.21899 A6 1.98966 -0.00002 -0.00005 -0.00008 -0.00013 1.98952 A7 1.89661 -0.00003 -0.00015 -0.00008 -0.00023 1.89637 A8 1.88275 0.00001 0.00016 -0.00011 0.00005 1.88279 A9 2.03048 0.00001 0.00009 0.00000 0.00009 2.03058 A10 1.85160 -0.00001 0.00002 -0.00017 -0.00016 1.85144 A11 1.90008 0.00002 -0.00015 0.00027 0.00011 1.90020 A12 1.89426 0.00001 0.00003 0.00007 0.00011 1.89436 A13 1.87381 0.00000 0.00003 0.00012 0.00015 1.87396 A14 1.92365 -0.00002 -0.00023 0.00017 -0.00007 1.92359 A15 1.97759 0.00007 0.00034 0.00000 0.00034 1.97793 A16 1.86955 0.00001 0.00013 -0.00016 -0.00003 1.86952 A17 1.88771 -0.00003 -0.00014 -0.00006 -0.00019 1.88752 A18 1.92722 -0.00003 -0.00013 -0.00007 -0.00021 1.92702 A19 2.01231 -0.00002 0.00002 -0.00004 -0.00001 2.01229 A20 2.18293 0.00002 -0.00005 0.00001 -0.00004 2.18290 A21 2.08751 0.00000 0.00002 0.00002 0.00004 2.08755 A22 2.12759 0.00001 0.00004 0.00003 0.00007 2.12766 A23 2.12562 0.00002 0.00003 0.00009 0.00012 2.12575 A24 2.02997 -0.00003 -0.00008 -0.00012 -0.00020 2.02977 D1 -0.00076 -0.00002 0.00017 -0.00061 -0.00043 -0.00119 D2 3.12503 -0.00004 -0.00029 -0.00023 -0.00051 3.12452 D3 3.12028 0.00005 0.00049 0.00054 0.00104 3.12132 D4 -0.03712 0.00004 0.00003 0.00092 0.00096 -0.03616 D5 2.16987 0.00001 -0.00123 0.00038 -0.00085 2.16902 D6 -2.11315 -0.00001 -0.00120 0.00008 -0.00113 -2.11428 D7 0.01896 0.00001 -0.00097 0.00009 -0.00088 0.01808 D8 -0.98688 0.00000 -0.00167 0.00074 -0.00092 -0.98780 D9 1.01329 -0.00002 -0.00164 0.00044 -0.00120 1.01209 D10 -3.13779 -0.00001 -0.00141 0.00045 -0.00096 -3.13874 D11 -2.97358 -0.00001 -0.00031 -0.00022 -0.00054 -2.97412 D12 -0.94299 -0.00001 -0.00027 -0.00026 -0.00052 -0.94351 D13 1.22647 -0.00002 -0.00037 -0.00023 -0.00060 1.22587 D14 1.16051 0.00001 -0.00006 -0.00033 -0.00039 1.16012 D15 -3.09209 0.00001 -0.00001 -0.00036 -0.00038 -3.09247 D16 -0.92263 0.00000 -0.00011 -0.00034 -0.00045 -0.92308 D17 -0.84753 0.00000 -0.00001 -0.00031 -0.00032 -0.84785 D18 1.18306 0.00000 0.00003 -0.00034 -0.00031 1.18275 D19 -2.93067 0.00000 -0.00007 -0.00031 -0.00038 -2.93105 D20 0.74884 0.00001 -0.00101 -0.00116 -0.00216 0.74667 D21 -2.42471 0.00000 -0.00104 -0.00135 -0.00239 -2.42711 D22 -1.32631 -0.00002 -0.00116 -0.00126 -0.00243 -1.32874 D23 1.78332 -0.00003 -0.00120 -0.00146 -0.00265 1.78067 D24 2.91635 0.00001 -0.00116 -0.00100 -0.00216 2.91419 D25 -0.25720 0.00000 -0.00120 -0.00119 -0.00239 -0.25959 D26 0.03117 0.00000 0.00008 0.00023 0.00031 0.03148 D27 -3.10995 0.00002 0.00004 0.00047 0.00050 -3.10945 D28 3.13953 -0.00001 0.00005 0.00003 0.00007 3.13960 D29 -0.00159 0.00001 0.00000 0.00026 0.00026 -0.00133 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005277 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-1.683373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148966 -0.158283 -1.446769 2 1 0 2.795404 -0.966210 -1.733294 3 1 0 1.458574 -0.361309 -0.653934 4 6 0 2.229617 1.016150 -2.034738 5 1 0 2.959843 1.158642 -2.813666 6 6 0 1.379932 2.237006 -1.757185 7 1 0 2.036228 3.069111 -1.511009 8 1 0 0.878677 2.512178 -2.682221 9 6 0 0.317486 2.093921 -0.647211 10 1 0 -0.313899 2.978818 -0.686021 11 1 0 -0.318815 1.239043 -0.845749 12 6 0 0.910367 1.998966 0.740376 13 1 0 1.718638 2.681003 0.943047 14 6 0 0.489801 1.188724 1.688774 15 1 0 -0.315130 0.494618 1.527478 16 1 0 0.931824 1.185284 2.666736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073650 0.000000 3 H 1.070723 1.821547 0.000000 4 C 1.315867 2.083443 2.097265 0.000000 5 H 2.064029 2.389401 3.037844 1.077154 0.000000 6 C 2.534793 3.502102 2.823931 1.513105 2.185209 7 H 3.230001 4.112125 3.582743 2.127519 2.489954 8 H 3.204893 4.083319 3.564710 2.117161 2.486080 9 C 3.010986 4.084612 2.707449 2.596741 3.542643 10 H 4.060276 5.131061 3.781420 3.484332 4.307818 11 H 2.898911 3.917810 2.399381 2.820972 3.824756 12 C 3.312319 4.297054 2.795627 3.226083 4.187805 13 H 3.736034 4.650203 3.445816 3.449643 4.239229 14 C 3.794586 4.655114 2.971432 4.113549 5.135559 15 H 3.917167 4.737306 2.938911 4.408755 5.478312 16 H 4.495279 5.240431 3.700847 4.880239 5.843660 6 7 8 9 10 6 C 0.000000 7 H 1.087992 0.000000 8 H 1.087506 1.738343 0.000000 9 C 1.543148 2.156669 2.152008 0.000000 10 H 2.136993 2.492359 2.371666 1.087748 0.000000 11 H 2.170803 3.055806 2.535249 1.084026 1.747099 12 C 2.552443 2.735235 3.461006 1.511927 2.119798 13 H 2.757373 2.504772 3.725131 2.199276 2.621786 14 C 3.710237 4.020684 4.583486 2.511155 3.080588 15 H 4.086338 4.624857 4.818432 2.772588 3.327285 16 H 4.569244 4.714029 5.511334 3.490741 4.001195 11 12 13 14 15 11 H 0.000000 12 C 2.145731 0.000000 13 H 3.070872 1.076825 0.000000 14 C 2.660864 1.316368 2.071966 0.000000 15 H 2.487245 2.093904 3.042705 1.075042 0.000000 16 H 3.728878 2.091267 2.413991 1.073222 1.824780 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 1.443027 1.381001 0.160521 2 1 0 2.119392 2.206897 0.045842 3 1 0 0.481278 1.608970 0.572245 4 6 0 1.787078 0.166062 -0.209692 5 1 0 2.764502 0.009046 -0.634250 6 6 0 0.957180 -1.093797 -0.093453 7 1 0 0.871764 -1.546427 -1.079129 8 1 0 1.511101 -1.803295 0.516836 9 6 0 -0.455818 -0.930242 0.504872 10 1 0 -0.851621 -1.928092 0.680454 11 1 0 -0.399883 -0.435246 1.467661 12 6 0 -1.412111 -0.198489 -0.409438 13 1 0 -1.366790 -0.484485 -1.446600 14 6 0 -2.286566 0.705880 -0.021788 15 1 0 -2.364901 1.017419 1.004137 16 1 0 -2.961577 1.172717 -0.713327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006971 2.3980639 1.8684516 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9195154147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160185 A.U. after 9 cycles Convg = 0.1950D-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 0.000022677 0.000031168 -0.000038489 2 1 0.000002475 -0.000003405 0.000005286 3 1 -0.000018499 -0.000008789 0.000012153 4 6 0.000011307 -0.000038361 0.000046841 5 1 -0.000008903 0.000001520 -0.000009818 6 6 -0.000021465 -0.000008942 -0.000020817 7 1 0.000007580 0.000007124 0.000005769 8 1 -0.000006163 0.000009302 -0.000003656 9 6 0.000004775 0.000029551 -0.000012036 10 1 -0.000000581 -0.000000434 0.000002353 11 1 -0.000001335 -0.000009434 -0.000003658 12 6 -0.000001262 -0.000052797 0.000054656 13 1 -0.000005879 0.000007514 0.000003446 14 6 0.000023104 0.000040933 -0.000050690 15 1 -0.000003477 -0.000003041 0.000005312 16 1 -0.000004354 -0.000001908 0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054656 RMS 0.000020765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057310 RMS 0.000010008 Search for a local minimum. Step number 16 out of a maximum of 79 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 9 10 11 12 13 14 15 16 DE= -1.91D-07 DEPred=-1.68D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.01D-03 DXMaxT set to 2.31D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00220 0.00466 0.01667 0.01848 Eigenvalues --- 0.02428 0.02717 0.03017 0.03861 0.04737 Eigenvalues --- 0.05113 0.05248 0.05574 0.06524 0.09432 Eigenvalues --- 0.10166 0.13181 0.13482 0.15792 0.15944 Eigenvalues --- 0.16002 0.16018 0.16061 0.16713 0.20243 Eigenvalues --- 0.22364 0.24697 0.27665 0.29315 0.32927 Eigenvalues --- 0.36538 0.37138 0.37218 0.37231 0.37231 Eigenvalues --- 0.37242 0.37300 0.37357 0.37505 0.38497 Eigenvalues --- 0.56121 0.61558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.30132598D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92776 0.14482 -0.07660 -0.04974 0.05376 Iteration 1 RMS(Cart)= 0.00029020 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02890 0.00000 0.00000 0.00000 0.00001 2.02891 R2 2.02337 0.00002 0.00001 0.00005 0.00006 2.02343 R3 2.48663 -0.00003 -0.00001 -0.00005 -0.00006 2.48657 R4 5.28297 0.00000 -0.00063 0.00093 0.00030 5.28327 R5 2.03553 0.00000 0.00001 0.00000 0.00001 2.03553 R6 2.85935 0.00002 0.00001 0.00003 0.00004 2.85940 R7 2.05601 0.00001 0.00001 0.00003 0.00004 2.05605 R8 2.05509 0.00001 0.00000 0.00001 0.00002 2.05510 R9 2.91613 -0.00001 0.00000 0.00000 0.00000 2.91612 R10 2.05555 0.00000 0.00000 0.00000 0.00000 2.05554 R11 2.04851 0.00001 0.00001 0.00002 0.00003 2.04854 R12 2.85713 0.00002 0.00000 0.00007 0.00007 2.85720 R13 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R14 2.48758 -0.00006 -0.00003 -0.00006 -0.00009 2.48748 R15 2.03153 0.00000 0.00000 0.00001 0.00001 2.03155 R16 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 A1 2.02990 0.00000 0.00000 -0.00003 -0.00003 2.02987 A2 2.11236 0.00001 0.00002 0.00002 0.00004 2.11240 A3 2.14078 0.00000 -0.00002 0.00001 -0.00002 2.14076 A4 2.07457 0.00000 0.00002 -0.00001 0.00000 2.07458 A5 2.21899 0.00001 0.00001 0.00007 0.00008 2.21907 A6 1.98952 -0.00001 -0.00003 -0.00006 -0.00009 1.98944 A7 1.89637 0.00000 -0.00004 -0.00004 -0.00008 1.89630 A8 1.88279 0.00001 0.00005 0.00004 0.00009 1.88289 A9 2.03058 -0.00001 0.00000 0.00000 0.00001 2.03059 A10 1.85144 0.00000 0.00001 -0.00001 0.00000 1.85144 A11 1.90020 0.00000 -0.00006 0.00005 -0.00002 1.90018 A12 1.89436 0.00000 0.00004 -0.00004 -0.00001 1.89436 A13 1.87396 0.00000 0.00005 -0.00002 0.00002 1.87398 A14 1.92359 -0.00001 -0.00009 0.00004 -0.00006 1.92353 A15 1.97793 0.00001 0.00004 0.00003 0.00007 1.97800 A16 1.86952 0.00000 0.00005 -0.00003 0.00002 1.86954 A17 1.88752 0.00000 -0.00001 0.00001 0.00000 1.88752 A18 1.92702 0.00000 -0.00003 -0.00003 -0.00006 1.92696 A19 2.01229 0.00000 -0.00001 0.00001 -0.00001 2.01229 A20 2.18290 0.00000 0.00001 -0.00002 -0.00001 2.18289 A21 2.08755 0.00000 0.00000 0.00001 0.00001 2.08756 A22 2.12766 0.00000 0.00001 0.00002 0.00003 2.12769 A23 2.12575 0.00000 0.00001 0.00002 0.00003 2.12578 A24 2.02977 -0.00001 -0.00002 -0.00003 -0.00006 2.02972 D1 -0.00119 0.00001 0.00006 0.00026 0.00031 -0.00087 D2 3.12452 0.00000 0.00000 0.00005 0.00005 3.12457 D3 3.12132 0.00001 0.00007 0.00014 0.00021 3.12153 D4 -0.03616 0.00000 0.00001 -0.00007 -0.00006 -0.03621 D5 2.16902 0.00000 -0.00035 0.00043 0.00008 2.16910 D6 -2.11428 0.00000 -0.00033 0.00042 0.00009 -2.11418 D7 0.01808 0.00000 -0.00024 0.00040 0.00016 0.01824 D8 -0.98780 -0.00001 -0.00041 0.00024 -0.00017 -0.98797 D9 1.01209 0.00000 -0.00039 0.00023 -0.00016 1.01193 D10 -3.13874 0.00000 -0.00030 0.00020 -0.00009 -3.13883 D11 -2.97412 0.00000 -0.00007 0.00000 -0.00007 -2.97418 D12 -0.94351 0.00000 -0.00003 -0.00003 -0.00006 -0.94358 D13 1.22587 -0.00001 -0.00011 -0.00002 -0.00013 1.22574 D14 1.16012 0.00000 0.00003 0.00001 0.00004 1.16016 D15 -3.09247 0.00000 0.00007 -0.00002 0.00005 -3.09242 D16 -0.92308 0.00000 -0.00001 -0.00001 -0.00002 -0.92310 D17 -0.84785 0.00000 0.00004 0.00002 0.00006 -0.84780 D18 1.18275 0.00000 0.00007 -0.00001 0.00006 1.18281 D19 -2.93105 0.00000 -0.00001 0.00000 0.00000 -2.93106 D20 0.74667 0.00001 0.00030 0.00050 0.00080 0.74747 D21 -2.42711 0.00000 0.00023 0.00029 0.00052 -2.42658 D22 -1.32874 0.00000 0.00022 0.00051 0.00073 -1.32801 D23 1.78067 0.00000 0.00015 0.00030 0.00045 1.78112 D24 2.91419 0.00000 0.00018 0.00055 0.00074 2.91493 D25 -0.25959 0.00000 0.00012 0.00034 0.00046 -0.25913 D26 0.03148 0.00000 -0.00011 0.00025 0.00014 0.03162 D27 -3.10945 0.00000 0.00015 0.00002 0.00017 -3.10928 D28 3.13960 0.00000 -0.00018 0.00002 -0.00015 3.13945 D29 -0.00133 0.00000 0.00008 -0.00020 -0.00012 -0.00145 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.918560D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0707 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = 0.0 ! ! R4 R(3,12) 2.7956 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R7 R(6,7) 1.088 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0875 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5431 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,11) 1.084 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5119 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3164 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.075 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3047 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.0292 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6577 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8642 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1389 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9914 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.6543 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8762 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3435 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.08 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8732 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5391 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.37 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.2133 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.327 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1156 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.1468 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.4099 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2959 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0708 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.608 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9061 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7964 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2975 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0681 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.0217 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.8385 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.0717 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.2754 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.1391 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 1.0357 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.597 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.9884 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8367 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.4043 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.0594 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2371 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.4697 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.1853 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -52.8888 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -48.5784 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.7665 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.937 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 42.7812 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -139.063 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -76.1311 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 102.0248 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 166.9708 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -14.8733 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.8037 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.1583 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8859 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148966 -0.158283 -1.446769 2 1 0 2.795404 -0.966210 -1.733294 3 1 0 1.458574 -0.361309 -0.653934 4 6 0 2.229617 1.016150 -2.034738 5 1 0 2.959843 1.158642 -2.813666 6 6 0 1.379932 2.237006 -1.757185 7 1 0 2.036228 3.069111 -1.511009 8 1 0 0.878677 2.512178 -2.682221 9 6 0 0.317486 2.093921 -0.647211 10 1 0 -0.313899 2.978818 -0.686021 11 1 0 -0.318815 1.239043 -0.845749 12 6 0 0.910367 1.998966 0.740376 13 1 0 1.718638 2.681003 0.943047 14 6 0 0.489801 1.188724 1.688774 15 1 0 -0.315130 0.494618 1.527478 16 1 0 0.931824 1.185284 2.666736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073650 0.000000 3 H 1.070723 1.821547 0.000000 4 C 1.315867 2.083443 2.097265 0.000000 5 H 2.064029 2.389401 3.037844 1.077154 0.000000 6 C 2.534793 3.502102 2.823931 1.513105 2.185209 7 H 3.230001 4.112125 3.582743 2.127519 2.489954 8 H 3.204893 4.083319 3.564710 2.117161 2.486080 9 C 3.010986 4.084612 2.707449 2.596741 3.542643 10 H 4.060276 5.131061 3.781420 3.484332 4.307818 11 H 2.898911 3.917810 2.399381 2.820972 3.824756 12 C 3.312319 4.297054 2.795627 3.226083 4.187805 13 H 3.736034 4.650203 3.445816 3.449643 4.239229 14 C 3.794586 4.655114 2.971432 4.113549 5.135559 15 H 3.917167 4.737306 2.938911 4.408755 5.478312 16 H 4.495279 5.240431 3.700847 4.880239 5.843660 6 7 8 9 10 6 C 0.000000 7 H 1.087992 0.000000 8 H 1.087506 1.738343 0.000000 9 C 1.543148 2.156669 2.152008 0.000000 10 H 2.136993 2.492359 2.371666 1.087748 0.000000 11 H 2.170803 3.055806 2.535249 1.084026 1.747099 12 C 2.552443 2.735235 3.461006 1.511927 2.119798 13 H 2.757373 2.504772 3.725131 2.199276 2.621786 14 C 3.710237 4.020684 4.583486 2.511155 3.080588 15 H 4.086338 4.624857 4.818432 2.772588 3.327285 16 H 4.569244 4.714029 5.511334 3.490741 4.001195 11 12 13 14 15 11 H 0.000000 12 C 2.145731 0.000000 13 H 3.070872 1.076825 0.000000 14 C 2.660864 1.316368 2.071966 0.000000 15 H 2.487245 2.093904 3.042705 1.075042 0.000000 16 H 3.728878 2.091267 2.413991 1.073222 1.824780 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 1.443027 1.381001 0.160521 2 1 0 2.119392 2.206897 0.045842 3 1 0 0.481278 1.608970 0.572245 4 6 0 1.787078 0.166062 -0.209692 5 1 0 2.764502 0.009046 -0.634250 6 6 0 0.957180 -1.093797 -0.093453 7 1 0 0.871764 -1.546427 -1.079129 8 1 0 1.511101 -1.803295 0.516836 9 6 0 -0.455818 -0.930242 0.504872 10 1 0 -0.851621 -1.928092 0.680454 11 1 0 -0.399883 -0.435246 1.467661 12 6 0 -1.412111 -0.198489 -0.409438 13 1 0 -1.366790 -0.484485 -1.446600 14 6 0 -2.286566 0.705880 -0.021788 15 1 0 -2.364901 1.017419 1.004137 16 1 0 -2.961577 1.172717 -0.713327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7006971 2.3980639 1.8684516 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17271 -11.17041 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09935 -1.04625 -0.97693 -0.87551 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48579 -0.47725 Alpha occ. eigenvalues -- -0.46971 -0.36522 -0.35144 Alpha virt. eigenvalues -- 0.18783 0.19984 0.27426 0.29066 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34765 0.35553 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39141 0.39762 0.42513 0.50954 0.52381 Alpha virt. eigenvalues -- 0.59564 0.61770 0.87419 0.88870 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97488 1.02560 1.02891 1.05968 Alpha virt. eigenvalues -- 1.08890 1.09460 1.11623 1.12300 1.14121 Alpha virt. eigenvalues -- 1.20392 1.23742 1.29963 1.34393 1.34921 Alpha virt. eigenvalues -- 1.37244 1.37803 1.39578 1.41215 1.43922 Alpha virt. eigenvalues -- 1.45567 1.48266 1.57858 1.63416 1.67195 Alpha virt. eigenvalues -- 1.73031 1.77559 2.02162 2.05142 2.26909 Alpha virt. eigenvalues -- 2.57196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208002 0.396973 0.394867 0.547548 -0.045001 -0.069277 2 H 0.396973 0.469748 -0.021072 -0.052785 -0.002798 0.002569 3 H 0.394867 -0.021072 0.450753 -0.048623 0.002183 -0.003630 4 C 0.547548 -0.052785 -0.048623 5.254040 0.404303 0.263874 5 H -0.045001 -0.002798 0.002183 0.404303 0.466355 -0.042540 6 C -0.069277 0.002569 -0.003630 0.263874 -0.042540 5.439361 7 H 0.001094 -0.000053 0.000062 -0.049246 -0.000599 0.382864 8 H 0.000788 -0.000055 0.000054 -0.050242 -0.000555 0.388657 9 C -0.002012 -0.000002 -0.001662 -0.071126 0.002197 0.254165 10 H -0.000061 0.000000 0.000124 0.003430 -0.000030 -0.046789 11 H 0.001618 -0.000025 0.000410 -0.001166 0.000004 -0.039256 12 C -0.003300 0.000031 0.001555 0.004364 -0.000058 -0.084699 13 H -0.000007 -0.000001 0.000087 0.000290 -0.000009 -0.000981 14 C -0.001602 0.000015 0.002511 0.000093 0.000000 0.001827 15 H -0.000025 0.000000 0.000275 -0.000004 0.000000 0.000025 16 H 0.000009 0.000000 0.000011 0.000000 0.000000 -0.000067 7 8 9 10 11 12 1 C 0.001094 0.000788 -0.002012 -0.000061 0.001618 -0.003300 2 H -0.000053 -0.000055 -0.000002 0.000000 -0.000025 0.000031 3 H 0.000062 0.000054 -0.001662 0.000124 0.000410 0.001555 4 C -0.049246 -0.050242 -0.071126 0.003430 -0.001166 0.004364 5 H -0.000599 -0.000555 0.002197 -0.000030 0.000004 -0.000058 6 C 0.382864 0.388657 0.254165 -0.046789 -0.039256 -0.084699 7 H 0.519188 -0.029126 -0.043149 -0.000898 0.003137 -0.002435 8 H -0.029126 0.507688 -0.040389 -0.002450 -0.001614 0.003671 9 C -0.043149 -0.040389 5.445835 0.388917 0.390945 0.264574 10 H -0.000898 -0.002450 0.388917 0.501113 -0.023217 -0.050419 11 H 0.003137 -0.001614 0.390945 -0.023217 0.491445 -0.049040 12 C -0.002435 0.003671 0.264574 -0.050419 -0.049040 5.271440 13 H 0.002457 -0.000016 -0.040464 0.000520 0.002112 0.398274 14 C 0.000102 -0.000045 -0.079096 -0.000596 0.001946 0.546556 15 H 0.000003 0.000000 -0.001586 0.000127 0.002021 -0.055825 16 H 0.000000 0.000000 0.002574 -0.000070 0.000043 -0.050906 13 14 15 16 1 C -0.000007 -0.001602 -0.000025 0.000009 2 H -0.000001 0.000015 0.000000 0.000000 3 H 0.000087 0.002511 0.000275 0.000011 4 C 0.000290 0.000093 -0.000004 0.000000 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000981 0.001827 0.000025 -0.000067 7 H 0.002457 0.000102 0.000003 0.000000 8 H -0.000016 -0.000045 0.000000 0.000000 9 C -0.040464 -0.079096 -0.001586 0.002574 10 H 0.000520 -0.000596 0.000127 -0.000070 11 H 0.002112 0.001946 0.002021 0.000043 12 C 0.398274 0.546556 -0.055825 -0.050906 13 H 0.456227 -0.039811 0.002296 -0.002192 14 C -0.039811 5.197749 0.400339 0.396762 15 H 0.002296 0.400339 0.472041 -0.021714 16 H -0.002192 0.396762 -0.021714 0.465343 Mulliken atomic charges: 1 1 C -0.429613 2 H 0.207456 3 H 0.222095 4 C -0.204747 5 H 0.216550 6 C -0.446105 7 H 0.216598 8 H 0.223633 9 C -0.469719 10 H 0.230300 11 H 0.220638 12 C -0.193782 13 H 0.221215 14 C -0.426751 15 H 0.202026 16 H 0.210206 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000062 4 C 0.011803 6 C -0.005874 9 C -0.018780 12 C 0.027433 14 C -0.014520 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.3079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1282 Y= -0.5197 Z= -0.0292 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0981 YY= -37.8988 ZZ= -38.9856 XY= -1.4904 XZ= -0.7038 YZ= 0.9607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4373 YY= 0.7620 ZZ= -0.3247 XY= -1.4904 XZ= -0.7038 YZ= 0.9607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2968 YYY= 0.1499 ZZZ= -0.6339 XYY= 1.6993 XXY= 5.1674 XXZ= -4.5714 XZZ= -4.3021 YZZ= -1.6714 YYZ= 1.5564 XYZ= -0.5730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5205 YYYY= -260.8816 ZZZZ= -88.6383 XXXY= -16.2527 XXXZ= -5.1227 YYYX= 5.9782 YYYZ= 0.4054 ZZZX= -0.1283 ZZZY= 3.3048 XXYY= -137.9914 XXZZ= -116.5639 YYZZ= -60.3625 XXYZ= -2.5649 YYXZ= 0.1695 ZZXY= -5.1122 N-N= 2.209195154147D+02 E-N=-9.800680934870D+02 KE= 2.312718987160D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,2.1489656653,-0. 1582831355,-1.4467694628|H,2.7954036741,-0.9662100237,-1.7332935197|H, 1.4585742166,-0.3613091873,-0.653934476|C,2.2296168824,1.0161503521,-2 .0347384733|H,2.9598426786,1.1586415066,-2.8136655687|C,1.3799324175,2 .2370055335,-1.757184564|H,2.036228054,3.0691110232,-1.5110093591|H,0. 8786766057,2.5121783154,-2.682220712|C,0.3174855724,2.0939205816,-0.64 72113544|H,-0.313898744,2.9788175649,-0.6860211941|H,-0.3188148316,1.2 390428141,-0.8457487787|C,0.910366568,1.9989657925,0.7403762393|H,1.71 8637825,2.6810031513,0.9430468724|C,0.4898011456,1.1887240557,1.688773 7768|H,-0.3151304627,0.4946179882,1.5274777481|H,0.931823583,1.1852840 074,2.6667355162||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6891602|R MSD=1.950e-009|RMSF=2.077e-005|Dipole=-0.0326638,0.1776229,-0.1089143| Quadrupole=-0.4742333,0.4959848,-0.0217516,0.7259113,-0.3281013,-1.176 4597|PG=C01 [X(C6H10)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 13:02:10 2012.