Entering Link 1 = C:\G09W\l1.exe PID= 2780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\hexa_ALF_gauche_2.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.70727 -0.57619 0.96288 H 2.4242 -1.35518 1.11812 H 1.06278 -0.27518 1.76221 C 1.61554 0.0292 -0.24611 H 2.26003 -0.27181 -1.04544 C 0.5837 1.15036 -0.46953 H -0.33634 0.72518 -0.81252 H 0.95494 1.83587 -1.20244 C 0.34175 1.89684 0.85555 H 1.26179 2.32202 1.19854 H -0.37517 2.67583 0.70032 C -0.19255 0.91022 1.9104 H -0.74377 1.27381 2.75233 C 0.03542 -0.41852 1.77232 H 0.58665 -0.78211 0.93039 H -0.33581 -1.10403 2.50523 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(1,15) 1.1398 estimate D2E/DX2 ! ! R5 R(3,14) 1.0374 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.54 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.54 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.54 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.3552 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,15) 122.0956 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,15) 58.6644 estimate D2E/DX2 ! ! A6 A(4,1,15) 89.3535 estimate D2E/DX2 ! ! A7 A(1,3,14) 124.3974 estimate D2E/DX2 ! ! A8 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A9 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A12 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A13 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A17 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A18 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A19 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A20 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A23 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A24 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A26 A(3,14,12) 91.8403 estimate D2E/DX2 ! ! A27 A(3,14,15) 61.9064 estimate D2E/DX2 ! ! A28 A(3,14,16) 116.0273 estimate D2E/DX2 ! ! A29 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A30 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A31 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A32 A(1,15,14) 115.0024 estimate D2E/DX2 ! ! D1 D(2,1,3,14) -112.9893 estimate D2E/DX2 ! ! D2 D(4,1,3,14) 67.0107 estimate D2E/DX2 ! ! D3 D(15,1,3,14) -1.4721 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D6 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D8 D(15,1,4,5) -127.3768 estimate D2E/DX2 ! ! D9 D(15,1,4,6) 52.6232 estimate D2E/DX2 ! ! D10 D(2,1,15,14) 109.3058 estimate D2E/DX2 ! ! D11 D(3,1,15,14) 1.2993 estimate D2E/DX2 ! ! D12 D(4,1,15,14) -125.0207 estimate D2E/DX2 ! ! D13 D(1,3,14,12) -121.8431 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 1.5183 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 113.2386 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -180.0 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -157.81 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 22.19 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 82.19 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -97.81 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -37.81 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 142.19 estimate D2E/DX2 ! ! D37 D(9,12,14,3) 58.2986 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D40 D(13,12,14,3) -121.7014 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 0.0 estimate D2E/DX2 ! ! D43 D(3,14,15,1) -1.2976 estimate D2E/DX2 ! ! D44 D(12,14,15,1) 73.2666 estimate D2E/DX2 ! ! D45 D(16,14,15,1) -106.7334 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707274 -0.576187 0.962884 2 1 0 2.424197 -1.355175 1.118117 3 1 0 1.062781 -0.275180 1.762211 4 6 0 1.615537 0.029198 -0.246108 5 1 0 2.260028 -0.271809 -1.045436 6 6 0 0.583704 1.150361 -0.469527 7 1 0 -0.336339 0.725182 -0.812517 8 1 0 0.954937 1.835872 -1.202440 9 6 0 0.341750 1.896840 0.855549 10 1 0 1.261794 2.322019 1.198539 11 1 0 -0.375172 2.675830 0.700316 12 6 0 -0.192547 0.910216 1.910395 13 1 0 -0.743775 1.273808 2.752327 14 6 0 0.035423 -0.418517 1.772317 15 1 0 0.586652 -0.782108 0.930386 16 1 0 -0.335810 -1.104028 2.505230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853295 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691160 1.540000 2.272510 7 H 3.003659 3.959268 3.096368 2.148263 2.790944 8 H 3.327561 4.210284 3.641062 2.148263 2.483996 9 C 2.827019 3.870547 2.461624 2.514810 3.463607 10 H 2.941697 3.857384 2.665103 2.732978 3.572092 11 H 3.870547 4.925447 3.450187 3.444314 4.322096 12 C 2.591620 3.550642 1.732909 2.948876 4.018613 13 H 3.554185 4.429249 2.577468 4.013231 5.082792 14 C 1.864169 2.647933 1.037358 2.602162 3.593066 15 H 1.139847 1.933965 1.084255 1.760954 2.639027 16 H 2.613740 3.099161 1.787490 3.558344 4.476404 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514810 2.732978 3.444314 1.540000 2.148263 13 H 3.486802 3.629754 4.340705 2.272510 2.745052 14 C 2.790673 2.850899 3.844080 2.509019 3.056753 15 H 2.386253 2.482247 3.396822 2.691160 3.187997 16 H 3.844080 3.788595 4.904677 3.490808 3.999697 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.512426 1.070000 0.000000 14 C 3.300417 1.355200 2.105120 0.000000 15 H 3.596578 2.105120 3.052261 1.070000 0.000000 16 H 4.188864 2.105120 2.425200 1.070000 1.853295 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 -0.859409 -1.160325 -0.393695 2 1 0 -1.440391 -2.013590 -0.675293 3 1 0 0.209195 -1.208549 -0.419410 4 6 0 -1.477001 -0.018549 -0.004470 5 1 0 -2.545605 0.029675 0.021246 6 6 0 -0.640821 1.209516 0.400818 7 1 0 -0.438651 1.172574 1.450895 8 1 0 -1.185026 2.102320 0.173569 9 6 0 0.687634 1.205781 -0.378151 10 1 0 0.485464 1.242723 -1.428229 11 1 0 1.268616 2.059047 -0.096555 12 6 0 1.470882 -0.079189 -0.051082 13 1 0 2.530610 -0.111176 -0.195490 14 6 0 0.817951 -1.169451 0.419637 15 1 0 -0.241778 -1.137466 0.564043 16 1 0 1.362156 -2.062255 0.646887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8706542 4.4552201 2.6510270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.6090401405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.251180308 A.U. after 16 cycles Convg = 0.6394D-08 -V/T = 1.9947 ********************************************************************** 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 -- -11.16899 -11.16795 -11.16623 -11.16234 -11.15762 Alpha occ. eigenvalues -- -11.14676 -1.24464 -1.04881 -1.02225 -0.85887 Alpha occ. eigenvalues -- -0.84622 -0.70744 -0.69780 -0.64846 -0.62113 Alpha occ. eigenvalues -- -0.59848 -0.56034 -0.54098 -0.50616 -0.47500 Alpha occ. eigenvalues -- -0.46049 -0.34068 -0.21712 Alpha virt. eigenvalues -- 0.13949 0.18154 0.27110 0.31122 0.32357 Alpha virt. eigenvalues -- 0.34616 0.34806 0.35946 0.38620 0.39394 Alpha virt. eigenvalues -- 0.39816 0.43384 0.46014 0.47021 0.53276 Alpha virt. eigenvalues -- 0.54866 0.64594 0.85962 0.88086 0.94399 Alpha virt. eigenvalues -- 0.94697 0.97921 1.03107 1.04610 1.05319 Alpha virt. eigenvalues -- 1.06217 1.07500 1.13702 1.15961 1.17624 Alpha virt. eigenvalues -- 1.22126 1.28058 1.30279 1.31182 1.34460 Alpha virt. eigenvalues -- 1.37376 1.38866 1.40929 1.43863 1.44832 Alpha virt. eigenvalues -- 1.48462 1.51637 1.64339 1.65841 1.76205 Alpha virt. eigenvalues -- 1.92494 1.97144 1.98677 2.35703 2.41612 Alpha virt. eigenvalues -- 2.64826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.508074 0.346215 0.532095 0.506031 -0.040529 -0.116429 2 H 0.346215 0.425515 -0.026075 -0.036823 -0.003131 0.002746 3 H 0.532095 -0.026075 0.686189 -0.021573 0.001567 -0.002964 4 C 0.506031 -0.036823 -0.021573 5.445361 0.412482 0.290801 5 H -0.040529 -0.003131 0.001567 0.412482 0.420027 -0.025589 6 C -0.116429 0.002746 -0.002964 0.290801 -0.025589 5.467218 7 H -0.002394 0.000000 0.000203 -0.052307 0.000711 0.382257 8 H 0.004326 -0.000068 -0.000004 -0.040427 -0.001638 0.385358 9 C 0.022790 -0.000445 0.008788 -0.104036 0.002206 0.239640 10 H 0.010298 -0.000117 0.001990 -0.005434 0.000152 -0.051583 11 H -0.001276 0.000008 -0.000265 0.004550 -0.000038 -0.036770 12 C -0.143633 0.002243 -0.095487 0.029545 -0.000212 -0.098775 13 H -0.000319 0.000004 -0.002010 -0.000131 0.000000 0.002287 14 C -0.693869 0.022847 -0.314936 -0.108989 -0.000201 0.016876 15 H -0.296208 0.017854 -0.251409 -0.079429 -0.001691 0.009065 16 H 0.017281 -0.001207 0.009897 0.001696 -0.000003 -0.000345 7 8 9 10 11 12 1 C -0.002394 0.004326 0.022790 0.010298 -0.001276 -0.143633 2 H 0.000000 -0.000068 -0.000445 -0.000117 0.000008 0.002243 3 H 0.000203 -0.000004 0.008788 0.001990 -0.000265 -0.095487 4 C -0.052307 -0.040427 -0.104036 -0.005434 0.004550 0.029545 5 H 0.000711 -0.001638 0.002206 0.000152 -0.000038 -0.000212 6 C 0.382257 0.385358 0.239640 -0.051583 -0.036770 -0.098775 7 H 0.492108 -0.022322 -0.048094 0.003256 -0.000221 -0.004815 8 H -0.022322 0.490072 -0.037295 -0.000027 -0.003254 0.004186 9 C -0.048094 -0.037295 5.441617 0.386752 0.382777 0.299343 10 H 0.003256 -0.000027 0.386752 0.508877 -0.025377 -0.056149 11 H -0.000221 -0.003254 0.382777 -0.025377 0.500395 -0.042522 12 C -0.004815 0.004186 0.299343 -0.056149 -0.042522 5.485270 13 H 0.000115 -0.000036 -0.026868 0.000339 -0.000995 0.416057 14 C 0.009652 -0.000952 -0.119735 -0.002355 0.004574 0.513462 15 H 0.001968 -0.000192 -0.006293 -0.000185 0.000211 -0.017702 16 H -0.000078 0.000005 0.002727 0.000007 -0.000073 -0.034873 13 14 15 16 1 C -0.000319 -0.693869 -0.296208 0.017281 2 H 0.000004 0.022847 0.017854 -0.001207 3 H -0.002010 -0.314936 -0.251409 0.009897 4 C -0.000131 -0.108989 -0.079429 0.001696 5 H 0.000000 -0.000201 -0.001691 -0.000003 6 C 0.002287 0.016876 0.009065 -0.000345 7 H 0.000115 0.009652 0.001968 -0.000078 8 H -0.000036 -0.000952 -0.000192 0.000005 9 C -0.026868 -0.119735 -0.006293 0.002727 10 H 0.000339 -0.002355 -0.000185 0.000007 11 H -0.000995 0.004574 0.000211 -0.000073 12 C 0.416057 0.513462 -0.017702 -0.034873 13 H 0.432903 -0.042119 0.001733 -0.003006 14 C -0.042119 6.494302 0.573362 0.358644 15 H 0.001733 0.573362 0.655679 -0.021223 16 H -0.003006 0.358644 -0.021223 0.409486 Mulliken atomic charges: 1 1 C -0.652454 2 H 0.250436 3 H 0.473992 4 C -0.241317 5 H 0.235886 6 C -0.463793 7 H 0.239960 8 H 0.222266 9 C -0.443876 10 H 0.229557 11 H 0.218277 12 C -0.255937 13 H 0.222046 14 C -0.710565 15 H 0.414459 16 H 0.261063 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.402018 4 C -0.005431 6 C -0.001568 9 C 0.003958 12 C -0.033891 14 C 0.438950 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 536.5952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4034 Y= -0.6453 Z= 0.0020 Tot= 0.7611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4190 YY= -35.2922 ZZ= -42.4911 XY= -0.3170 XZ= -0.7946 YZ= 0.0330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3151 YY= 3.4419 ZZ= -3.7570 XY= -0.3170 XZ= -0.7946 YZ= 0.0330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8667 YYY= -4.9532 ZZZ= 0.1939 XYY= 0.3423 XXY= -1.1780 XXZ= -0.8154 XZZ= -0.2195 YZZ= 1.9857 YYZ= 0.2346 XYZ= -1.5449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.7201 YYYY= -293.6245 ZZZZ= -87.5506 XXXY= -1.7406 XXXZ= -1.9272 YYYX= -1.8820 YYYZ= 0.0392 ZZZX= -2.6990 ZZZY= 0.2671 XXYY= -100.5224 XXZZ= -78.5581 YYZZ= -68.2903 XXYZ= 0.1406 YYXZ= 4.9008 ZZXY= 0.0870 N-N= 2.416090401405D+02 E-N=-1.021475048346D+03 KE= 2.324841381463D+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 0.272376464 0.021761943 -0.083464239 2 1 -0.000343893 -0.009444390 0.000300755 3 1 0.260979995 0.056207391 0.068084667 4 6 0.016940043 0.019344723 0.010466999 5 1 -0.004221872 -0.004438585 -0.002956818 6 6 0.028497620 -0.012086053 0.009286460 7 1 -0.011319728 -0.004274990 -0.003378637 8 1 0.002316475 0.003966227 -0.010875113 9 6 -0.020517535 -0.022745784 0.013944075 10 1 0.011172259 0.005514632 0.001883145 11 1 -0.005666965 0.011289662 0.001884583 12 6 -0.036424489 0.008369918 -0.014565668 13 1 0.006942430 0.002278100 0.004576253 14 6 -0.314805270 0.008422995 0.048418340 15 1 -0.211359467 -0.078926037 -0.047374116 16 1 0.005433932 -0.005239751 0.003769313 ------------------------------------------------------------------- Cartesian Forces: Max 0.314805270 RMS 0.081349993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.270841069 RMS 0.040572183 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00565 0.01126 0.01159 0.01467 0.01622 Eigenvalues --- 0.03184 0.03360 0.03897 0.04179 0.04389 Eigenvalues --- 0.05174 0.05492 0.06207 0.08482 0.08671 Eigenvalues --- 0.08719 0.10637 0.11136 0.11547 0.14142 Eigenvalues --- 0.15152 0.16000 0.16000 0.17993 0.18425 Eigenvalues --- 0.24476 0.26761 0.27465 0.27810 0.29033 Eigenvalues --- 0.35647 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37283 Eigenvalues --- 0.50701 0.52136 RFO step: Lambda=-2.60822223D-01 EMin= 5.65421848D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.03302401 RMS(Int)= 0.00066859 Iteration 2 RMS(Cart)= 0.00062029 RMS(Int)= 0.00021327 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00021327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00669 0.00000 0.00496 0.00496 2.02697 R2 2.02201 0.06343 0.00000 0.05525 0.05556 2.07757 R3 2.56096 -0.01061 0.00000 -0.00603 -0.00616 2.55480 R4 2.15400 0.24098 0.00000 0.20000 0.20006 2.35406 R5 1.96032 0.27084 0.00000 0.20276 0.20295 2.16327 R6 2.02201 0.00091 0.00000 0.00068 0.00068 2.02269 R7 2.91018 0.01291 0.00000 0.00423 0.00427 2.91445 R8 2.02201 0.01252 0.00000 0.00929 0.00929 2.03130 R9 2.02201 0.01079 0.00000 0.00801 0.00801 2.03002 R10 2.91018 0.01631 0.00000 0.01434 0.01468 2.92486 R11 2.02201 0.01240 0.00000 0.00921 0.00921 2.03121 R12 2.02201 0.01174 0.00000 0.00872 0.00872 2.03072 R13 2.91018 0.00858 0.00000 0.00006 -0.00002 2.91016 R14 2.02201 0.00080 0.00000 0.00059 0.00059 2.02260 R15 2.56096 0.00589 0.00000 0.00229 0.00201 2.56296 R16 2.02201 0.06664 0.00000 0.04767 0.04716 2.06917 R17 2.02201 0.00405 0.00000 0.00301 0.00301 2.02502 A1 2.09440 0.00020 0.00000 0.00039 0.00025 2.09465 A2 2.09440 0.01297 0.00000 0.00960 0.00974 2.10413 A3 2.13097 0.00527 0.00000 0.00094 0.00094 2.13191 A4 2.09440 -0.01318 0.00000 -0.00998 -0.01002 2.08438 A5 1.02389 0.00703 0.00000 -0.00006 0.00029 1.02418 A6 1.55951 -0.01209 0.00000 -0.00099 -0.00136 1.55815 A7 2.17114 -0.02079 0.00000 -0.01062 -0.01051 2.16064 A8 2.09440 -0.00325 0.00000 -0.00166 -0.00159 2.09280 A9 2.09440 0.00763 0.00000 0.00457 0.00440 2.09879 A10 2.09440 -0.00438 0.00000 -0.00292 -0.00285 2.09155 A11 1.91063 0.00510 0.00000 0.00081 0.00060 1.91124 A12 1.91063 -0.02348 0.00000 -0.01672 -0.01687 1.89376 A13 1.91063 0.02963 0.00000 0.02654 0.02702 1.93765 A14 1.91063 0.00275 0.00000 0.00023 0.00028 1.91091 A15 1.91063 -0.02679 0.00000 -0.01992 -0.01978 1.89086 A16 1.91063 0.01279 0.00000 0.00906 0.00873 1.91936 A17 1.91063 -0.02018 0.00000 -0.01729 -0.01728 1.89335 A18 1.91063 0.01350 0.00000 0.01029 0.01001 1.92064 A19 1.91063 0.01450 0.00000 0.01682 0.01739 1.92802 A20 1.91063 0.00045 0.00000 -0.00093 -0.00083 1.90980 A21 1.91063 0.01029 0.00000 0.00470 0.00443 1.91506 A22 1.91063 -0.01856 0.00000 -0.01359 -0.01368 1.89695 A23 2.09440 -0.00123 0.00000 -0.00047 -0.00035 2.09405 A24 2.09440 -0.00018 0.00000 -0.00201 -0.00231 2.09209 A25 2.09440 0.00141 0.00000 0.00248 0.00260 2.09700 A26 1.60292 -0.00404 0.00000 0.00515 0.00505 1.60797 A27 1.08047 0.00079 0.00000 0.00381 0.00355 1.08402 A28 2.02506 0.00293 0.00000 -0.00236 -0.00226 2.02280 A29 2.09440 -0.00646 0.00000 0.00051 0.00028 2.09467 A30 2.09440 0.00914 0.00000 0.00558 0.00572 2.10011 A31 2.09440 -0.00268 0.00000 -0.00609 -0.00604 2.08835 A32 2.00717 0.01276 0.00000 0.00653 0.00627 2.01344 D1 -1.97204 -0.01301 0.00000 -0.00836 -0.00824 -1.98027 D2 1.16956 -0.00383 0.00000 -0.00007 -0.00002 1.16953 D3 -0.02569 -0.00394 0.00000 -0.00740 -0.00708 -0.03277 D4 0.00000 -0.01088 0.00000 -0.00759 -0.00744 -0.00744 D5 -3.14159 -0.01522 0.00000 -0.01721 -0.01716 3.12444 D6 -3.14159 -0.02006 0.00000 -0.01589 -0.01570 3.12590 D7 0.00000 -0.02441 0.00000 -0.02551 -0.02542 -0.02542 D8 -2.22314 -0.01422 0.00000 -0.01214 -0.01183 -2.23497 D9 0.91845 -0.01857 0.00000 -0.02176 -0.02154 0.89690 D10 1.90775 0.00753 0.00000 0.00862 0.00887 1.91662 D11 0.02268 0.00632 0.00000 0.00857 0.00883 0.03151 D12 -2.18202 0.01692 0.00000 0.02036 0.02051 -2.16151 D13 -2.12656 0.01160 0.00000 0.01318 0.01339 -2.11317 D14 0.02650 0.00626 0.00000 0.00941 0.00953 0.03603 D15 1.97639 0.00225 0.00000 0.00434 0.00440 1.98079 D16 -1.57080 -0.01341 0.00000 -0.01096 -0.01079 -1.58158 D17 2.61799 -0.00553 0.00000 -0.00150 -0.00130 2.61670 D18 0.52360 -0.02496 0.00000 -0.01861 -0.01806 0.50554 D19 1.57080 -0.01776 0.00000 -0.02058 -0.02050 1.55030 D20 -0.52360 -0.00987 0.00000 -0.01112 -0.01101 -0.53461 D21 -2.61799 -0.02930 0.00000 -0.02823 -0.02777 -2.64576 D22 1.04720 -0.00936 0.00000 -0.00650 -0.00622 1.04098 D23 -3.14159 -0.01290 0.00000 -0.01193 -0.01177 3.12982 D24 -1.04720 -0.01849 0.00000 -0.01197 -0.01152 -1.05872 D25 3.14159 -0.00137 0.00000 -0.00145 -0.00136 3.14024 D26 -1.04720 -0.00492 0.00000 -0.00688 -0.00691 -1.05410 D27 1.04720 -0.01050 0.00000 -0.00692 -0.00665 1.04054 D28 -1.04720 -0.00658 0.00000 -0.00782 -0.00783 -1.05503 D29 1.04720 -0.01012 0.00000 -0.01325 -0.01338 1.03382 D30 3.14159 -0.01571 0.00000 -0.01328 -0.01313 3.12846 D31 -2.75430 -0.02403 0.00000 -0.02676 -0.02652 -2.78082 D32 0.38729 -0.01911 0.00000 -0.01597 -0.01563 0.37166 D33 1.43449 -0.01450 0.00000 -0.01876 -0.01876 1.41573 D34 -1.70711 -0.00958 0.00000 -0.00797 -0.00787 -1.71497 D35 -0.65991 -0.00998 0.00000 -0.01218 -0.01208 -0.67199 D36 2.48168 -0.00507 0.00000 -0.00139 -0.00119 2.48049 D37 1.01750 -0.01747 0.00000 -0.01868 -0.01884 0.99866 D38 0.00000 -0.01781 0.00000 -0.02646 -0.02631 -0.02631 D39 -3.14159 -0.01312 0.00000 -0.01576 -0.01575 3.12585 D40 -2.12409 -0.01256 0.00000 -0.00789 -0.00793 -2.13202 D41 -3.14159 -0.01290 0.00000 -0.01567 -0.01541 3.12619 D42 0.00000 -0.00821 0.00000 -0.00497 -0.00484 -0.00484 D43 -0.02265 -0.00398 0.00000 -0.00679 -0.00660 -0.02924 D44 1.27874 -0.00427 0.00000 0.00267 0.00268 1.28143 D45 -1.86285 -0.00896 0.00000 -0.00803 -0.00781 -1.87066 Item Value Threshold Converged? Maximum Force 0.270841 0.000450 NO RMS Force 0.040572 0.000300 NO Maximum Displacement 0.116123 0.001800 NO RMS Displacement 0.033378 0.001200 NO Predicted change in Energy=-1.066099D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.761117 -0.588275 0.933921 2 1 0 2.473913 -1.377498 1.073843 3 1 0 1.124231 -0.267703 1.770756 4 6 0 1.642965 0.026754 -0.264212 5 1 0 2.269181 -0.269381 -1.080194 6 6 0 0.600113 1.145293 -0.463943 7 1 0 -0.324151 0.717147 -0.807265 8 1 0 0.973077 1.831393 -1.201613 9 6 0 0.326999 1.893133 0.863361 10 1 0 1.250231 2.321115 1.209514 11 1 0 -0.392067 2.675657 0.704013 12 6 0 -0.226157 0.923218 1.923954 13 1 0 -0.770259 1.302778 2.763870 14 6 0 -0.011336 -0.409942 1.797535 15 1 0 0.533053 -0.797192 0.930003 16 1 0 -0.380476 -1.090175 2.538702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072627 0.000000 3 H 1.099402 1.881216 0.000000 4 C 1.351940 2.110163 2.120586 0.000000 5 H 2.101542 2.430990 3.072267 1.070359 0.000000 6 C 2.511416 3.498626 2.695392 1.542259 2.273072 7 H 3.014000 3.969291 3.116718 2.154320 2.788028 8 H 3.322093 4.210367 3.641981 2.141072 2.471412 9 C 2.866890 3.917980 2.475511 2.546872 3.496561 10 H 2.966734 3.898146 2.651951 2.755032 3.604398 11 H 3.916926 4.977819 3.478572 3.477859 4.351883 12 C 2.685895 3.647788 1.807016 3.014189 4.083370 13 H 3.651392 4.534835 2.653635 4.076906 5.146524 14 C 1.979703 2.763396 1.144754 2.679219 3.674485 15 H 1.245714 2.030858 1.156164 1.826730 2.708065 16 H 2.722802 3.221165 1.878922 3.632929 4.559693 6 7 8 9 10 6 C 0.000000 7 H 1.074916 0.000000 8 H 1.074240 1.754951 0.000000 9 C 1.547769 2.144278 2.164566 0.000000 10 H 2.146082 3.019733 2.475919 1.074871 0.000000 11 H 2.165769 2.474739 2.491548 1.074612 1.754530 12 C 2.536551 2.740735 3.468733 1.539992 2.155055 13 H 3.510199 3.646228 4.363909 2.272538 2.745070 14 C 2.811923 2.855375 3.871374 2.508248 3.065289 15 H 2.391826 2.458886 3.412750 2.699027 3.211901 16 H 3.869723 3.803299 4.935344 3.493911 4.007848 11 12 13 14 15 11 H 0.000000 12 C 2.141687 0.000000 13 H 2.504163 1.070314 0.000000 14 C 3.295704 1.356262 2.107885 0.000000 15 H 3.601055 2.127004 3.077590 1.094958 0.000000 16 H 4.188998 2.110801 2.434924 1.071592 1.873043 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 -0.966332 -1.128855 -0.401818 2 1 0 -1.593859 -1.959568 -0.659996 3 1 0 0.126621 -1.221058 -0.476888 4 6 0 -1.507678 0.040170 0.008145 5 1 0 -2.571267 0.143090 0.070220 6 6 0 -0.598210 1.222733 0.399263 7 1 0 -0.379867 1.175154 1.450693 8 1 0 -1.116815 2.138070 0.182012 9 6 0 0.739151 1.175454 -0.378440 10 1 0 0.523363 1.221526 -1.430420 11 1 0 1.355152 2.011806 -0.103031 12 6 0 1.501225 -0.124473 -0.060627 13 1 0 2.556046 -0.181787 -0.232787 14 6 0 0.830967 -1.198772 0.425255 15 1 0 -0.245570 -1.133170 0.614196 16 1 0 1.351461 -2.111604 0.635335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8791666 4.2310727 2.5786918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.6871548245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.358261016 A.U. after 14 cycles Convg = 0.7086D-08 -V/T = 1.9966 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 0.212506719 0.027600999 -0.060469750 2 1 0.001586820 -0.005880072 -0.001738277 3 1 0.201516510 0.027581678 0.025745822 4 6 0.010751115 0.010730918 0.020754737 5 1 -0.005387074 -0.003541724 -0.004649943 6 6 0.021644034 -0.009793902 0.008179397 7 1 -0.007041548 -0.003826045 -0.004261471 8 1 -0.000333173 0.004067150 -0.007029050 9 6 -0.014455368 -0.019173460 0.010088257 10 1 0.007016349 0.004416920 0.003413497 11 1 -0.002489550 0.008318913 -0.000330953 12 6 -0.021294131 -0.011552881 -0.017099001 13 1 0.007179040 0.003500791 0.004611418 14 6 -0.240122936 0.018083527 0.028256082 15 1 -0.173542853 -0.047226354 -0.009338609 16 1 0.002466042 -0.003306459 0.003867844 ------------------------------------------------------------------- Cartesian Forces: Max 0.240122936 RMS 0.062283662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.207434925 RMS 0.030832320 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-01 DEPred=-1.07D-01 R= 1.00D+00 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4241D-01 Trust test= 1.00D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04574004 RMS(Int)= 0.02863228 Iteration 2 RMS(Cart)= 0.02523372 RMS(Int)= 0.00125525 Iteration 3 RMS(Cart)= 0.00027232 RMS(Int)= 0.00122290 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00122290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02697 0.00515 0.00993 0.00000 0.00993 2.03690 R2 2.07757 0.03253 0.11112 0.00000 0.11247 2.19004 R3 2.55480 -0.01685 -0.01232 0.00000 -0.01306 2.54174 R4 2.35406 0.19003 0.40012 0.00000 0.40037 2.75442 R5 2.16327 0.20743 0.40590 0.00000 0.40697 2.57025 R6 2.02269 0.00137 0.00136 0.00000 0.00136 2.02404 R7 2.91445 0.00660 0.00854 0.00000 0.00876 2.92321 R8 2.03130 0.00894 0.01858 0.00000 0.01858 2.04988 R9 2.03002 0.00731 0.01602 0.00000 0.01602 2.04604 R10 2.92486 0.00822 0.02936 0.00000 0.03126 2.95612 R11 2.03121 0.00888 0.01841 0.00000 0.01841 2.04962 R12 2.03072 0.00777 0.01743 0.00000 0.01743 2.04816 R13 2.91016 0.00371 -0.00003 0.00000 -0.00041 2.90975 R14 2.02260 0.00121 0.00119 0.00000 0.00119 2.02379 R15 2.56296 -0.01213 0.00401 0.00000 0.00240 2.56536 R16 2.06917 0.03097 0.09433 0.00000 0.09176 2.16093 R17 2.02502 0.00392 0.00602 0.00000 0.00602 2.03103 A1 2.09465 0.00262 0.00050 0.00000 -0.00011 2.09453 A2 2.10413 0.00820 0.01948 0.00000 0.02030 2.12443 A3 2.13191 0.00678 0.00188 0.00000 0.00185 2.13376 A4 2.08438 -0.01085 -0.02004 0.00000 -0.02041 2.06396 A5 1.02418 -0.00018 0.00059 0.00000 0.00249 1.02667 A6 1.55815 -0.00885 -0.00273 0.00000 -0.00493 1.55322 A7 2.16064 -0.00878 -0.02102 0.00000 -0.02039 2.14025 A8 2.09280 -0.00111 -0.00319 0.00000 -0.00284 2.08996 A9 2.09879 0.00805 0.00880 0.00000 0.00771 2.10650 A10 2.09155 -0.00697 -0.00569 0.00000 -0.00521 2.08634 A11 1.91124 0.00413 0.00121 0.00000 0.00005 1.91129 A12 1.89376 -0.01516 -0.03375 0.00000 -0.03457 1.85919 A13 1.93765 0.01827 0.05404 0.00000 0.05668 1.99433 A14 1.91091 0.00105 0.00056 0.00000 0.00076 1.91167 A15 1.89086 -0.01714 -0.03955 0.00000 -0.03863 1.85223 A16 1.91936 0.00890 0.01745 0.00000 0.01547 1.93483 A17 1.89335 -0.01339 -0.03456 0.00000 -0.03440 1.85895 A18 1.92064 0.00927 0.02002 0.00000 0.01836 1.93900 A19 1.92802 0.00982 0.03477 0.00000 0.03795 1.96597 A20 1.90980 -0.00009 -0.00166 0.00000 -0.00114 1.90866 A21 1.91506 0.00688 0.00886 0.00000 0.00730 1.92236 A22 1.89695 -0.01240 -0.02737 0.00000 -0.02793 1.86902 A23 2.09405 -0.00424 -0.00070 0.00000 0.00005 2.09410 A24 2.09209 0.00297 -0.00461 0.00000 -0.00635 2.08574 A25 2.09700 0.00123 0.00520 0.00000 0.00586 2.10286 A26 1.60797 -0.00363 0.01010 0.00000 0.00934 1.61731 A27 1.08402 -0.00292 0.00710 0.00000 0.00591 1.08993 A28 2.02280 0.00430 -0.00452 0.00000 -0.00399 2.01880 A29 2.09467 -0.00575 0.00056 0.00000 -0.00085 2.09383 A30 2.10011 0.00627 0.01143 0.00000 0.01225 2.11236 A31 2.08835 -0.00052 -0.01209 0.00000 -0.01176 2.07659 A32 2.01344 0.01166 0.01254 0.00000 0.01090 2.02434 D1 -1.98027 -0.00977 -0.01648 0.00000 -0.01570 -1.99597 D2 1.16953 -0.00607 -0.00005 0.00000 0.00009 1.16962 D3 -0.03277 -0.00260 -0.01415 0.00000 -0.01242 -0.04519 D4 -0.00744 -0.00765 -0.01488 0.00000 -0.01398 -0.02141 D5 3.12444 -0.01128 -0.03431 0.00000 -0.03395 3.09049 D6 3.12590 -0.01140 -0.03140 0.00000 -0.03015 3.09575 D7 -0.02542 -0.01504 -0.05083 0.00000 -0.05012 -0.07553 D8 -2.23497 -0.01316 -0.02365 0.00000 -0.02172 -2.25669 D9 0.89690 -0.01680 -0.04309 0.00000 -0.04169 0.85521 D10 1.91662 0.00567 0.01774 0.00000 0.01908 1.93569 D11 0.03151 0.00541 0.01766 0.00000 0.01886 0.05037 D12 -2.16151 0.01224 0.04103 0.00000 0.04180 -2.11971 D13 -2.11317 0.00894 0.02679 0.00000 0.02786 -2.08531 D14 0.03603 0.00529 0.01907 0.00000 0.01956 0.05560 D15 1.98079 0.00213 0.00880 0.00000 0.00914 1.98993 D16 -1.58158 -0.01083 -0.02157 0.00000 -0.02049 -1.60208 D17 2.61670 -0.00548 -0.00259 0.00000 -0.00141 2.61529 D18 0.50554 -0.01801 -0.03611 0.00000 -0.03282 0.47272 D19 1.55030 -0.01442 -0.04100 0.00000 -0.04041 1.50989 D20 -0.53461 -0.00908 -0.02201 0.00000 -0.02133 -0.55593 D21 -2.64576 -0.02161 -0.05554 0.00000 -0.05274 -2.69850 D22 1.04098 -0.00732 -0.01244 0.00000 -0.01081 1.03017 D23 3.12982 -0.01011 -0.02354 0.00000 -0.02259 3.10724 D24 -1.05872 -0.01330 -0.02304 0.00000 -0.02035 -1.07907 D25 3.14024 -0.00206 -0.00271 0.00000 -0.00216 3.13808 D26 -1.05410 -0.00485 -0.01381 0.00000 -0.01394 -1.06804 D27 1.04054 -0.00805 -0.01331 0.00000 -0.01170 1.02884 D28 -1.05503 -0.00595 -0.01566 0.00000 -0.01570 -1.07073 D29 1.03382 -0.00874 -0.02676 0.00000 -0.02748 1.00633 D30 3.12846 -0.01193 -0.02626 0.00000 -0.02525 3.10321 D31 -2.78082 -0.01855 -0.05303 0.00000 -0.05148 -2.83230 D32 0.37166 -0.01442 -0.03125 0.00000 -0.02909 0.34257 D33 1.41573 -0.01248 -0.03751 0.00000 -0.03740 1.37833 D34 -1.71497 -0.00835 -0.01573 0.00000 -0.01502 -1.72999 D35 -0.67199 -0.00895 -0.02416 0.00000 -0.02355 -0.69554 D36 2.48049 -0.00482 -0.00238 0.00000 -0.00117 2.47932 D37 0.99866 -0.01547 -0.03768 0.00000 -0.03845 0.96021 D38 -0.02631 -0.01138 -0.05263 0.00000 -0.05179 -0.07810 D39 3.12585 -0.01021 -0.03150 0.00000 -0.03145 3.09440 D40 -2.13202 -0.01130 -0.01586 0.00000 -0.01591 -2.14793 D41 3.12619 -0.00721 -0.03081 0.00000 -0.02925 3.09694 D42 -0.00484 -0.00604 -0.00968 0.00000 -0.00891 -0.01375 D43 -0.02924 -0.00272 -0.01319 0.00000 -0.01216 -0.04141 D44 1.28143 -0.00574 0.00537 0.00000 0.00530 1.28673 D45 -1.87066 -0.00686 -0.01562 0.00000 -0.01448 -1.88514 Item Value Threshold Converged? Maximum Force 0.207435 0.000450 NO RMS Force 0.030832 0.000300 NO Maximum Displacement 0.234331 0.001800 NO RMS Displacement 0.067443 0.001200 NO Predicted change in Energy=-1.250661D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866730 -0.614634 0.871145 2 1 0 2.570743 -1.423353 0.981461 3 1 0 1.248234 -0.256122 1.783299 4 6 0 1.698709 0.021647 -0.301892 5 1 0 2.288609 -0.262126 -1.149653 6 6 0 0.634204 1.134008 -0.451430 7 1 0 -0.297654 0.699527 -0.797181 8 1 0 1.011104 1.822690 -1.197046 9 6 0 0.296586 1.883862 0.879288 10 1 0 1.225568 2.318031 1.232666 11 1 0 -0.427063 2.672722 0.709775 12 6 0 -0.294403 0.950651 1.952019 13 1 0 -0.824884 1.362469 2.786232 14 6 0 -0.103632 -0.389595 1.850833 15 1 0 0.425624 -0.823663 0.934808 16 1 0 -0.468043 -1.059793 2.607922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077882 0.000000 3 H 1.158919 1.937628 0.000000 4 C 1.345028 2.120251 2.151304 0.000000 5 H 2.094246 2.443296 3.112013 1.071078 0.000000 6 C 2.515169 3.513325 2.702500 1.546894 2.274591 7 H 3.032308 3.987216 3.156250 2.165710 2.781685 8 H 3.309088 4.208939 3.641449 2.125525 2.445552 9 C 2.950915 4.014959 2.510458 2.613231 3.562306 10 H 3.023625 3.983786 2.632485 2.802161 3.669156 11 H 4.011762 5.083156 3.540791 3.545500 4.409726 12 C 2.879046 3.845379 1.965832 3.148915 4.214636 13 H 3.849842 4.748503 2.814876 4.207474 5.274878 14 C 2.211958 2.996121 1.360116 2.837566 3.839529 15 H 1.457578 2.227855 1.311002 1.965890 2.851493 16 H 2.943760 3.465800 2.066760 3.785676 4.728083 6 7 8 9 10 6 C 0.000000 7 H 1.084747 0.000000 8 H 1.082719 1.770377 0.000000 9 C 1.564313 2.136894 2.196689 0.000000 10 H 2.141915 3.009990 2.488947 1.084613 0.000000 11 H 2.200528 2.486194 2.535122 1.083837 1.769296 12 C 2.583118 2.760648 3.518723 1.539774 2.167374 13 H 3.558593 3.682161 4.410120 2.272880 2.744271 14 C 2.857653 2.869810 3.927647 2.504532 3.078984 15 H 2.407828 2.417235 3.448300 2.711166 3.255591 16 H 3.922670 3.836530 4.997436 3.498276 4.021112 11 12 13 14 15 11 H 0.000000 12 C 2.127510 0.000000 13 H 2.487307 1.070941 0.000000 14 C 3.283962 1.357532 2.113032 0.000000 15 H 3.605887 2.168260 3.125814 1.143516 0.000000 16 H 4.187638 2.121850 2.454890 1.074777 1.911468 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 -1.119418 -1.108652 -0.411242 2 1 0 -1.789653 -1.925509 -0.624219 3 1 0 0.019519 -1.232811 -0.585893 4 6 0 -1.570021 0.078828 0.031420 5 1 0 -2.621975 0.233393 0.160688 6 6 0 -0.582367 1.212905 0.393757 7 1 0 -0.334673 1.154409 1.448225 8 1 0 -1.096503 2.144561 0.193853 9 6 0 0.777965 1.151128 -0.376150 10 1 0 0.537143 1.205560 -1.432288 11 1 0 1.415412 1.986155 -0.109517 12 6 0 1.569668 -0.135527 -0.078447 13 1 0 2.616049 -0.183724 -0.301332 14 6 0 0.923423 -1.215561 0.430264 15 1 0 -0.183854 -1.141099 0.705987 16 1 0 1.443037 -2.139655 0.606886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9124064 3.8163044 2.4342638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4340014470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.495657575 A.U. after 15 cycles Convg = 0.2872D-08 -V/T = 2.0000 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 0.107538135 0.034602063 -0.011364795 2 1 0.001080021 0.000613391 -0.002113041 3 1 0.135156256 -0.006543033 -0.026588095 4 6 0.000125270 0.002419456 0.030722465 5 1 -0.006136896 -0.001274760 -0.005893655 6 6 0.009117019 -0.007056604 0.003904655 7 1 0.000858765 -0.002449643 -0.005883269 8 1 -0.005573057 0.004205259 -0.000204313 9 6 -0.003528954 -0.010991302 0.005698523 10 1 -0.000892021 0.002962551 0.005208680 11 1 0.003803576 0.003356452 -0.004694922 12 6 0.001196625 -0.033894391 -0.020808256 13 1 0.006191979 0.004297057 0.003386065 14 6 -0.128777363 0.018266860 -0.008491220 15 1 -0.119993428 -0.007627235 0.035792758 16 1 -0.000165928 -0.000886119 0.001328420 ------------------------------------------------------------------- Cartesian Forces: Max 0.135156256 RMS 0.037585276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.119883444 RMS 0.018430946 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.203 exceeds DXMaxT= 0.505 scaled by 0.839 Quartic linear search produced a step of 1.67746. Iteration 1 RMS(Cart)= 0.06497880 RMS(Int)= 0.06734932 Iteration 2 RMS(Cart)= 0.02862576 RMS(Int)= 0.03500557 Iteration 3 RMS(Cart)= 0.02730708 RMS(Int)= 0.00546861 Iteration 4 RMS(Cart)= 0.00390606 RMS(Int)= 0.00337258 Iteration 5 RMS(Cart)= 0.00001269 RMS(Int)= 0.00337257 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00337257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03690 0.00003 0.01666 0.00000 0.01666 2.05356 R2 2.19004 -0.02467 0.18867 0.00000 0.19079 2.38083 R3 2.54174 -0.01878 -0.02191 0.00000 -0.02401 2.51772 R4 2.75442 0.11213 0.67160 0.00000 0.67185 3.42628 R5 2.57025 0.11988 0.68268 0.00000 0.68561 3.25586 R6 2.02404 0.00162 0.00228 0.00000 0.00228 2.02632 R7 2.92321 -0.00324 0.01469 0.00000 0.01536 2.93856 R8 2.04988 0.00212 0.03117 0.00000 0.03117 2.08104 R9 2.04604 0.00088 0.02688 0.00000 0.02688 2.07292 R10 2.95612 -0.00533 0.05244 0.00000 0.05742 3.01354 R11 2.04962 0.00212 0.03088 0.00000 0.03088 2.08050 R12 2.04816 0.00064 0.02924 0.00000 0.02924 2.07740 R13 2.90975 -0.00246 -0.00069 0.00000 -0.00151 2.90824 R14 2.02379 0.00122 0.00199 0.00000 0.00199 2.02577 R15 2.56536 -0.02998 0.00402 0.00000 -0.00033 2.56504 R16 2.16093 -0.02467 0.15393 0.00000 0.14804 2.30898 R17 2.03103 0.00154 0.01009 0.00000 0.01009 2.04113 A1 2.09453 0.00229 -0.00019 0.00000 -0.00120 2.09333 A2 2.12443 0.00316 0.03405 0.00000 0.03637 2.16080 A3 2.13376 0.00643 0.00310 0.00000 0.00282 2.13658 A4 2.06396 -0.00546 -0.03424 0.00000 -0.03598 2.02798 A5 1.02667 -0.00280 0.00418 0.00000 0.00881 1.03548 A6 1.55322 -0.00573 -0.00826 0.00000 -0.01426 1.53896 A7 2.14025 0.00016 -0.03420 0.00000 -0.03292 2.10733 A8 2.08996 0.00065 -0.00476 0.00000 -0.00388 2.08608 A9 2.10650 0.01009 0.01293 0.00000 0.00944 2.11594 A10 2.08634 -0.01078 -0.00874 0.00000 -0.00695 2.07939 A11 1.91129 0.00235 0.00009 0.00000 -0.00290 1.90839 A12 1.85919 -0.00120 -0.05799 0.00000 -0.06012 1.79907 A13 1.99433 0.00036 0.09507 0.00000 0.10159 2.09592 A14 1.91167 -0.00193 0.00127 0.00000 0.00142 1.91309 A15 1.85223 -0.00231 -0.06479 0.00000 -0.06196 1.79027 A16 1.93483 0.00269 0.02596 0.00000 0.02047 1.95530 A17 1.85895 -0.00177 -0.05771 0.00000 -0.05682 1.80213 A18 1.93900 0.00185 0.03080 0.00000 0.02597 1.96498 A19 1.96597 0.00063 0.06366 0.00000 0.07187 2.03784 A20 1.90866 -0.00158 -0.00191 0.00000 -0.00074 1.90792 A21 1.92236 0.00210 0.01224 0.00000 0.00811 1.93047 A22 1.86902 -0.00122 -0.04685 0.00000 -0.04839 1.82062 A23 2.09410 -0.00874 0.00009 0.00000 0.00240 2.09650 A24 2.08574 0.00938 -0.01065 0.00000 -0.01576 2.06999 A25 2.10286 -0.00070 0.00983 0.00000 0.01150 2.11436 A26 1.61731 -0.00462 0.01566 0.00000 0.01242 1.62973 A27 1.08993 -0.00322 0.00991 0.00000 0.00808 1.09801 A28 2.01880 0.00471 -0.00670 0.00000 -0.00564 2.01316 A29 2.09383 -0.00459 -0.00142 0.00000 -0.00549 2.08833 A30 2.11236 0.00411 0.02055 0.00000 0.02286 2.13522 A31 2.07659 0.00052 -0.01973 0.00000 -0.01859 2.05800 A32 2.02434 0.00566 0.01828 0.00000 0.01342 2.03776 D1 -1.99597 -0.00676 -0.02633 0.00000 -0.02410 -2.02007 D2 1.16962 -0.00661 0.00015 0.00000 -0.00031 1.16931 D3 -0.04519 -0.00088 -0.02084 0.00000 -0.01680 -0.06199 D4 -0.02141 -0.00366 -0.02345 0.00000 -0.02102 -0.04243 D5 3.09049 -0.00587 -0.05694 0.00000 -0.05584 3.03465 D6 3.09575 -0.00383 -0.05057 0.00000 -0.04643 3.04932 D7 -0.07553 -0.00604 -0.08407 0.00000 -0.08126 -0.15679 D8 -2.25669 -0.00883 -0.03644 0.00000 -0.03058 -2.28727 D9 0.85521 -0.01104 -0.06994 0.00000 -0.06541 0.78980 D10 1.93569 0.00285 0.03200 0.00000 0.03526 1.97095 D11 0.05037 0.00404 0.03164 0.00000 0.03382 0.08419 D12 -2.11971 0.00537 0.07011 0.00000 0.07171 -2.04800 D13 -2.08531 0.00570 0.04673 0.00000 0.04898 -2.03633 D14 0.05560 0.00399 0.03282 0.00000 0.03333 0.08893 D15 1.98993 0.00180 0.01533 0.00000 0.01626 2.00619 D16 -1.60208 -0.00749 -0.03438 0.00000 -0.03097 -1.63305 D17 2.61529 -0.00577 -0.00237 0.00000 0.00092 2.61620 D18 0.47272 -0.00854 -0.05506 0.00000 -0.04562 0.42710 D19 1.50989 -0.00951 -0.06778 0.00000 -0.06562 1.44427 D20 -0.55593 -0.00778 -0.03578 0.00000 -0.03373 -0.58966 D21 -2.69850 -0.01056 -0.08847 0.00000 -0.08026 -2.77876 D22 1.03017 -0.00412 -0.01813 0.00000 -0.01355 1.01662 D23 3.10724 -0.00608 -0.03789 0.00000 -0.03502 3.07221 D24 -1.07907 -0.00591 -0.03414 0.00000 -0.02635 -1.10542 D25 3.13808 -0.00257 -0.00362 0.00000 -0.00211 3.13597 D26 -1.06804 -0.00453 -0.02338 0.00000 -0.02359 -1.09163 D27 1.02884 -0.00436 -0.01963 0.00000 -0.01492 1.01392 D28 -1.07073 -0.00481 -0.02634 0.00000 -0.02629 -1.09702 D29 1.00633 -0.00677 -0.04610 0.00000 -0.04776 0.95857 D30 3.10321 -0.00660 -0.04236 0.00000 -0.03909 3.06412 D31 -2.83230 -0.00921 -0.08635 0.00000 -0.08142 -2.91372 D32 0.34257 -0.00689 -0.04880 0.00000 -0.04204 0.30053 D33 1.37833 -0.00880 -0.06275 0.00000 -0.06210 1.31623 D34 -1.72999 -0.00648 -0.02519 0.00000 -0.02272 -1.75272 D35 -0.69554 -0.00733 -0.03951 0.00000 -0.03775 -0.73330 D36 2.47932 -0.00502 -0.00196 0.00000 0.00162 2.48094 D37 0.96021 -0.00991 -0.06450 0.00000 -0.06575 0.89447 D38 -0.07810 -0.00442 -0.08687 0.00000 -0.08463 -0.16274 D39 3.09440 -0.00567 -0.05275 0.00000 -0.05286 3.04154 D40 -2.14793 -0.00743 -0.02669 0.00000 -0.02577 -2.17370 D41 3.09694 -0.00194 -0.04907 0.00000 -0.04466 3.05228 D42 -0.01375 -0.00319 -0.01495 0.00000 -0.01288 -0.02663 D43 -0.04141 -0.00092 -0.02040 0.00000 -0.01803 -0.05944 D44 1.28673 -0.00632 0.00890 0.00000 0.00788 1.29461 D45 -1.88514 -0.00503 -0.02429 0.00000 -0.02177 -1.90691 Item Value Threshold Converged? Maximum Force 0.119883 0.000450 NO RMS Force 0.018431 0.000300 NO Maximum Displacement 0.396364 0.001800 NO RMS Displacement 0.114532 0.001200 NO Predicted change in Energy=-3.675752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037277 -0.662596 0.754116 2 1 0 2.725776 -1.500937 0.817858 3 1 0 1.457980 -0.244397 1.791817 4 6 0 1.794014 0.013150 -0.368057 5 1 0 2.323890 -0.242842 -1.264434 6 6 0 0.694492 1.111240 -0.425808 7 1 0 -0.248039 0.665375 -0.780161 8 1 0 1.078928 1.807994 -1.180809 9 6 0 0.243858 1.862228 0.906863 10 1 0 1.180944 2.308083 1.274540 11 1 0 -0.487705 2.660054 0.715100 12 6 0 -0.411343 1.000001 2.000353 13 1 0 -0.920657 1.466556 2.820168 14 6 0 -0.254924 -0.347231 1.946280 15 1 0 0.246110 -0.858359 0.956004 16 1 0 -0.610169 -1.002000 2.728414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086697 0.000000 3 H 1.259880 2.033420 0.000000 4 C 1.332322 2.137062 2.200979 0.000000 5 H 2.081558 2.465817 3.176550 1.072283 0.000000 6 C 2.518291 3.535009 2.708972 1.555020 2.278545 7 H 3.056171 4.011253 3.217648 2.182936 2.770234 8 H 3.281186 4.201880 3.632147 2.096039 2.400594 9 C 3.100712 4.180755 2.587490 2.729010 3.670474 10 H 3.135137 4.135662 2.619061 2.888027 3.776233 11 H 4.173375 5.258409 3.657984 3.658631 4.500047 12 C 3.211398 4.182643 2.255301 3.383319 4.436777 13 H 4.189419 5.109964 3.105282 4.432449 5.489362 14 C 2.602863 3.389535 1.722926 3.111942 4.119449 15 H 1.813107 2.565294 1.595043 2.215552 3.102639 16 H 3.319942 3.876557 2.393411 4.049538 5.012769 6 7 8 9 10 6 C 0.000000 7 H 1.101239 0.000000 8 H 1.096943 1.796368 0.000000 9 C 1.594699 2.126140 2.249146 0.000000 10 H 2.135475 2.993707 2.507835 1.100956 0.000000 11 H 2.257894 2.504395 2.602848 1.099311 1.794783 12 C 2.668615 2.805335 3.604657 1.538975 2.184780 13 H 3.642981 3.749223 4.485837 2.274507 2.741142 14 C 2.941995 2.908419 4.025275 2.492163 3.092514 15 H 2.447401 2.362248 3.516958 2.721031 3.316887 16 H 4.014604 3.901459 5.102072 3.500173 4.034661 11 12 13 14 15 11 H 0.000000 12 C 2.100829 0.000000 13 H 2.458291 1.071993 0.000000 14 C 3.257876 1.357360 2.120543 0.000000 15 H 3.602187 2.230788 3.200263 1.221857 0.000000 16 H 4.180798 2.139536 2.489697 1.080118 1.973648 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 -1.351013 -1.091932 -0.411256 2 1 0 -2.062884 -1.900365 -0.554730 3 1 0 -0.147921 -1.245604 -0.752215 4 6 0 -1.678867 0.108837 0.063874 5 1 0 -2.704372 0.325678 0.289946 6 6 0 -0.592246 1.175942 0.377926 7 1 0 -0.307309 1.104959 1.439293 8 1 0 -1.115841 2.123259 0.199826 9 6 0 0.818127 1.123257 -0.364462 10 1 0 0.545497 1.187575 -1.429187 11 1 0 1.464970 1.972729 -0.102783 12 6 0 1.692857 -0.115704 -0.103181 13 1 0 2.723655 -0.118216 -0.397492 14 6 0 1.110661 -1.222662 0.424186 15 1 0 -0.037849 -1.163239 0.836893 16 1 0 1.644935 -2.153197 0.547923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0161433 3.2217957 2.2008037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0004693186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.579411873 A.U. after 14 cycles Convg = 0.4500D-08 -V/T = 2.0037 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 0.016420697 0.038719218 0.046416421 2 1 -0.003050859 0.009260783 -0.000282468 3 1 0.079576061 -0.033807704 -0.067651219 4 6 -0.012853710 -0.002177453 0.036528070 5 1 -0.007110183 0.001646165 -0.006254885 6 6 -0.009838746 -0.004746735 -0.007261650 7 1 0.012831432 0.000029269 -0.008164971 8 1 -0.014451271 0.004424221 0.009471763 9 6 0.012688606 0.005097416 0.003343814 10 1 -0.013045421 0.001334451 0.006764887 11 1 0.014260605 -0.003171340 -0.011223342 12 6 0.024694068 -0.054223741 -0.024088403 13 1 0.004969621 0.004288939 0.001079412 14 6 -0.036516793 0.006198872 -0.044627862 15 1 -0.067588875 0.025215829 0.069915381 16 1 -0.000985234 0.001911810 -0.003964948 ------------------------------------------------------------------- Cartesian Forces: Max 0.079576061 RMS 0.027686695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080526315 RMS 0.015227971 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00965 0.01341 0.01516 0.01694 Eigenvalues --- 0.02756 0.03231 0.03614 0.03934 0.04228 Eigenvalues --- 0.04492 0.05281 0.05728 0.09085 0.09744 Eigenvalues --- 0.10263 0.10687 0.11628 0.12252 0.12537 Eigenvalues --- 0.14395 0.15213 0.15923 0.16021 0.18388 Eigenvalues --- 0.19585 0.25951 0.26741 0.28011 0.28146 Eigenvalues --- 0.33121 0.37165 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39733 Eigenvalues --- 0.51120 0.52557 RFO step: Lambda=-7.01872868D-02 EMin= 4.84650980D-03 Quartic linear search produced a step of 0.34391. Iteration 1 RMS(Cart)= 0.04616711 RMS(Int)= 0.02616854 Iteration 2 RMS(Cart)= 0.02373146 RMS(Int)= 0.00115484 Iteration 3 RMS(Cart)= 0.00019033 RMS(Int)= 0.00114350 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00114350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05356 -0.00909 0.00573 -0.02383 -0.01810 2.03546 R2 2.38083 -0.08053 0.06561 -0.18718 -0.12132 2.25951 R3 2.51772 -0.01176 -0.00826 -0.02000 -0.02891 2.48881 R4 3.42628 0.03980 0.23106 0.15596 0.38659 3.81287 R5 3.25586 0.04271 0.23579 0.14748 0.38352 3.63938 R6 2.02632 0.00132 0.00078 0.00312 0.00391 2.03023 R7 2.93856 -0.01176 0.00528 -0.04069 -0.03502 2.90354 R8 2.08104 -0.00837 0.01072 -0.02094 -0.01022 2.07082 R9 2.07292 -0.00877 0.00924 -0.02196 -0.01271 2.06021 R10 3.01354 -0.02118 0.01975 -0.06113 -0.03997 2.97358 R11 2.08050 -0.00830 0.01062 -0.02080 -0.01018 2.07032 R12 2.07740 -0.00983 0.01006 -0.02452 -0.01447 2.06293 R13 2.90824 -0.00487 -0.00052 -0.02107 -0.02126 2.88698 R14 2.02577 0.00033 0.00068 0.00048 0.00116 2.02693 R15 2.56504 -0.04083 -0.00011 -0.07396 -0.07491 2.49013 R16 2.30898 -0.07532 0.05091 -0.18203 -0.13222 2.17676 R17 2.04113 -0.00371 0.00347 -0.01019 -0.00672 2.03440 A1 2.09333 -0.00047 -0.00041 -0.00894 -0.01033 2.08300 A2 2.16080 0.00088 0.01251 0.00577 0.01911 2.17991 A3 2.13658 0.00469 0.00097 0.01368 0.01617 2.15275 A4 2.02798 -0.00037 -0.01237 0.00383 -0.00847 2.01951 A5 1.03548 -0.00082 0.00303 -0.00632 -0.00224 1.03324 A6 1.53896 -0.00457 -0.00490 -0.01843 -0.02618 1.51279 A7 2.10733 0.00203 -0.01132 0.00756 -0.00395 2.10338 A8 2.08608 0.00068 -0.00133 0.01037 0.00919 2.09527 A9 2.11594 0.01543 0.00325 0.05679 0.05930 2.17524 A10 2.07939 -0.01609 -0.00239 -0.06714 -0.06918 2.01020 A11 1.90839 0.00010 -0.00100 -0.01228 -0.01382 1.89458 A12 1.79907 0.01558 -0.02068 0.07881 0.05688 1.85595 A13 2.09592 -0.01905 0.03494 -0.06370 -0.02659 2.06933 A14 1.91309 -0.00578 0.00049 -0.03143 -0.03018 1.88291 A15 1.79027 0.01341 -0.02131 0.07878 0.05812 1.84839 A16 1.95530 -0.00482 0.00704 -0.05536 -0.04915 1.90615 A17 1.80213 0.01219 -0.01954 0.07124 0.05187 1.85401 A18 1.96498 -0.00786 0.00893 -0.06675 -0.05876 1.90622 A19 2.03784 -0.01147 0.02472 -0.03208 -0.00480 2.03304 A20 1.90792 -0.00428 -0.00026 -0.02513 -0.02432 1.88360 A21 1.93047 -0.00233 0.00279 -0.02391 -0.02226 1.90822 A22 1.82062 0.01306 -0.01664 0.07108 0.05365 1.87427 A23 2.09650 -0.01481 0.00082 -0.05667 -0.05568 2.04082 A24 2.06999 0.02028 -0.00542 0.07103 0.06511 2.13509 A25 2.11436 -0.00543 0.00396 -0.01437 -0.01041 2.10395 A26 1.62973 -0.00826 0.00427 -0.04007 -0.03817 1.59156 A27 1.09801 -0.00009 0.00278 0.00111 0.00370 1.10171 A28 2.01316 0.00438 -0.00194 0.01417 0.01397 2.02713 A29 2.08833 -0.00484 -0.00189 -0.02592 -0.02793 2.06040 A30 2.13522 0.00469 0.00786 0.02684 0.03537 2.17059 A31 2.05800 0.00029 -0.00639 0.00002 -0.00705 2.05095 A32 2.03776 -0.00125 0.00461 -0.00602 -0.00320 2.03455 D1 -2.02007 -0.00526 -0.00829 -0.03919 -0.04614 -2.06621 D2 1.16931 -0.00623 -0.00011 -0.05423 -0.05388 1.11543 D3 -0.06199 0.00036 -0.00578 -0.02123 -0.02304 -0.08504 D4 -0.04243 -0.00114 -0.00723 0.00645 -0.00028 -0.04271 D5 3.03465 -0.00145 -0.01921 0.00431 -0.01489 3.01976 D6 3.04932 -0.00017 -0.01597 0.02169 0.00700 3.05632 D7 -0.15679 -0.00048 -0.02794 0.01955 -0.00760 -0.16439 D8 -2.28727 -0.00388 -0.01052 0.00112 -0.00882 -2.29610 D9 0.78980 -0.00419 -0.02249 -0.00102 -0.02342 0.76638 D10 1.97095 0.00029 0.01213 0.01879 0.03210 2.00305 D11 0.08419 0.00322 0.01163 0.03870 0.05303 0.13721 D12 -2.04800 0.00005 0.02466 0.01810 0.04338 -2.00462 D13 -2.03633 0.00428 0.01685 0.04865 0.06616 -1.97016 D14 0.08893 0.00339 0.01146 0.04120 0.05483 0.14376 D15 2.00619 0.00207 0.00559 0.03629 0.04265 2.04884 D16 -1.63305 -0.00616 -0.01065 -0.04942 -0.05962 -1.69267 D17 2.61620 -0.00750 0.00032 -0.04813 -0.04753 2.56867 D18 0.42710 -0.00136 -0.01569 0.00194 -0.01167 0.41543 D19 1.44427 -0.00586 -0.02257 -0.04876 -0.07101 1.37326 D20 -0.58966 -0.00720 -0.01160 -0.04748 -0.05892 -0.64858 D21 -2.77876 -0.00106 -0.02760 0.00260 -0.02306 -2.80183 D22 1.01662 -0.00199 -0.00466 -0.01992 -0.02310 0.99352 D23 3.07221 -0.00364 -0.01205 -0.03981 -0.05134 3.02087 D24 -1.10542 -0.00131 -0.00906 -0.02337 -0.03072 -1.13614 D25 3.13597 -0.00265 -0.00073 -0.01097 -0.01094 3.12503 D26 -1.09163 -0.00429 -0.00811 -0.03086 -0.03918 -1.13081 D27 1.01392 -0.00196 -0.00513 -0.01441 -0.01855 0.99537 D28 -1.09702 -0.00399 -0.00904 -0.02835 -0.03758 -1.13460 D29 0.95857 -0.00563 -0.01643 -0.04824 -0.06582 0.89275 D30 3.06412 -0.00330 -0.01344 -0.03180 -0.04520 3.01892 D31 -2.91372 0.00101 -0.02800 0.00657 -0.02024 -2.93396 D32 0.30053 0.00054 -0.01446 0.00721 -0.00581 0.29472 D33 1.31623 -0.00534 -0.02136 -0.04668 -0.06795 1.24828 D34 -1.75272 -0.00581 -0.00782 -0.04604 -0.05352 -1.80623 D35 -0.73330 -0.00647 -0.01298 -0.04521 -0.05777 -0.79106 D36 2.48094 -0.00694 0.00056 -0.04457 -0.04334 2.43761 D37 0.89447 -0.00255 -0.02261 0.00120 -0.02183 0.87264 D38 -0.16274 0.00145 -0.02911 0.01818 -0.01033 -0.17306 D39 3.04154 -0.00125 -0.01818 0.00045 -0.01794 3.02360 D40 -2.17370 -0.00264 -0.00886 0.00363 -0.00509 -2.17880 D41 3.05228 0.00137 -0.01536 0.02060 0.00641 3.05869 D42 -0.02663 -0.00133 -0.00443 0.00287 -0.00121 -0.02784 D43 -0.05944 0.00055 -0.00620 -0.01966 -0.02243 -0.08187 D44 1.29461 -0.00728 0.00271 -0.05500 -0.05186 1.24275 D45 -1.90691 -0.00453 -0.00749 -0.03703 -0.04318 -1.95009 Item Value Threshold Converged? Maximum Force 0.080526 0.000450 NO RMS Force 0.015228 0.000300 NO Maximum Displacement 0.250270 0.001800 NO RMS Displacement 0.059896 0.001200 NO Predicted change in Energy=-4.092291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099732 -0.648251 0.747077 2 1 0 2.793683 -1.471189 0.784332 3 1 0 1.583843 -0.270537 1.757446 4 6 0 1.793288 0.030418 -0.339225 5 1 0 2.276791 -0.198525 -1.270911 6 6 0 0.693331 1.100224 -0.419223 7 1 0 -0.215625 0.636503 -0.818726 8 1 0 1.037208 1.840194 -1.142246 9 6 0 0.258165 1.832322 0.903925 10 1 0 1.166905 2.283653 1.317157 11 1 0 -0.435075 2.638680 0.657108 12 6 0 -0.408560 0.968273 1.972960 13 1 0 -0.882673 1.481821 2.786575 14 6 0 -0.329122 -0.347033 1.966534 15 1 0 0.113673 -0.858436 1.034198 16 1 0 -0.695132 -0.981795 2.755265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077118 0.000000 3 H 1.195681 1.962709 0.000000 4 C 1.317023 2.125557 2.128490 0.000000 5 H 2.075061 2.472019 3.107460 1.074351 0.000000 6 C 2.528909 3.531598 2.722110 1.536486 2.217987 7 H 3.076233 4.008503 3.270699 2.152439 2.667186 8 H 3.300130 4.214519 3.627976 2.119385 2.389455 9 C 3.093414 4.166094 2.628295 2.673739 3.595705 10 H 3.129092 4.126640 2.625182 2.865838 3.753818 11 H 4.151777 5.228010 3.708142 3.572298 4.372780 12 C 3.226060 4.197401 2.356007 3.327748 4.369809 13 H 4.194222 5.122972 3.195868 4.363252 5.410081 14 C 2.734435 3.523243 1.925878 3.156520 4.158592 15 H 2.017683 2.760498 1.740722 2.344666 3.229256 16 H 3.457649 4.036820 2.587520 4.097887 5.065169 6 7 8 9 10 6 C 0.000000 7 H 1.095829 0.000000 8 H 1.090216 1.767237 0.000000 9 C 1.573549 2.149880 2.189471 0.000000 10 H 2.154018 3.030922 2.502427 1.095568 0.000000 11 H 2.190579 2.496990 2.458226 1.091657 1.768629 12 C 2.637066 2.817944 3.543304 1.527724 2.154621 13 H 3.592569 3.762674 4.387484 2.229066 2.646299 14 C 2.971834 2.955994 4.039224 2.494721 3.095206 15 H 2.506948 2.403458 3.587817 2.697782 3.325972 16 H 4.042277 3.952497 5.114217 3.500784 4.024734 11 12 13 14 15 11 H 0.000000 12 C 2.126600 0.000000 13 H 2.464406 1.072606 0.000000 14 C 3.261948 1.317718 2.079325 0.000000 15 H 3.559936 2.119167 3.088743 1.151890 0.000000 16 H 4.192580 2.120587 2.470942 1.076561 1.905637 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 -1.376393 -1.115710 -0.420935 2 1 0 -2.086588 -1.916634 -0.540637 3 1 0 -0.253102 -1.266749 -0.801802 4 6 0 -1.654696 0.069273 0.081968 5 1 0 -2.661170 0.307465 0.372664 6 6 0 -0.610943 1.153438 0.391734 7 1 0 -0.355461 1.097524 1.455897 8 1 0 -1.101552 2.110866 0.215086 9 6 0 0.758490 1.122598 -0.382708 10 1 0 0.508320 1.160887 -1.448643 11 1 0 1.329343 2.020665 -0.139159 12 6 0 1.663680 -0.079388 -0.118510 13 1 0 2.671153 -0.017889 -0.481413 14 6 0 1.218700 -1.187947 0.437792 15 1 0 0.158218 -1.180543 0.887427 16 1 0 1.797809 -2.089180 0.544537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0300562 3.1892303 2.2071808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8436569158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.636258343 A.U. after 13 cycles Convg = 0.3061D-08 -V/T = 2.0026 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 -0.001291912 0.032988169 0.053395089 2 1 0.000739667 0.005434151 -0.001168389 3 1 0.053636480 -0.030778399 -0.055532353 4 6 -0.006377957 0.000861804 0.003539725 5 1 -0.003377559 -0.001693038 -0.003072248 6 6 -0.004846252 -0.001206264 0.001760377 7 1 0.006977201 0.000931242 -0.002970032 8 1 -0.005880934 0.000878106 0.003929363 9 6 0.006600393 0.000168366 -0.002643865 10 1 -0.007253490 -0.000213170 0.002338709 11 1 0.006086579 -0.001614012 -0.003010489 12 6 0.009633709 -0.004943608 -0.005552325 13 1 0.002780062 0.003324289 0.002145232 14 6 -0.017342678 -0.022447397 -0.040973476 15 1 -0.037469407 0.015186899 0.049843664 16 1 -0.002613902 0.003122862 -0.002028983 ------------------------------------------------------------------- Cartesian Forces: Max 0.055532353 RMS 0.019390351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064275975 RMS 0.009755001 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.68D-02 DEPred=-4.09D-02 R= 1.39D+00 SS= 1.41D+00 RLast= 6.72D-01 DXNew= 8.4853D-01 2.0147D+00 Trust test= 1.39D+00 RLast= 6.72D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00949 0.01404 0.01572 0.01723 Eigenvalues --- 0.02658 0.03273 0.03624 0.03965 0.04228 Eigenvalues --- 0.04508 0.05297 0.05426 0.06128 0.09762 Eigenvalues --- 0.10087 0.10592 0.10864 0.11706 0.12408 Eigenvalues --- 0.14599 0.15261 0.15905 0.16086 0.18441 Eigenvalues --- 0.21137 0.25605 0.26772 0.27958 0.28008 Eigenvalues --- 0.30135 0.33930 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37485 Eigenvalues --- 0.51099 0.56831 RFO step: Lambda=-2.13398417D-02 EMin= 4.95897358D-03 Quartic linear search produced a step of 1.24879. Iteration 1 RMS(Cart)= 0.05950184 RMS(Int)= 0.05094598 Iteration 2 RMS(Cart)= 0.02673929 RMS(Int)= 0.01884626 Iteration 3 RMS(Cart)= 0.01690460 RMS(Int)= 0.00396336 Iteration 4 RMS(Cart)= 0.00008729 RMS(Int)= 0.00396255 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00396255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03546 -0.00372 -0.02260 0.00396 -0.01864 2.01682 R2 2.25951 -0.06428 -0.15150 -0.14067 -0.29096 1.96855 R3 2.48881 0.00299 -0.03610 0.02967 -0.00739 2.48143 R4 3.81287 0.02143 0.48277 0.05506 0.53533 4.34819 R5 3.63938 0.02731 0.47894 0.07149 0.55023 4.18961 R6 2.03023 0.00151 0.00488 0.00507 0.00995 2.04018 R7 2.90354 -0.00547 -0.04374 -0.00407 -0.04761 2.85593 R8 2.07082 -0.00510 -0.01277 -0.00493 -0.01770 2.05311 R9 2.06021 -0.00386 -0.01587 0.00278 -0.01310 2.04711 R10 2.97358 -0.01104 -0.04991 -0.00688 -0.05571 2.91787 R11 2.07032 -0.00522 -0.01271 -0.00580 -0.01852 2.05181 R12 2.06293 -0.00438 -0.01806 0.00281 -0.01525 2.04768 R13 2.88698 -0.00318 -0.02655 -0.00473 -0.03000 2.85698 R14 2.02693 0.00199 0.00145 0.01036 0.01181 2.03874 R15 2.49013 0.00032 -0.09355 0.07772 -0.01553 2.47459 R16 2.17676 -0.05196 -0.16511 -0.08196 -0.24522 1.93154 R17 2.03440 -0.00244 -0.00839 -0.00334 -0.01173 2.02267 A1 2.08300 -0.00121 -0.01290 -0.01585 -0.03179 2.05121 A2 2.17991 -0.00261 0.02386 -0.04080 -0.01560 2.16431 A3 2.15275 0.00246 0.02019 0.01312 0.04032 2.19307 A4 2.01951 0.00386 -0.01058 0.05788 0.04815 2.06766 A5 1.03324 -0.00022 -0.00280 -0.01034 -0.01309 1.02015 A6 1.51279 -0.00078 -0.03269 0.00419 -0.03297 1.47981 A7 2.10338 0.00303 -0.00493 0.02125 0.01145 2.11483 A8 2.09527 0.00021 0.01148 -0.00003 0.01200 2.10727 A9 2.17524 0.00408 0.07406 -0.04162 0.03128 2.20653 A10 2.01020 -0.00423 -0.08640 0.04322 -0.04267 1.96753 A11 1.89458 0.00084 -0.01725 0.00966 -0.00748 1.88710 A12 1.85595 0.00525 0.07104 -0.03104 0.03839 1.89434 A13 2.06933 -0.00807 -0.03320 0.00741 -0.02443 2.04490 A14 1.88291 -0.00251 -0.03769 0.00334 -0.03271 1.85020 A15 1.84839 0.00580 0.07258 -0.01452 0.05829 1.90668 A16 1.90615 -0.00122 -0.06137 0.02574 -0.03488 1.87127 A17 1.85401 0.00446 0.06478 -0.01630 0.04864 1.90264 A18 1.90622 -0.00148 -0.07338 0.04060 -0.03290 1.87332 A19 2.03304 -0.00412 -0.00599 0.00753 0.00324 2.03628 A20 1.88360 -0.00183 -0.03037 -0.00005 -0.02867 1.85492 A21 1.90822 -0.00069 -0.02779 0.00333 -0.02533 1.88288 A22 1.87427 0.00363 0.06700 -0.03469 0.03156 1.90583 A23 2.04082 -0.00562 -0.06953 0.01160 -0.05846 1.98236 A24 2.13509 0.00562 0.08131 -0.03457 0.04779 2.18288 A25 2.10395 0.00005 -0.01300 0.02483 0.01124 2.11519 A26 1.59156 -0.00405 -0.04766 -0.01578 -0.07020 1.52136 A27 1.10171 -0.00133 0.00462 -0.01695 -0.00989 1.09182 A28 2.02713 0.00390 0.01744 0.02284 0.04748 2.07461 A29 2.06040 0.00009 -0.03488 0.04731 0.01515 2.07555 A30 2.17059 -0.00022 0.04417 -0.04047 0.00436 2.17495 A31 2.05095 0.00024 -0.00880 -0.00479 -0.01826 2.03269 A32 2.03455 -0.00171 -0.00400 -0.00410 -0.01233 2.02223 D1 -2.06621 -0.00325 -0.05761 -0.05940 -0.11000 -2.17621 D2 1.11543 -0.00428 -0.06729 -0.09045 -0.15328 0.96215 D3 -0.08504 0.00016 -0.02877 -0.04068 -0.05213 -0.13717 D4 -0.04271 0.00058 -0.00036 0.02835 0.02890 -0.01381 D5 3.01976 0.00118 -0.01859 0.05551 0.03772 3.05748 D6 3.05632 0.00173 0.00874 0.06218 0.07493 3.13124 D7 -0.16439 0.00233 -0.00949 0.08934 0.08374 -0.08065 D8 -2.29610 -0.00070 -0.01102 0.02762 0.01111 -2.28498 D9 0.76638 -0.00010 -0.02925 0.05478 0.01993 0.78631 D10 2.00305 0.00103 0.04008 0.04088 0.08261 2.08566 D11 0.13721 0.00372 0.06622 0.07179 0.14869 0.28590 D12 -2.00462 -0.00179 0.05417 -0.00204 0.05393 -1.95069 D13 -1.97016 0.00127 0.08262 0.00836 0.09138 -1.87878 D14 0.14376 0.00408 0.06847 0.07697 0.15631 0.30007 D15 2.04884 0.00248 0.05326 0.05717 0.11325 2.16208 D16 -1.69267 -0.00351 -0.07445 -0.02558 -0.10033 -1.79300 D17 2.56867 -0.00370 -0.05936 -0.01819 -0.07812 2.49056 D18 0.41543 -0.00078 -0.01457 -0.03176 -0.04596 0.36947 D19 1.37326 -0.00277 -0.08867 -0.00115 -0.09018 1.28309 D20 -0.64858 -0.00297 -0.07358 0.00624 -0.06796 -0.71654 D21 -2.80183 -0.00004 -0.02880 -0.00733 -0.03580 -2.83763 D22 0.99352 -0.00190 -0.02885 -0.02369 -0.05131 0.94221 D23 3.02087 -0.00240 -0.06412 -0.01230 -0.07646 2.94441 D24 -1.13614 -0.00173 -0.03836 -0.02039 -0.05876 -1.19490 D25 3.12503 -0.00149 -0.01366 -0.01780 -0.03032 3.09471 D26 -1.13081 -0.00199 -0.04892 -0.00641 -0.05546 -1.18627 D27 0.99537 -0.00132 -0.02316 -0.01450 -0.03776 0.95761 D28 -1.13460 -0.00196 -0.04693 -0.00903 -0.05624 -1.19085 D29 0.89275 -0.00246 -0.08220 0.00236 -0.08139 0.81136 D30 3.01892 -0.00179 -0.05644 -0.00573 -0.06369 2.95524 D31 -2.93396 -0.00060 -0.02528 -0.01468 -0.03950 -2.97345 D32 0.29472 -0.00130 -0.00726 -0.04042 -0.04731 0.24741 D33 1.24828 -0.00305 -0.08485 -0.00107 -0.08591 1.16237 D34 -1.80623 -0.00375 -0.06683 -0.02681 -0.09372 -1.89995 D35 -0.79106 -0.00252 -0.07214 0.01637 -0.05545 -0.84652 D36 2.43761 -0.00323 -0.05412 -0.00937 -0.06326 2.37434 D37 0.87264 -0.00142 -0.02726 0.03841 0.00856 0.88120 D38 -0.17306 0.00260 -0.01290 0.08122 0.07124 -0.10183 D39 3.02360 0.00019 -0.02240 0.03585 0.01457 3.03817 D40 -2.17880 -0.00188 -0.00636 0.01255 0.00334 -2.17545 D41 3.05869 0.00213 0.00800 0.05536 0.06602 3.12471 D42 -0.02784 -0.00027 -0.00151 0.00999 0.00935 -0.01849 D43 -0.08187 0.00070 -0.02801 -0.03614 -0.04572 -0.12759 D44 1.24275 -0.00555 -0.06476 -0.09934 -0.15768 1.08508 D45 -1.95009 -0.00333 -0.05392 -0.05842 -0.10496 -2.05505 Item Value Threshold Converged? Maximum Force 0.064276 0.000450 NO RMS Force 0.009755 0.000300 NO Maximum Displacement 0.338521 0.001800 NO RMS Displacement 0.086946 0.001200 NO Predicted change in Energy=-3.833646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183450 -0.583724 0.759535 2 1 0 2.919655 -1.356391 0.763716 3 1 0 1.751714 -0.325175 1.671630 4 6 0 1.791592 0.051453 -0.320866 5 1 0 2.221389 -0.180403 -1.283723 6 6 0 0.686269 1.078529 -0.406782 7 1 0 -0.187968 0.598879 -0.838110 8 1 0 0.983575 1.846376 -1.110717 9 6 0 0.282212 1.790476 0.902423 10 1 0 1.167014 2.227949 1.354792 11 1 0 -0.362678 2.618768 0.633711 12 6 0 -0.405182 0.944959 1.950412 13 1 0 -0.811236 1.518225 2.769199 14 6 0 -0.447144 -0.363866 1.952365 15 1 0 -0.065464 -0.871841 1.151727 16 1 0 -0.856764 -0.957893 2.742933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067254 0.000000 3 H 1.041710 1.803275 0.000000 4 C 1.313114 2.104964 2.028171 0.000000 5 H 2.083029 2.462221 2.995941 1.079618 0.000000 6 C 2.522881 3.505270 2.724950 1.511292 2.170375 7 H 3.094292 4.005778 3.303791 2.117989 2.571158 8 H 3.292860 4.185645 3.612080 2.120968 2.381165 9 C 3.044987 4.108299 2.688326 2.607463 3.524770 10 H 3.048438 4.033437 2.638314 2.816924 3.724732 11 H 4.093232 5.156792 3.770243 3.484710 4.264893 12 C 3.233585 4.214143 2.518563 3.283729 4.315663 13 H 4.174336 5.119075 3.342379 4.298213 5.339319 14 C 2.896758 3.705851 2.217045 3.217454 4.198451 15 H 2.300966 3.048980 1.967557 2.543553 3.411627 16 H 3.649215 4.282224 2.890014 4.173660 5.127716 6 7 8 9 10 6 C 0.000000 7 H 1.086461 0.000000 8 H 1.083285 1.732939 0.000000 9 C 1.544069 2.161117 2.132549 0.000000 10 H 2.157643 3.049371 2.501596 1.085770 0.000000 11 H 2.134304 2.505341 2.334955 1.083585 1.735700 12 C 2.601052 2.818299 3.480189 1.511850 2.114859 13 H 3.538744 3.774432 4.287514 2.180505 2.533324 14 C 2.988428 2.963242 4.039134 2.505100 3.111287 15 H 2.607297 2.477393 3.688881 2.696473 3.341996 16 H 4.055696 3.961653 5.108952 3.498325 4.021468 11 12 13 14 15 11 H 0.000000 12 C 2.130058 0.000000 13 H 2.443913 1.078854 0.000000 14 C 3.262221 1.309498 2.083758 0.000000 15 H 3.541332 2.013471 2.980739 1.022125 0.000000 16 H 4.181560 2.110180 2.476676 1.070352 1.779184 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 -1.390840 -1.127762 -0.459353 2 1 0 -2.116226 -1.900871 -0.582432 3 1 0 -0.432373 -1.303870 -0.827440 4 6 0 -1.634524 0.021218 0.127785 5 1 0 -2.617288 0.246026 0.514064 6 6 0 -0.628357 1.109851 0.421917 7 1 0 -0.377645 1.061954 1.477970 8 1 0 -1.106286 2.070314 0.271583 9 6 0 0.672200 1.111304 -0.410367 10 1 0 0.416826 1.111128 -1.465677 11 1 0 1.176260 2.051428 -0.219985 12 6 0 1.635694 -0.027784 -0.165728 13 1 0 2.592708 0.105841 -0.645514 14 6 0 1.349139 -1.129960 0.480710 15 1 0 0.437414 -1.213671 0.935119 16 1 0 2.006736 -1.969478 0.572522 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0869109 3.1125720 2.2269135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9778159526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.671284720 A.U. after 13 cycles Convg = 0.2521D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014432935 0.004463497 -0.014949975 2 1 0.005203540 -0.001005392 -0.003424753 3 1 0.000965322 0.000393194 0.021509388 4 6 0.002284570 -0.003006638 -0.012616357 5 1 0.000647532 -0.002709763 0.002725367 6 6 -0.001129684 0.002540879 0.002926571 7 1 -0.001793968 -0.000277118 0.000274475 8 1 0.001737700 0.000688535 -0.001805671 9 6 0.000027687 -0.001307374 -0.002996397 10 1 0.001948304 0.000395256 -0.000166603 11 1 -0.002403859 0.001424737 0.001250246 12 6 -0.000500438 0.011364168 0.008105362 13 1 0.000462821 -0.003036507 0.000436837 14 6 -0.027057200 0.012995705 0.024105338 15 1 0.009905793 -0.026088712 -0.028339856 16 1 -0.004731055 0.003165533 0.002966028 ------------------------------------------------------------------- Cartesian Forces: Max 0.028339856 RMS 0.009687011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039160641 RMS 0.005489333 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.50D-02 DEPred=-3.83D-02 R= 9.14D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.4270D+00 3.0727D+00 Trust test= 9.14D-01 RLast= 1.02D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.00931 0.01429 0.01623 0.01714 Eigenvalues --- 0.02593 0.03282 0.03443 0.03985 0.04188 Eigenvalues --- 0.04398 0.04936 0.05265 0.05962 0.09869 Eigenvalues --- 0.09969 0.10461 0.10845 0.11455 0.12400 Eigenvalues --- 0.15037 0.15650 0.15941 0.16148 0.18549 Eigenvalues --- 0.21107 0.24834 0.26697 0.27785 0.27940 Eigenvalues --- 0.33805 0.37175 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37372 0.43457 Eigenvalues --- 0.50907 0.56684 RFO step: Lambda=-9.70558268D-03 EMin= 5.06321071D-03 Quartic linear search produced a step of -0.05777. Iteration 1 RMS(Cart)= 0.03454781 RMS(Int)= 0.00107001 Iteration 2 RMS(Cart)= 0.00085212 RMS(Int)= 0.00039243 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00039242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01682 0.00430 0.00108 0.00629 0.00736 2.02418 R2 1.96855 0.02431 0.01681 0.02703 0.04367 2.01222 R3 2.48143 0.00380 0.00043 0.00510 0.00535 2.48678 R4 4.34819 0.00750 -0.03093 0.14050 0.10986 4.45805 R5 4.18961 0.01148 -0.03179 0.15454 0.12277 4.31238 R6 2.04018 -0.00159 -0.00058 -0.00238 -0.00296 2.03722 R7 2.85593 0.00695 0.00275 0.00767 0.01027 2.86620 R8 2.05311 0.00146 0.00102 0.00113 0.00215 2.05527 R9 2.04711 0.00214 0.00076 0.00299 0.00375 2.05086 R10 2.91787 0.00581 0.00322 0.00048 0.00378 2.92165 R11 2.05181 0.00168 0.00107 0.00155 0.00262 2.05442 R12 2.04768 0.00221 0.00088 0.00286 0.00374 2.05142 R13 2.85698 0.00492 0.00173 0.00652 0.00821 2.86520 R14 2.03874 -0.00146 -0.00068 -0.00218 -0.00286 2.03588 R15 2.47459 0.00661 0.00090 0.00757 0.00840 2.48299 R16 1.93154 0.03916 0.01417 0.06764 0.08176 2.01330 R17 2.02267 0.00224 0.00068 0.00309 0.00377 2.02644 A1 2.05121 0.00186 0.00184 -0.00583 -0.00368 2.04754 A2 2.16431 -0.00175 0.00090 -0.02566 -0.02457 2.13974 A3 2.19307 0.00007 -0.00233 0.02225 0.01939 2.21246 A4 2.06766 -0.00011 -0.00278 0.03139 0.02770 2.09536 A5 1.02015 0.00223 0.00076 -0.00202 -0.00142 1.01874 A6 1.47981 -0.00100 0.00190 -0.02019 -0.01757 1.46224 A7 2.11483 0.00081 -0.00066 -0.00103 -0.00331 2.11151 A8 2.10727 -0.00164 -0.00069 -0.00800 -0.00857 2.09871 A9 2.20653 -0.00374 -0.00181 -0.00506 -0.00760 2.19893 A10 1.96753 0.00544 0.00247 0.01496 0.01756 1.98510 A11 1.88710 0.00060 0.00043 0.00601 0.00637 1.89347 A12 1.89434 -0.00310 -0.00222 -0.00103 -0.00306 1.89127 A13 2.04490 0.00344 0.00141 -0.00618 -0.00497 2.03993 A14 1.85020 0.00066 0.00189 -0.00160 0.00025 1.85045 A15 1.90668 -0.00200 -0.00337 0.00808 0.00480 1.91149 A16 1.87127 0.00016 0.00202 -0.00515 -0.00318 1.86809 A17 1.90264 -0.00277 -0.00281 0.00566 0.00305 1.90569 A18 1.87332 0.00088 0.00190 -0.00199 -0.00015 1.87317 A19 2.03628 0.00447 -0.00019 0.00130 0.00080 2.03708 A20 1.85492 0.00066 0.00166 -0.00242 -0.00082 1.85410 A21 1.88288 0.00041 0.00146 0.00294 0.00437 1.88725 A22 1.90583 -0.00395 -0.00182 -0.00589 -0.00749 1.89834 A23 1.98236 0.00416 0.00338 0.00685 0.01031 1.99267 A24 2.18288 -0.00284 -0.00276 0.00523 0.00180 2.18468 A25 2.11519 -0.00126 -0.00065 -0.00960 -0.01020 2.10499 A26 1.52136 -0.00158 0.00406 -0.03479 -0.03008 1.49128 A27 1.09182 -0.00058 0.00057 -0.00929 -0.00866 1.08316 A28 2.07461 0.00220 -0.00274 0.03185 0.02853 2.10314 A29 2.07555 -0.00128 -0.00088 0.02305 0.02114 2.09669 A30 2.17495 -0.00223 -0.00025 -0.02671 -0.02674 2.14821 A31 2.03269 0.00351 0.00105 0.00361 0.00490 2.03759 A32 2.02223 -0.00302 0.00071 -0.01043 -0.01109 2.01114 D1 -2.17621 -0.00252 0.00636 -0.07435 -0.06789 -2.24410 D2 0.96215 -0.00195 0.00886 -0.10791 -0.09945 0.86270 D3 -0.13717 -0.00261 0.00301 -0.04561 -0.04338 -0.18055 D4 -0.01381 0.00091 -0.00167 0.01027 0.00899 -0.00482 D5 3.05748 0.00221 -0.00218 0.04675 0.04471 3.10219 D6 3.13124 0.00029 -0.00433 0.04613 0.04222 -3.10972 D7 -0.08065 0.00159 -0.00484 0.08261 0.07794 -0.00271 D8 -2.28498 0.00241 -0.00064 0.00942 0.00840 -2.27658 D9 0.78631 0.00372 -0.00115 0.04590 0.04411 0.83042 D10 2.08566 0.00358 -0.00477 0.07721 0.07247 2.15813 D11 0.28590 -0.00016 -0.00859 0.09638 0.08723 0.37313 D12 -1.95069 0.00046 -0.00312 0.03662 0.03377 -1.91692 D13 -1.87878 0.00088 -0.00528 0.04766 0.04233 -1.83645 D14 0.30007 0.00064 -0.00903 0.10251 0.09322 0.39328 D15 2.16208 0.00379 -0.00654 0.09095 0.08453 2.24661 D16 -1.79300 -0.00072 0.00580 -0.03636 -0.03057 -1.82357 D17 2.49056 -0.00022 0.00451 -0.03708 -0.03258 2.45797 D18 0.36947 -0.00037 0.00266 -0.02502 -0.02245 0.34702 D19 1.28309 0.00028 0.00521 -0.00310 0.00230 1.28538 D20 -0.71654 0.00078 0.00393 -0.00381 0.00028 -0.71626 D21 -2.83763 0.00063 0.00207 0.00824 0.01042 -2.82721 D22 0.94221 -0.00121 0.00296 -0.02624 -0.02314 0.91907 D23 2.94441 -0.00137 0.00442 -0.02727 -0.02265 2.92176 D24 -1.19490 -0.00276 0.00339 -0.03571 -0.03207 -1.22697 D25 3.09471 0.00051 0.00175 -0.01595 -0.01422 3.08049 D26 -1.18627 0.00035 0.00320 -0.01698 -0.01373 -1.20000 D27 0.95761 -0.00104 0.00218 -0.02543 -0.02315 0.93446 D28 -1.19085 0.00037 0.00325 -0.01649 -0.01321 -1.20406 D29 0.81136 0.00021 0.00470 -0.01752 -0.01272 0.79863 D30 2.95524 -0.00118 0.00368 -0.02597 -0.02214 2.93309 D31 -2.97345 -0.00043 0.00228 0.00947 0.01206 -2.96139 D32 0.24741 -0.00122 0.00273 -0.02582 -0.02298 0.22443 D33 1.16237 -0.00027 0.00496 -0.00133 0.00388 1.16625 D34 -1.89995 -0.00106 0.00541 -0.03663 -0.03117 -1.93112 D35 -0.84652 0.00078 0.00320 0.00301 0.00641 -0.84010 D36 2.37434 -0.00001 0.00365 -0.03229 -0.02863 2.34571 D37 0.88120 0.00094 -0.00049 0.03647 0.03526 0.91646 D38 -0.10183 0.00221 -0.00412 0.08190 0.07819 -0.02364 D39 3.03817 0.00160 -0.00084 0.03887 0.03839 3.07655 D40 -2.17545 -0.00012 -0.00019 -0.00211 -0.00279 -2.17825 D41 3.12471 0.00114 -0.00381 0.04332 0.04013 -3.11835 D42 -0.01849 0.00054 -0.00054 0.00029 0.00033 -0.01816 D43 -0.12759 -0.00138 0.00264 -0.03955 -0.03709 -0.16468 D44 1.08508 -0.00303 0.00911 -0.11214 -0.10337 0.98171 D45 -2.05505 -0.00247 0.00606 -0.07255 -0.06599 -2.12104 Item Value Threshold Converged? Maximum Force 0.039161 0.000450 NO RMS Force 0.005489 0.000300 NO Maximum Displacement 0.175502 0.001800 NO RMS Displacement 0.034358 0.001200 NO Predicted change in Energy=-5.615905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219171 -0.557674 0.753420 2 1 0 2.991304 -1.299910 0.737316 3 1 0 1.771139 -0.339005 1.694322 4 6 0 1.793155 0.045900 -0.335582 5 1 0 2.224480 -0.194654 -1.293856 6 6 0 0.675941 1.069123 -0.408432 7 1 0 -0.205195 0.588445 -0.827263 8 1 0 0.962962 1.838782 -1.117691 9 6 0 0.297016 1.785265 0.908341 10 1 0 1.192583 2.210870 1.354125 11 1 0 -0.340569 2.624418 0.648037 12 6 0 -0.402908 0.949257 1.961929 13 1 0 -0.803294 1.519748 2.783449 14 6 0 -0.496499 -0.361287 1.949090 15 1 0 -0.079216 -0.919392 1.143205 16 1 0 -0.949636 -0.923562 2.741834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071150 0.000000 3 H 1.064821 1.824281 0.000000 4 C 1.315947 2.097111 2.066191 0.000000 5 H 2.079219 2.436240 3.025816 1.078052 0.000000 6 C 2.525456 3.505134 2.757509 1.516727 2.186111 7 H 3.112829 4.028821 3.335334 2.128265 2.595048 8 H 3.289699 4.172123 3.647372 2.124934 2.399443 9 C 3.034476 4.099602 2.702467 2.609821 3.533393 10 H 3.013232 3.992672 2.636726 2.811208 3.723327 11 H 4.085228 5.148757 3.786278 3.488415 4.277568 12 C 3.256783 4.251953 2.541203 3.304134 4.337261 13 H 4.191897 5.151321 3.356914 4.317653 5.360131 14 C 2.973728 3.809747 2.282014 3.260068 4.236530 15 H 2.359100 3.120517 2.016034 2.573786 3.430965 16 H 3.758856 4.437424 2.973483 4.234766 5.185856 6 7 8 9 10 6 C 0.000000 7 H 1.087599 0.000000 8 H 1.085267 1.735592 0.000000 9 C 1.546070 2.167237 2.133343 0.000000 10 H 2.162663 3.056878 2.510189 1.087154 0.000000 11 H 2.137372 2.517940 2.331139 1.085565 1.737854 12 C 2.607085 2.819374 3.484381 1.516196 2.122895 13 H 3.546731 3.776545 4.294221 2.190254 2.550322 14 C 2.996431 2.948726 4.046662 2.514062 3.134162 15 H 2.632875 2.484389 3.715550 2.740781 3.385336 16 H 4.066628 3.947000 5.117080 3.500511 4.042215 11 12 13 14 15 11 H 0.000000 12 C 2.129874 0.000000 13 H 2.448345 1.077342 0.000000 14 C 3.260596 1.313944 2.080522 0.000000 15 H 3.587769 2.065656 3.027226 1.065391 0.000000 16 H 4.164506 2.101098 2.448043 1.072347 1.820237 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 -1.409864 -1.121943 -0.478812 2 1 0 -2.162117 -1.871077 -0.621205 3 1 0 -0.432399 -1.335546 -0.843203 4 6 0 -1.645312 0.008066 0.153138 5 1 0 -2.626520 0.214593 0.549085 6 6 0 -0.629529 1.097304 0.439856 7 1 0 -0.355754 1.045492 1.491158 8 1 0 -1.112328 2.059597 0.303106 9 6 0 0.650316 1.105402 -0.427474 10 1 0 0.370197 1.094551 -1.477864 11 1 0 1.150608 2.053542 -0.256621 12 6 0 1.640682 -0.018164 -0.191623 13 1 0 2.588890 0.118912 -0.684345 14 6 0 1.397899 -1.108243 0.500645 15 1 0 0.449992 -1.245461 0.967229 16 1 0 2.104282 -1.909130 0.598274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0955472 3.0294572 2.2119696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8244277936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.678047720 A.U. after 11 cycles Convg = 0.4008D-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 0.006149563 0.002854305 -0.003815245 2 1 0.002508901 0.000141196 -0.001658580 3 1 0.008130770 -0.000535797 0.003772910 4 6 0.000654979 0.000551630 -0.003683059 5 1 0.000589308 -0.001152234 0.001601714 6 6 -0.000168500 0.000599225 0.001428393 7 1 -0.001110235 0.000293311 0.001058405 8 1 0.001474287 -0.000444214 -0.001093054 9 6 -0.000039588 -0.001331329 -0.000551697 10 1 0.001195587 -0.000247541 -0.000926034 11 1 -0.001546473 0.000354680 0.001364264 12 6 -0.000032493 0.004054467 0.000484210 13 1 -0.000121330 -0.001670715 0.000287717 14 6 -0.009090968 -0.000107680 0.001586918 15 1 -0.005558185 -0.005111048 -0.000490021 16 1 -0.003035623 0.001751746 0.000633157 ------------------------------------------------------------------- Cartesian Forces: Max 0.009090968 RMS 0.002741170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008791000 RMS 0.001641980 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.76D-03 DEPred=-5.62D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 3.71D-01 DXNew= 2.4000D+00 1.1143D+00 Trust test= 1.20D+00 RLast= 3.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00930 0.01278 0.01604 0.01618 Eigenvalues --- 0.02630 0.03204 0.03326 0.03749 0.04076 Eigenvalues --- 0.04263 0.04849 0.05266 0.05932 0.09876 Eigenvalues --- 0.09934 0.10294 0.10777 0.10986 0.12440 Eigenvalues --- 0.15247 0.15859 0.15925 0.16027 0.18743 Eigenvalues --- 0.20913 0.25020 0.26646 0.27764 0.27948 Eigenvalues --- 0.33725 0.37167 0.37218 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37439 0.46129 Eigenvalues --- 0.50923 0.56499 RFO step: Lambda=-5.18158078D-03 EMin= 5.11121295D-03 Quartic linear search produced a step of 0.71605. Iteration 1 RMS(Cart)= 0.05022007 RMS(Int)= 0.01221573 Iteration 2 RMS(Cart)= 0.01091046 RMS(Int)= 0.00130235 Iteration 3 RMS(Cart)= 0.00003863 RMS(Int)= 0.00130195 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02418 0.00174 0.00527 0.00178 0.00705 2.03123 R2 2.01222 0.00399 0.03127 -0.02655 0.00506 2.01728 R3 2.48678 0.00013 0.00383 -0.00360 -0.00051 2.48627 R4 4.45805 0.00807 0.07866 0.19998 0.27923 4.73729 R5 4.31238 0.00879 0.08791 0.20609 0.29374 4.60612 R6 2.03722 -0.00093 -0.00212 -0.00160 -0.00372 2.03350 R7 2.86620 0.00124 0.00735 -0.00630 0.00025 2.86645 R8 2.05527 0.00036 0.00154 -0.00092 0.00062 2.05589 R9 2.05086 0.00079 0.00268 0.00088 0.00356 2.05442 R10 2.92165 0.00077 0.00271 -0.01010 -0.00728 2.91437 R11 2.05442 0.00051 0.00187 -0.00051 0.00137 2.05579 R12 2.05142 0.00086 0.00268 0.00083 0.00350 2.05493 R13 2.86520 0.00042 0.00588 -0.00649 -0.00075 2.86444 R14 2.03588 -0.00062 -0.00205 -0.00041 -0.00246 2.03342 R15 2.48299 0.00137 0.00602 -0.00427 0.00168 2.48467 R16 2.01330 0.00383 0.05854 -0.03281 0.02676 2.04006 R17 2.02644 0.00083 0.00270 0.00047 0.00317 2.02961 A1 2.04754 0.00068 -0.00263 -0.00388 -0.00681 2.04073 A2 2.13974 -0.00101 -0.01759 -0.01258 -0.02960 2.11014 A3 2.21246 0.00093 0.01388 0.02675 0.04166 2.25412 A4 2.09536 0.00035 0.01984 0.01660 0.03564 2.13100 A5 1.01874 0.00086 -0.00101 0.00264 0.00134 1.02008 A6 1.46224 -0.00060 -0.01258 -0.00996 -0.02165 1.44059 A7 2.11151 -0.00113 -0.00237 -0.01578 -0.02222 2.08929 A8 2.09871 -0.00147 -0.00613 -0.01233 -0.01826 2.08045 A9 2.19893 -0.00078 -0.00544 0.00889 0.00193 2.20085 A10 1.98510 0.00226 0.01258 0.00397 0.01674 2.00184 A11 1.89347 0.00107 0.00456 0.01144 0.01569 1.90916 A12 1.89127 -0.00199 -0.00219 -0.01190 -0.01376 1.87752 A13 2.03993 0.00099 -0.00356 -0.00514 -0.00873 2.03120 A14 1.85045 0.00042 0.00018 0.00350 0.00373 1.85418 A15 1.91149 -0.00183 0.00344 -0.00729 -0.00369 1.90780 A16 1.86809 0.00129 -0.00228 0.00999 0.00747 1.87555 A17 1.90569 -0.00160 0.00218 -0.00630 -0.00342 1.90227 A18 1.87317 0.00139 -0.00011 0.00824 0.00761 1.88078 A19 2.03708 0.00075 0.00057 -0.00002 0.00000 2.03708 A20 1.85410 0.00033 -0.00059 0.00300 0.00242 1.85652 A21 1.88725 0.00119 0.00313 0.01103 0.01397 1.90122 A22 1.89834 -0.00210 -0.00536 -0.01584 -0.02066 1.87769 A23 1.99267 0.00175 0.00738 -0.00136 0.00586 1.99853 A24 2.18468 -0.00026 0.00129 0.01716 0.01745 2.20213 A25 2.10499 -0.00148 -0.00731 -0.01500 -0.02246 2.08253 A26 1.49128 -0.00123 -0.02154 -0.02609 -0.04640 1.44488 A27 1.08316 0.00041 -0.00620 0.00192 -0.00381 1.07936 A28 2.10314 0.00166 0.02043 0.04278 0.06347 2.16661 A29 2.09669 -0.00025 0.01514 0.01448 0.02833 2.12503 A30 2.14821 -0.00116 -0.01914 -0.01315 -0.03133 2.11688 A31 2.03759 0.00143 0.00351 -0.00118 0.00188 2.03946 A32 2.01114 -0.00030 -0.00794 -0.00766 -0.01977 1.99137 D1 -2.24410 -0.00118 -0.04862 -0.05558 -0.10170 -2.34581 D2 0.86270 -0.00054 -0.07121 -0.05139 -0.12158 0.74112 D3 -0.18055 -0.00012 -0.03106 -0.02112 -0.04864 -0.22919 D4 -0.00482 0.00057 0.00644 0.00758 0.01520 0.01038 D5 3.10219 0.00082 0.03201 0.02799 0.06051 -3.12049 D6 -3.10972 -0.00014 0.03023 0.00293 0.03531 -3.07441 D7 -0.00271 0.00011 0.05581 0.02335 0.08062 0.07791 D8 -2.27658 0.00024 0.00601 -0.01348 -0.00963 -2.28622 D9 0.83042 0.00050 0.03159 0.00693 0.03568 0.86610 D10 2.15813 0.00154 0.05189 0.05667 0.10890 2.26703 D11 0.37313 0.00053 0.06246 0.07268 0.13675 0.50988 D12 -1.91692 0.00009 0.02418 0.04282 0.06752 -1.84940 D13 -1.83645 -0.00001 0.03031 0.03753 0.06728 -1.76918 D14 0.39328 0.00037 0.06675 0.07364 0.14181 0.53509 D15 2.24661 0.00167 0.06053 0.05677 0.11825 2.36486 D16 -1.82357 0.00018 -0.02189 -0.00710 -0.02901 -1.85258 D17 2.45797 0.00016 -0.02333 -0.01095 -0.03423 2.42375 D18 0.34702 -0.00064 -0.01608 -0.01116 -0.02740 0.31962 D19 1.28538 0.00036 0.00164 0.01187 0.01394 1.29932 D20 -0.71626 0.00034 0.00020 0.00801 0.00872 -0.70754 D21 -2.82721 -0.00046 0.00746 0.00781 0.01554 -2.81167 D22 0.91907 -0.00056 -0.01657 -0.02497 -0.04106 0.87801 D23 2.92176 -0.00025 -0.01622 -0.02028 -0.03593 2.88582 D24 -1.22697 -0.00139 -0.02297 -0.03457 -0.05702 -1.28399 D25 3.08049 0.00010 -0.01018 -0.01955 -0.02960 3.05090 D26 -1.20000 0.00041 -0.00983 -0.01486 -0.02447 -1.22447 D27 0.93446 -0.00073 -0.01658 -0.02915 -0.04556 0.88890 D28 -1.20406 0.00036 -0.00946 -0.01380 -0.02311 -1.22717 D29 0.79863 0.00067 -0.00911 -0.00910 -0.01799 0.78065 D30 2.93309 -0.00047 -0.01586 -0.02339 -0.03907 2.89402 D31 -2.96139 -0.00025 0.00864 0.01807 0.02799 -2.93340 D32 0.22443 -0.00040 -0.01645 -0.00216 -0.01793 0.20650 D33 1.16625 0.00037 0.00277 0.01744 0.02100 1.18725 D34 -1.93112 0.00022 -0.02232 -0.00279 -0.02492 -1.95604 D35 -0.84010 0.00044 0.00459 0.01631 0.02170 -0.81840 D36 2.34571 0.00029 -0.02050 -0.00392 -0.02421 2.32150 D37 0.91646 0.00016 0.02525 0.00023 0.02311 0.93957 D38 -0.02364 0.00047 0.05599 0.02563 0.08399 0.06035 D39 3.07655 0.00093 0.02749 0.02979 0.05869 3.13525 D40 -2.17825 -0.00008 -0.00200 -0.02161 -0.02554 -2.20378 D41 -3.11835 0.00023 0.02873 0.00379 0.03534 -3.08301 D42 -0.01816 0.00069 0.00024 0.00795 0.01005 -0.00811 D43 -0.16468 -0.00027 -0.02656 -0.02082 -0.04342 -0.20810 D44 0.98171 -0.00146 -0.07401 -0.06872 -0.14123 0.84048 D45 -2.12104 -0.00183 -0.04726 -0.07231 -0.11619 -2.23723 Item Value Threshold Converged? Maximum Force 0.008791 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.285760 0.001800 NO RMS Displacement 0.057395 0.001200 NO Predicted change in Energy=-3.562864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280464 -0.520424 0.735711 2 1 0 3.101763 -1.211588 0.679782 3 1 0 1.848509 -0.359868 1.698620 4 6 0 1.799241 0.046400 -0.349710 5 1 0 2.231727 -0.196484 -1.304653 6 6 0 0.666111 1.053299 -0.404825 7 1 0 -0.226416 0.571374 -0.798183 8 1 0 0.941600 1.818318 -1.126457 9 6 0 0.319319 1.767654 0.917243 10 1 0 1.231897 2.168779 1.352876 11 1 0 -0.307636 2.623175 0.677468 12 6 0 -0.406545 0.947335 1.965022 13 1 0 -0.808206 1.521253 2.781813 14 6 0 -0.575989 -0.356442 1.949579 15 1 0 -0.144551 -0.976349 1.178212 16 1 0 -1.100853 -0.860110 2.739746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074880 0.000000 3 H 1.067500 1.825953 0.000000 4 C 1.315677 2.083015 2.088812 0.000000 5 H 2.066495 2.392778 3.032029 1.076082 0.000000 6 C 2.526572 3.498355 2.796353 1.516861 2.196088 7 H 3.135172 4.054641 3.377359 2.140096 2.624612 8 H 3.275659 4.136319 3.680766 2.116265 2.399085 9 C 3.018998 4.083414 2.734104 2.599626 3.528735 10 H 2.951644 3.921268 2.625606 2.779420 3.695483 11 H 4.072330 5.131220 3.819720 3.483360 4.281080 12 C 3.299324 4.315208 2.620118 3.321921 4.354260 13 H 4.230232 5.212947 3.430752 4.333637 5.375037 14 C 3.108004 3.983657 2.437455 3.330275 4.301033 15 H 2.506865 3.292768 2.150154 2.675609 3.524132 16 H 3.945232 4.693504 3.167479 4.333249 5.282392 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.087152 1.739797 0.000000 9 C 1.542217 2.161388 2.136940 0.000000 10 H 2.157295 3.050481 2.520751 1.087877 0.000000 11 H 2.141040 2.528642 2.337205 1.087420 1.741497 12 C 2.603458 2.794476 3.483295 1.515797 2.133340 13 H 3.542210 3.749282 4.292393 2.192863 2.573553 14 C 3.012209 2.921171 4.061361 2.525683 3.162475 15 H 2.698638 2.511629 3.781717 2.795144 3.437579 16 H 4.083090 3.915447 5.127681 3.499078 4.066854 11 12 13 14 15 11 H 0.000000 12 C 2.115661 0.000000 13 H 2.427565 1.076039 0.000000 14 C 3.250908 1.314832 2.066948 0.000000 15 H 3.637845 2.094821 3.041380 1.079552 0.000000 16 H 4.124980 2.085454 2.399646 1.074024 1.834780 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 -1.455481 -1.110509 -0.494081 2 1 0 -2.252817 -1.813977 -0.651422 3 1 0 -0.494654 -1.375417 -0.876431 4 6 0 -1.654021 -0.006997 0.194284 5 1 0 -2.627600 0.183789 0.611057 6 6 0 -0.625511 1.074434 0.465470 7 1 0 -0.302898 1.014036 1.502707 8 1 0 -1.122922 2.035047 0.357285 9 6 0 0.612758 1.088378 -0.453730 10 1 0 0.284529 1.055578 -1.490391 11 1 0 1.113691 2.044368 -0.320949 12 6 0 1.640865 -0.002481 -0.228644 13 1 0 2.574544 0.151577 -0.740864 14 6 0 1.483895 -1.075297 0.515137 15 1 0 0.546596 -1.296169 1.003112 16 1 0 2.266512 -1.804001 0.615281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1534772 2.9062188 2.1886405 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8044169133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682714903 A.U. after 11 cycles Convg = 0.4296D-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 0.005653432 -0.004143466 -0.003423813 2 1 -0.000350910 0.000325355 0.000321616 3 1 0.005526185 0.002862640 0.001832856 4 6 -0.000349104 0.002998655 0.000957942 5 1 0.000211950 0.000454456 -0.000368995 6 6 -0.000624642 -0.001016529 -0.001439429 7 1 0.000003639 0.000032738 0.000458402 8 1 0.000090722 -0.000608694 0.000054153 9 6 0.000425784 0.000546237 0.001734596 10 1 -0.000037914 -0.000291064 -0.000326311 11 1 0.000102319 -0.000198244 0.000370747 12 6 -0.000596699 0.001274047 -0.002662329 13 1 -0.000441665 0.000407678 0.000112728 14 6 -0.000187973 -0.005414955 -0.000902422 15 1 -0.008484680 0.002829401 0.004145767 16 1 -0.000940446 -0.000058252 -0.000865509 ------------------------------------------------------------------- Cartesian Forces: Max 0.008484680 RMS 0.002327755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005696298 RMS 0.001071944 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.67D-03 DEPred=-3.56D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 6.02D-01 DXNew= 2.4000D+00 1.8061D+00 Trust test= 1.31D+00 RLast= 6.02D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00921 0.01071 0.01539 0.01590 Eigenvalues --- 0.02575 0.02918 0.03131 0.03361 0.04121 Eigenvalues --- 0.04343 0.04852 0.05274 0.05821 0.09814 Eigenvalues --- 0.09898 0.09977 0.10660 0.10785 0.12481 Eigenvalues --- 0.15559 0.15988 0.16085 0.16270 0.19040 Eigenvalues --- 0.20919 0.25103 0.26542 0.27686 0.27966 Eigenvalues --- 0.33766 0.37201 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37266 0.37499 0.47747 Eigenvalues --- 0.50872 0.56300 RFO step: Lambda=-1.61768456D-03 EMin= 5.12311709D-03 Quartic linear search produced a step of 0.67789. Iteration 1 RMS(Cart)= 0.04346785 RMS(Int)= 0.01282771 Iteration 2 RMS(Cart)= 0.01156382 RMS(Int)= 0.00111817 Iteration 3 RMS(Cart)= 0.00003884 RMS(Int)= 0.00111777 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00111777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 -0.00049 0.00478 -0.00359 0.00119 2.03242 R2 2.01728 0.00171 0.00343 0.00489 0.00899 2.02627 R3 2.48627 0.00101 -0.00035 0.00448 0.00358 2.48985 R4 4.73729 0.00570 0.18929 0.09624 0.28594 5.02323 R5 4.60612 0.00459 0.19912 0.09638 0.29519 4.90131 R6 2.03350 0.00031 -0.00252 0.00258 0.00006 2.03356 R7 2.86645 -0.00060 0.00017 -0.00226 -0.00284 2.86361 R8 2.05589 -0.00018 0.00042 -0.00107 -0.00065 2.05524 R9 2.05442 -0.00044 0.00242 -0.00224 0.00017 2.05459 R10 2.91437 0.00041 -0.00494 0.00230 -0.00275 2.91162 R11 2.05579 -0.00027 0.00093 -0.00160 -0.00068 2.05511 R12 2.05493 -0.00030 0.00238 -0.00177 0.00061 2.05554 R13 2.86444 -0.00080 -0.00051 -0.00350 -0.00418 2.86026 R14 2.03342 0.00047 -0.00167 0.00289 0.00122 2.03464 R15 2.48467 0.00147 0.00114 0.00447 0.00567 2.49035 R16 2.04006 -0.00514 0.01814 -0.01621 0.00306 2.04312 R17 2.02961 -0.00015 0.00215 -0.00143 0.00071 2.03033 A1 2.04073 -0.00011 -0.00461 -0.00092 -0.00629 2.03444 A2 2.11014 0.00074 -0.02007 0.01281 -0.00696 2.10318 A3 2.25412 0.00068 0.02824 0.00743 0.03730 2.29143 A4 2.13100 -0.00059 0.02416 -0.01051 0.01386 2.14486 A5 1.02008 0.00038 0.00091 0.01121 0.01210 1.03218 A6 1.44059 -0.00084 -0.01468 -0.00505 -0.01961 1.42097 A7 2.08929 -0.00173 -0.01506 -0.01294 -0.03011 2.05918 A8 2.08045 -0.00023 -0.01238 0.00232 -0.01000 2.07045 A9 2.20085 0.00109 0.00131 0.00913 0.00972 2.21057 A10 2.00184 -0.00086 0.01135 -0.01130 0.00010 2.00194 A11 1.90916 0.00017 0.01063 -0.00139 0.00896 1.91812 A12 1.87752 -0.00053 -0.00933 0.00076 -0.00835 1.86917 A13 2.03120 0.00034 -0.00592 0.00022 -0.00557 2.02563 A14 1.85418 0.00012 0.00253 -0.00156 0.00103 1.85521 A15 1.90780 -0.00049 -0.00250 0.00392 0.00146 1.90926 A16 1.87555 0.00038 0.00506 -0.00223 0.00261 1.87816 A17 1.90227 0.00008 -0.00232 0.00500 0.00327 1.90554 A18 1.88078 0.00026 0.00516 -0.00297 0.00171 1.88249 A19 2.03708 -0.00060 0.00000 -0.00263 -0.00310 2.03398 A20 1.85652 -0.00003 0.00164 -0.00168 -0.00003 1.85649 A21 1.90122 0.00050 0.00947 -0.00009 0.00926 1.91048 A22 1.87769 -0.00016 -0.01400 0.00230 -0.01129 1.86640 A23 1.99853 -0.00046 0.00397 -0.00825 -0.00457 1.99395 A24 2.20213 0.00064 0.01183 0.00490 0.01636 2.21849 A25 2.08253 -0.00018 -0.01523 0.00335 -0.01211 2.07042 A26 1.44488 -0.00029 -0.03146 -0.00276 -0.03320 1.41168 A27 1.07936 0.00070 -0.00258 0.01087 0.00851 1.08786 A28 2.16661 0.00044 0.04302 0.01995 0.06382 2.23043 A29 2.12503 -0.00021 0.01921 -0.00439 0.01445 2.13948 A30 2.11688 0.00029 -0.02124 0.01015 -0.01031 2.10658 A31 2.03946 -0.00001 0.00127 -0.00357 -0.00314 2.03632 A32 1.99137 0.00089 -0.01340 -0.00168 -0.01804 1.97333 D1 -2.34581 0.00010 -0.06894 0.00153 -0.06507 -2.41088 D2 0.74112 0.00079 -0.08242 0.03042 -0.05067 0.69045 D3 -0.22919 0.00104 -0.03298 0.01326 -0.01572 -0.24492 D4 0.01038 -0.00001 0.01030 -0.00169 0.00937 0.01975 D5 -3.12049 -0.00033 0.04102 -0.01898 0.02234 -3.09815 D6 -3.07441 -0.00070 0.02394 -0.03125 -0.00564 -3.08005 D7 0.07791 -0.00102 0.05465 -0.04854 0.00733 0.08524 D8 -2.28622 -0.00053 -0.00653 -0.01184 -0.02026 -2.30647 D9 0.86610 -0.00085 0.02419 -0.02914 -0.00728 0.85882 D10 2.26703 0.00004 0.07382 -0.00870 0.06550 2.33253 D11 0.50988 0.00024 0.09270 -0.01193 0.08246 0.59234 D12 -1.84940 0.00055 0.04577 0.00697 0.05265 -1.79676 D13 -1.76918 -0.00003 0.04561 -0.00577 0.03907 -1.73010 D14 0.53509 -0.00053 0.09613 -0.01630 0.08098 0.61607 D15 2.36486 -0.00032 0.08016 -0.02220 0.05900 2.42386 D16 -1.85258 0.00022 -0.01966 0.02412 0.00449 -1.84809 D17 2.42375 0.00027 -0.02320 0.02626 0.00320 2.42695 D18 0.31962 -0.00004 -0.01858 0.02842 0.00974 0.32936 D19 1.29932 -0.00009 0.00945 0.00744 0.01708 1.31640 D20 -0.70754 -0.00004 0.00591 0.00958 0.01579 -0.69175 D21 -2.81167 -0.00035 0.01054 0.01174 0.02233 -2.78934 D22 0.87801 -0.00015 -0.02783 -0.03282 -0.06028 0.81773 D23 2.88582 -0.00001 -0.02436 -0.03381 -0.05771 2.82811 D24 -1.28399 -0.00043 -0.03865 -0.03491 -0.07319 -1.35718 D25 3.05090 -0.00007 -0.02006 -0.03124 -0.05119 2.99971 D26 -1.22447 0.00007 -0.01659 -0.03222 -0.04862 -1.27309 D27 0.88890 -0.00035 -0.03088 -0.03332 -0.06410 0.82480 D28 -1.22717 0.00002 -0.01567 -0.03226 -0.04783 -1.27500 D29 0.78065 0.00016 -0.01219 -0.03324 -0.04526 0.73538 D30 2.89402 -0.00026 -0.02649 -0.03434 -0.06074 2.83328 D31 -2.93340 0.00030 0.01897 0.02046 0.04044 -2.89296 D32 0.20650 0.00041 -0.01215 0.02571 0.01420 0.22070 D33 1.18725 0.00023 0.01423 0.01577 0.03058 1.21783 D34 -1.95604 0.00034 -0.01689 0.02102 0.00434 -1.95170 D35 -0.81840 0.00010 0.01471 0.01658 0.03191 -0.78649 D36 2.32150 0.00021 -0.01641 0.02184 0.00567 2.32717 D37 0.93957 0.00000 0.01567 -0.02312 -0.00940 0.93018 D38 0.06035 -0.00083 0.05694 -0.03833 0.02082 0.08117 D39 3.13525 0.00043 0.03979 0.00195 0.04283 -3.10511 D40 -2.20378 0.00012 -0.01731 -0.01765 -0.03665 -2.24043 D41 -3.08301 -0.00072 0.02396 -0.03285 -0.00643 -3.08944 D42 -0.00811 0.00054 0.00681 0.00742 0.01558 0.00747 D43 -0.20810 -0.00003 -0.02944 0.00818 -0.01753 -0.22563 D44 0.84048 0.00046 -0.09574 0.01935 -0.07462 0.76587 D45 -2.23723 -0.00076 -0.07876 -0.01973 -0.09550 -2.33273 Item Value Threshold Converged? Maximum Force 0.005696 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.237123 0.001800 NO RMS Displacement 0.052228 0.001200 NO Predicted change in Energy=-1.465953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341949 -0.502726 0.710228 2 1 0 3.191395 -1.156701 0.623752 3 1 0 1.938688 -0.368075 1.694600 4 6 0 1.815464 0.054953 -0.361126 5 1 0 2.241371 -0.172406 -1.322861 6 6 0 0.658930 1.033480 -0.396029 7 1 0 -0.235856 0.536110 -0.763214 8 1 0 0.907328 1.795826 -1.130350 9 6 0 0.338374 1.750120 0.929723 10 1 0 1.261817 2.122974 1.366679 11 1 0 -0.266277 2.624301 0.698665 12 6 0 -0.421920 0.949169 1.964792 13 1 0 -0.835427 1.539670 2.764526 14 6 0 -0.641207 -0.350287 1.960874 15 1 0 -0.217862 -1.009950 1.216189 16 1 0 -1.226333 -0.810135 2.735798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075510 0.000000 3 H 1.072258 1.826998 0.000000 4 C 1.317571 2.081173 2.102414 0.000000 5 H 2.062202 2.379219 3.038909 1.076115 0.000000 6 C 2.533039 3.500033 2.823627 1.515356 2.194835 7 H 3.145678 4.066367 3.403975 2.145018 2.636637 8 H 3.275547 4.124470 3.704931 2.108804 2.385513 9 C 3.022880 4.084478 2.762751 2.592620 3.520176 10 H 2.914089 3.877046 2.602117 2.751099 3.669049 11 H 4.072011 5.124167 3.848126 3.472514 4.265728 12 C 3.364655 4.391939 2.716728 3.348941 4.377181 13 H 4.299678 5.297984 3.532697 4.359049 5.394870 14 C 3.238297 4.138483 2.593661 3.404576 4.373078 15 H 2.658176 3.463459 2.300345 2.785024 3.632641 16 H 4.114616 4.908887 3.361082 4.426268 5.376279 6 7 8 9 10 6 C 0.000000 7 H 1.087586 0.000000 8 H 1.087244 1.740271 0.000000 9 C 1.540762 2.160925 2.137685 0.000000 10 H 2.158150 3.049198 2.543195 1.087519 0.000000 11 H 2.141279 2.549227 2.325729 1.087742 1.741449 12 C 2.597850 2.765368 3.473274 1.513585 2.137879 13 H 3.532483 3.716392 4.274677 2.188287 2.587016 14 C 3.026576 2.893210 4.069328 2.536644 3.176726 15 H 2.746565 2.511705 3.826837 2.830097 3.468042 16 H 4.094078 3.877693 5.127440 3.502160 4.082708 11 12 13 14 15 11 H 0.000000 12 C 2.105557 0.000000 13 H 2.401695 1.076686 0.000000 14 C 3.252986 1.317835 2.062890 0.000000 15 H 3.671234 2.107177 3.046194 1.081171 0.000000 16 H 4.106941 2.082470 2.382271 1.074402 1.834707 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 -1.520157 -1.097590 -0.495073 2 1 0 -2.351396 -1.761588 -0.652777 3 1 0 -0.580620 -1.397044 -0.916183 4 6 0 -1.666144 -0.001863 0.221910 5 1 0 -2.627408 0.203448 0.659905 6 6 0 -0.610767 1.052505 0.487979 7 1 0 -0.251514 0.966816 1.510934 8 1 0 -1.100886 2.020400 0.416826 9 6 0 0.590562 1.066279 -0.476681 10 1 0 0.227664 1.006434 -1.500117 11 1 0 1.083293 2.031397 -0.382083 12 6 0 1.648783 0.007240 -0.254099 13 1 0 2.572876 0.189058 -0.775871 14 6 0 1.556714 -1.059725 0.513885 15 1 0 0.645253 -1.329341 1.029129 16 1 0 2.388789 -1.730656 0.622707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2209554 2.7864748 2.1530781 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7612207478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684859830 A.U. after 11 cycles Convg = 0.3048D-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 0.002726221 -0.002863178 -0.002025532 2 1 -0.001261176 -0.000154261 0.000644721 3 1 0.003656287 0.003082732 -0.001101336 4 6 0.000795308 0.000620931 0.002963241 5 1 -0.000103259 0.000563918 -0.000634223 6 6 0.000451052 -0.000347155 -0.001549995 7 1 0.000364019 -0.000196798 0.000372750 8 1 -0.000375904 -0.000345492 0.000164710 9 6 -0.000316985 0.000722282 0.001260604 10 1 -0.000180384 -0.000407579 -0.000160620 11 1 0.000537994 -0.000172877 -0.000013586 12 6 -0.002198461 -0.002387831 -0.001122775 13 1 -0.000040356 0.000390020 0.000005359 14 6 0.001813139 -0.002574832 -0.001768545 15 1 -0.006455129 0.004692335 0.003478353 16 1 0.000587633 -0.000622217 -0.000513125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455129 RMS 0.001849734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005898916 RMS 0.000902512 Search for a local minimum. Step number 9 out of a maximum of 100 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= -2.14D-03 DEPred=-1.47D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 5.16D-01 DXNew= 3.0375D+00 1.5478D+00 Trust test= 1.46D+00 RLast= 5.16D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.00873 0.00908 0.01497 0.01582 Eigenvalues --- 0.02226 0.02802 0.02894 0.03369 0.04158 Eigenvalues --- 0.04399 0.04893 0.05275 0.05760 0.09588 Eigenvalues --- 0.09799 0.09899 0.10291 0.10831 0.12485 Eigenvalues --- 0.15595 0.15986 0.16104 0.16483 0.19116 Eigenvalues --- 0.20974 0.25261 0.26492 0.27671 0.27917 Eigenvalues --- 0.33628 0.37205 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37239 0.37254 0.37485 0.47192 Eigenvalues --- 0.50870 0.57064 RFO step: Lambda=-8.45641648D-04 EMin= 4.79307019D-03 Quartic linear search produced a step of 0.78321. Iteration 1 RMS(Cart)= 0.04029164 RMS(Int)= 0.01142112 Iteration 2 RMS(Cart)= 0.01042342 RMS(Int)= 0.00038454 Iteration 3 RMS(Cart)= 0.00002899 RMS(Int)= 0.00038394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 -0.00095 0.00093 -0.00287 -0.00194 2.03048 R2 2.02627 -0.00086 0.00704 -0.00681 0.00058 2.02686 R3 2.48985 -0.00139 0.00280 -0.00597 -0.00331 2.48654 R4 5.02323 0.00311 0.22395 0.05218 0.27614 5.29937 R5 4.90131 0.00241 0.23119 0.05398 0.28502 5.18633 R6 2.03356 0.00041 0.00005 0.00125 0.00130 2.03486 R7 2.86361 -0.00046 -0.00223 0.00149 -0.00094 2.86267 R8 2.05524 -0.00034 -0.00051 -0.00113 -0.00164 2.05360 R9 2.05459 -0.00044 0.00014 -0.00078 -0.00065 2.05395 R10 2.91162 0.00030 -0.00215 0.00578 0.00351 2.91513 R11 2.05511 -0.00036 -0.00053 -0.00105 -0.00158 2.05354 R12 2.05554 -0.00044 0.00048 -0.00105 -0.00057 2.05496 R13 2.86026 -0.00008 -0.00327 0.00377 0.00058 2.86084 R14 2.03464 0.00023 0.00096 0.00022 0.00118 2.03582 R15 2.49035 -0.00197 0.00444 -0.00811 -0.00345 2.48690 R16 2.04312 -0.00590 0.00240 -0.01228 -0.00965 2.03347 R17 2.03033 -0.00042 0.00056 -0.00143 -0.00088 2.02945 A1 2.03444 -0.00022 -0.00493 0.00397 -0.00158 2.03286 A2 2.10318 0.00058 -0.00545 0.00850 0.00320 2.10637 A3 2.29143 0.00031 0.02922 -0.00472 0.02516 2.31659 A4 2.14486 -0.00036 0.01086 -0.01217 -0.00109 2.14377 A5 1.03218 0.00008 0.00948 0.01065 0.02033 1.05251 A6 1.42097 -0.00052 -0.01536 -0.00836 -0.02403 1.39694 A7 2.05918 -0.00082 -0.02358 -0.00246 -0.02604 2.03314 A8 2.07045 0.00026 -0.00783 0.00552 -0.00232 2.06813 A9 2.21057 0.00086 0.00761 -0.00254 0.00504 2.21561 A10 2.00194 -0.00111 0.00008 -0.00275 -0.00268 1.99926 A11 1.91812 -0.00020 0.00702 -0.00981 -0.00290 1.91522 A12 1.86917 0.00001 -0.00654 0.00713 0.00057 1.86974 A13 2.02563 0.00021 -0.00436 0.00513 0.00096 2.02659 A14 1.85521 0.00005 0.00081 -0.00080 0.00005 1.85526 A15 1.90926 -0.00032 0.00115 -0.00413 -0.00313 1.90613 A16 1.87816 0.00026 0.00204 0.00263 0.00468 1.88284 A17 1.90554 -0.00004 0.00256 -0.00496 -0.00220 1.90334 A18 1.88249 0.00013 0.00134 0.00106 0.00228 1.88477 A19 2.03398 -0.00051 -0.00243 0.00391 0.00124 2.03522 A20 1.85649 -0.00004 -0.00002 -0.00099 -0.00102 1.85547 A21 1.91048 0.00021 0.00725 -0.00606 0.00121 1.91169 A22 1.86640 0.00030 -0.00884 0.00706 -0.00167 1.86474 A23 1.99395 -0.00039 -0.00358 0.00139 -0.00236 1.99159 A24 2.21849 0.00020 0.01281 -0.00582 0.00710 2.22559 A25 2.07042 0.00021 -0.00948 0.00494 -0.00470 2.06572 A26 1.41168 0.00034 -0.02601 -0.00426 -0.02992 1.38176 A27 1.08786 0.00029 0.00666 0.00998 0.01659 1.10445 A28 2.23043 -0.00014 0.04999 -0.00177 0.04872 2.27915 A29 2.13948 0.00035 0.01132 -0.00650 0.00485 2.14432 A30 2.10658 0.00008 -0.00807 0.00575 -0.00189 2.10469 A31 2.03632 -0.00040 -0.00246 0.00117 -0.00226 2.03406 A32 1.97333 0.00092 -0.01413 0.00108 -0.01396 1.95937 D1 -2.41088 0.00064 -0.05097 0.02449 -0.02608 -2.43696 D2 0.69045 0.00075 -0.03968 0.03335 -0.00611 0.68435 D3 -0.24492 0.00110 -0.01231 0.01950 0.00812 -0.23679 D4 0.01975 -0.00045 0.00734 -0.00611 0.00130 0.02105 D5 -3.09815 -0.00080 0.01750 -0.01829 -0.00088 -3.09903 D6 -3.08005 -0.00054 -0.00442 -0.01519 -0.01938 -3.09943 D7 0.08524 -0.00090 0.00574 -0.02737 -0.02155 0.06368 D8 -2.30647 -0.00068 -0.01587 0.00224 -0.01433 -2.32081 D9 0.85882 -0.00103 -0.00570 -0.00995 -0.01651 0.84231 D10 2.33253 -0.00052 0.05130 -0.02372 0.02802 2.36055 D11 0.59234 -0.00013 0.06458 -0.03987 0.02471 0.61705 D12 -1.79676 -0.00009 0.04123 -0.02176 0.01910 -1.77765 D13 -1.73010 -0.00066 0.03060 -0.03050 -0.00031 -1.73041 D14 0.61607 -0.00072 0.06343 -0.04284 0.02064 0.63671 D15 2.42386 -0.00100 0.04621 -0.03399 0.01321 2.43706 D16 -1.84809 0.00010 0.00352 0.01004 0.01354 -1.83455 D17 2.42695 0.00014 0.00250 0.01210 0.01465 2.44159 D18 0.32936 -0.00033 0.00763 0.00013 0.00759 0.33695 D19 1.31640 -0.00026 0.01338 -0.00183 0.01144 1.32784 D20 -0.69175 -0.00022 0.01237 0.00023 0.01255 -0.67921 D21 -2.78934 -0.00069 0.01749 -0.01174 0.00549 -2.78385 D22 0.81773 0.00007 -0.04721 -0.02345 -0.07052 0.74721 D23 2.82811 0.00007 -0.04520 -0.02662 -0.07165 2.75646 D24 -1.35718 0.00021 -0.05732 -0.01404 -0.07124 -1.42843 D25 2.99971 -0.00030 -0.04009 -0.03626 -0.07634 2.92337 D26 -1.27309 -0.00031 -0.03808 -0.03943 -0.07747 -1.35056 D27 0.82480 -0.00016 -0.05020 -0.02685 -0.07706 0.74774 D28 -1.27500 -0.00027 -0.03746 -0.03791 -0.07539 -1.35039 D29 0.73538 -0.00027 -0.03545 -0.04109 -0.07652 0.65886 D30 2.83328 -0.00012 -0.04757 -0.02850 -0.07612 2.75716 D31 -2.89296 -0.00031 0.03167 -0.00906 0.02287 -2.87009 D32 0.22070 0.00003 0.01112 0.01295 0.02429 0.24499 D33 1.21783 -0.00004 0.02395 -0.00021 0.02388 1.24171 D34 -1.95170 0.00031 0.00340 0.02180 0.02529 -1.92640 D35 -0.78649 -0.00025 0.02499 0.00023 0.02536 -0.76113 D36 2.32717 0.00010 0.00444 0.02224 0.02678 2.35395 D37 0.93018 -0.00045 -0.00736 -0.01843 -0.02667 0.90350 D38 0.08117 -0.00093 0.01631 -0.03339 -0.01619 0.06498 D39 -3.10511 -0.00038 0.03355 -0.02168 0.01222 -3.09289 D40 -2.24043 -0.00010 -0.02870 0.00437 -0.02516 -2.26559 D41 -3.08944 -0.00058 -0.00503 -0.01059 -0.01468 -3.10412 D42 0.00747 -0.00003 0.01220 0.00112 0.01373 0.02120 D43 -0.22563 0.00028 -0.01373 0.01664 0.00390 -0.22173 D44 0.76587 0.00078 -0.05844 0.02773 -0.03015 0.73572 D45 -2.33273 0.00024 -0.07480 0.01634 -0.05749 -2.39021 Item Value Threshold Converged? Maximum Force 0.005899 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.184505 0.001800 NO RMS Displacement 0.048261 0.001200 NO Predicted change in Energy=-6.995014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401066 -0.485224 0.682509 2 1 0 3.262617 -1.118698 0.577836 3 1 0 2.027086 -0.347363 1.678266 4 6 0 1.838134 0.062601 -0.373134 5 1 0 2.248423 -0.154251 -1.344804 6 6 0 0.658651 1.013105 -0.385810 7 1 0 -0.231337 0.489011 -0.723752 8 1 0 0.867887 1.772925 -1.134309 9 6 0 0.350698 1.730899 0.944458 10 1 0 1.283198 2.064574 1.391661 11 1 0 -0.217874 2.629609 0.717363 12 6 0 -0.450126 0.951636 1.965878 13 1 0 -0.866909 1.557230 2.753368 14 6 0 -0.701738 -0.340085 1.970976 15 1 0 -0.295373 -1.016976 1.239812 16 1 0 -1.323969 -0.772669 2.731926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.072566 1.825497 0.000000 4 C 1.315821 2.080616 2.100479 0.000000 5 H 2.059815 2.378086 3.037307 1.076802 0.000000 6 C 2.534227 3.500548 2.825579 1.514859 2.193117 7 H 3.139466 4.060367 3.401424 2.141838 2.636038 8 H 3.278826 4.126458 3.708091 2.108548 2.379956 9 C 3.030483 4.090707 2.769101 2.594558 3.520776 10 H 2.872977 3.835835 2.540266 2.725867 3.652818 11 H 4.069674 5.116942 3.850395 3.464951 4.252649 12 C 3.441061 4.471846 2.811886 3.390796 4.412002 13 H 4.374898 5.380197 3.627469 4.396156 5.424893 14 C 3.362827 4.273546 2.744489 3.479649 4.442114 15 H 2.804305 3.620477 2.456510 2.884256 3.727657 16 H 4.261293 5.079037 3.538454 4.509763 5.455653 6 7 8 9 10 6 C 0.000000 7 H 1.086719 0.000000 8 H 1.086902 1.739335 0.000000 9 C 1.542620 2.159624 2.142551 0.000000 10 H 2.157556 3.041576 2.576445 1.086685 0.000000 11 H 2.144381 2.580534 2.311163 1.087441 1.739873 12 C 2.600693 2.737883 3.467396 1.513892 2.138403 13 H 3.532399 3.692616 4.262637 2.187438 2.595111 14 C 3.039116 2.858363 4.070790 2.539751 3.171429 15 H 2.770205 2.475416 3.843588 2.838214 3.465673 16 H 4.103663 3.837629 5.121724 3.502485 4.079654 11 12 13 14 15 11 H 0.000000 12 C 2.104359 0.000000 13 H 2.390933 1.077308 0.000000 14 C 3.259564 1.316008 2.058938 0.000000 15 H 3.684636 2.103938 3.040402 1.076065 0.000000 16 H 4.105777 2.079341 2.374404 1.073939 1.828688 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 -1.587159 -1.079816 -0.494209 2 1 0 -2.437390 -1.719812 -0.642635 3 1 0 -0.670708 -1.386684 -0.959341 4 6 0 -1.684396 0.005810 0.242912 5 1 0 -2.629344 0.227097 0.709398 6 6 0 -0.598805 1.029740 0.503404 7 1 0 -0.211660 0.905752 1.511226 8 1 0 -1.069266 2.009156 0.475708 9 6 0 0.577537 1.041012 -0.494478 10 1 0 0.187467 0.941407 -1.503838 11 1 0 1.050568 2.018928 -0.444988 12 6 0 1.667448 0.014686 -0.269491 13 1 0 2.579591 0.216613 -0.805973 14 6 0 1.622101 -1.044810 0.509796 15 1 0 0.738571 -1.333414 1.052011 16 1 0 2.481817 -1.678771 0.620826 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3206249 2.6688896 2.1135555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8999332411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685956362 A.U. after 11 cycles Convg = 0.2459D-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 0.002031963 -0.001674977 0.000609761 2 1 -0.000978593 -0.000764295 0.000530084 3 1 0.001826227 0.002169444 -0.000572339 4 6 0.000370783 0.000567146 0.000248407 5 1 -0.000543036 0.000329445 -0.000343973 6 6 -0.000098191 -0.000297812 -0.000704510 7 1 0.000013040 -0.000187089 -0.000301372 8 1 -0.000211638 -0.000115658 0.000434129 9 6 -0.000007175 0.000581941 0.000549405 10 1 -0.000022777 0.000066232 0.000276521 11 1 0.000392005 -0.000312235 -0.000239833 12 6 -0.001165385 0.000207562 -0.000004133 13 1 0.000306686 0.000377015 -0.000273353 14 6 -0.000082995 -0.002353112 -0.001141210 15 1 -0.002979512 0.002416372 0.000699144 16 1 0.001148598 -0.001009979 0.000233269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979512 RMS 0.000986324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002576710 RMS 0.000478784 Search for a local minimum. Step number 10 out of a maximum of 100 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 DE= -1.10D-03 DEPred=-7.00D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 4.79D-01 DXNew= 3.0375D+00 1.4372D+00 Trust test= 1.57D+00 RLast= 4.79D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00403 0.00753 0.00878 0.01453 0.01584 Eigenvalues --- 0.01896 0.02760 0.02839 0.03371 0.04206 Eigenvalues --- 0.04504 0.04852 0.05267 0.05767 0.09267 Eigenvalues --- 0.09793 0.09872 0.09914 0.10913 0.12492 Eigenvalues --- 0.15476 0.15983 0.16060 0.16659 0.19105 Eigenvalues --- 0.21072 0.25454 0.26398 0.27696 0.27895 Eigenvalues --- 0.33677 0.37200 0.37228 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37294 0.37473 0.46414 Eigenvalues --- 0.50943 0.57730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.71931890D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46071 -0.46071 Iteration 1 RMS(Cart)= 0.02152061 RMS(Int)= 0.00022435 Iteration 2 RMS(Cart)= 0.00017770 RMS(Int)= 0.00014570 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03048 -0.00039 -0.00089 -0.00039 -0.00128 2.02920 R2 2.02686 -0.00053 0.00027 -0.00171 -0.00142 2.02544 R3 2.48654 0.00080 -0.00152 0.00290 0.00140 2.48794 R4 5.29937 0.00117 0.12722 0.01185 0.13900 5.43837 R5 5.18633 0.00113 0.13131 0.01331 0.14464 5.33097 R6 2.03486 0.00004 0.00060 -0.00028 0.00031 2.03518 R7 2.86267 -0.00003 -0.00043 0.00230 0.00189 2.86456 R8 2.05360 0.00017 -0.00075 0.00108 0.00032 2.05393 R9 2.05395 -0.00042 -0.00030 -0.00108 -0.00137 2.05257 R10 2.91513 0.00022 0.00162 0.00369 0.00526 2.92039 R11 2.05354 0.00011 -0.00073 0.00087 0.00015 2.05369 R12 2.05496 -0.00041 -0.00026 -0.00105 -0.00131 2.05365 R13 2.86084 0.00000 0.00027 0.00171 0.00208 2.86292 R14 2.03582 -0.00011 0.00054 -0.00065 -0.00011 2.03571 R15 2.48690 0.00065 -0.00159 0.00296 0.00150 2.48840 R16 2.03347 -0.00258 -0.00445 -0.00366 -0.00826 2.02520 R17 2.02945 -0.00009 -0.00040 0.00012 -0.00028 2.02917 A1 2.03286 -0.00024 -0.00073 0.00335 0.00268 2.03554 A2 2.10637 0.00047 0.00147 0.00657 0.00803 2.11440 A3 2.31659 -0.00027 0.01159 -0.01123 0.00019 2.31678 A4 2.14377 -0.00023 -0.00050 -0.00996 -0.01060 2.13317 A5 1.05251 0.00029 0.00936 0.01008 0.01943 1.07194 A6 1.39694 -0.00044 -0.01107 -0.00857 -0.01955 1.37739 A7 2.03314 -0.00052 -0.01200 -0.00209 -0.01414 2.01899 A8 2.06813 0.00056 -0.00107 0.00570 0.00458 2.07271 A9 2.21561 0.00032 0.00232 -0.00226 0.00009 2.21570 A10 1.99926 -0.00088 -0.00123 -0.00324 -0.00452 1.99474 A11 1.91522 -0.00019 -0.00134 -0.00074 -0.00213 1.91309 A12 1.86974 0.00010 0.00026 -0.00103 -0.00079 1.86895 A13 2.02659 0.00014 0.00044 0.00451 0.00503 2.03163 A14 1.85526 -0.00002 0.00002 -0.00187 -0.00183 1.85343 A15 1.90613 0.00012 -0.00144 0.00404 0.00250 1.90863 A16 1.88284 -0.00016 0.00215 -0.00569 -0.00350 1.87934 A17 1.90334 0.00028 -0.00101 0.00321 0.00221 1.90555 A18 1.88477 -0.00018 0.00105 -0.00443 -0.00337 1.88140 A19 2.03522 -0.00029 0.00057 0.00275 0.00330 2.03852 A20 1.85547 -0.00005 -0.00047 -0.00105 -0.00153 1.85394 A21 1.91169 -0.00008 0.00056 -0.00241 -0.00186 1.90982 A22 1.86474 0.00034 -0.00077 0.00149 0.00074 1.86547 A23 1.99159 -0.00047 -0.00109 -0.00172 -0.00290 1.98870 A24 2.22559 -0.00015 0.00327 -0.00444 -0.00106 2.22453 A25 2.06572 0.00062 -0.00217 0.00642 0.00417 2.06989 A26 1.38176 0.00021 -0.01378 -0.00479 -0.01844 1.36332 A27 1.10445 0.00026 0.00764 0.00935 0.01685 1.12130 A28 2.27915 -0.00066 0.02245 -0.01343 0.00901 2.28817 A29 2.14432 0.00018 0.00223 -0.00831 -0.00609 2.13823 A30 2.10469 0.00027 -0.00087 0.00731 0.00654 2.11123 A31 2.03406 -0.00045 -0.00104 0.00098 -0.00034 2.03372 A32 1.95937 0.00031 -0.00643 -0.00032 -0.00701 1.95236 D1 -2.43696 0.00075 -0.01202 0.02695 0.01446 -2.42250 D2 0.68435 0.00047 -0.00281 0.02474 0.02145 0.70580 D3 -0.23679 0.00058 0.00374 0.01471 0.01792 -0.21887 D4 0.02105 -0.00047 0.00060 -0.00297 -0.00248 0.01857 D5 -3.09903 -0.00069 -0.00040 -0.01539 -0.01601 -3.11504 D6 -3.09943 -0.00017 -0.00893 -0.00062 -0.00971 -3.10914 D7 0.06368 -0.00039 -0.00993 -0.01304 -0.02324 0.04044 D8 -2.32081 -0.00001 -0.00660 0.01406 0.00749 -2.31332 D9 0.84231 -0.00023 -0.00761 0.00164 -0.00604 0.83626 D10 2.36055 -0.00036 0.01291 -0.02159 -0.00870 2.35185 D11 0.61705 -0.00037 0.01138 -0.03950 -0.02867 0.58838 D12 -1.77765 -0.00024 0.00880 -0.02510 -0.01643 -1.79408 D13 -1.73041 -0.00049 -0.00014 -0.02695 -0.02719 -1.75760 D14 0.63671 -0.00064 0.00951 -0.04131 -0.03205 0.60465 D15 2.43706 -0.00084 0.00608 -0.02861 -0.02223 2.41483 D16 -1.83455 -0.00012 0.00624 -0.01542 -0.00920 -1.84375 D17 2.44159 -0.00006 0.00675 -0.01229 -0.00554 2.43605 D18 0.33695 -0.00002 0.00350 -0.00710 -0.00370 0.33324 D19 1.32784 -0.00035 0.00527 -0.02752 -0.02231 1.30553 D20 -0.67921 -0.00029 0.00578 -0.02439 -0.01865 -0.69786 D21 -2.78385 -0.00025 0.00253 -0.01920 -0.01681 -2.80067 D22 0.74721 -0.00003 -0.03249 0.00461 -0.02784 0.71937 D23 2.75646 -0.00004 -0.03301 0.00268 -0.03029 2.72616 D24 -1.42843 0.00007 -0.03282 0.00305 -0.02973 -1.45816 D25 2.92337 -0.00009 -0.03517 0.01043 -0.02475 2.89863 D26 -1.35056 -0.00010 -0.03569 0.00849 -0.02720 -1.37776 D27 0.74774 0.00001 -0.03550 0.00886 -0.02664 0.72110 D28 -1.35039 -0.00013 -0.03473 0.00727 -0.02749 -1.37788 D29 0.65886 -0.00014 -0.03526 0.00534 -0.02994 0.62892 D30 2.75716 -0.00003 -0.03507 0.00571 -0.02938 2.72778 D31 -2.87009 -0.00013 0.01054 -0.01388 -0.00334 -2.87343 D32 0.24499 0.00008 0.01119 -0.00180 0.00941 0.25439 D33 1.24171 -0.00020 0.01100 -0.01832 -0.00732 1.23439 D34 -1.92640 0.00000 0.01165 -0.00624 0.00543 -1.92097 D35 -0.76113 -0.00028 0.01168 -0.01668 -0.00500 -0.76613 D36 2.35395 -0.00007 0.01234 -0.00460 0.00775 2.36170 D37 0.90350 -0.00003 -0.01229 -0.00202 -0.01452 0.88898 D38 0.06498 -0.00047 -0.00746 -0.01761 -0.02502 0.03996 D39 -3.09289 -0.00061 0.00563 -0.01906 -0.01347 -3.10636 D40 -2.26559 0.00017 -0.01159 0.01039 -0.00135 -2.26694 D41 -3.10412 -0.00027 -0.00676 -0.00520 -0.01185 -3.11596 D42 0.02120 -0.00041 0.00633 -0.00665 -0.00030 0.02090 D43 -0.22173 0.00022 0.00180 0.01308 0.01466 -0.20707 D44 0.73572 0.00065 -0.01389 0.02501 0.01089 0.74660 D45 -2.39021 0.00078 -0.02648 0.02634 -0.00024 -2.39046 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.087089 0.001800 NO RMS Displacement 0.021528 0.001200 NO Predicted change in Energy=-2.905172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432332 -0.476717 0.670675 2 1 0 3.289699 -1.114415 0.564282 3 1 0 2.073172 -0.317061 1.667824 4 6 0 1.851037 0.063649 -0.379770 5 1 0 2.240499 -0.158500 -1.358969 6 6 0 0.661425 1.003146 -0.380236 7 1 0 -0.224356 0.470002 -0.715618 8 1 0 0.857405 1.765746 -1.128440 9 6 0 0.352737 1.721769 0.952643 10 1 0 1.285098 2.042919 1.409395 11 1 0 -0.199931 2.628356 0.720965 12 6 0 -0.467736 0.953795 1.968633 13 1 0 -0.876170 1.567193 2.754377 14 6 0 -0.731028 -0.336402 1.974896 15 1 0 -0.338682 -1.007928 1.237576 16 1 0 -1.355067 -0.769230 2.734012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073805 0.000000 3 H 1.071817 1.825792 0.000000 4 C 1.316562 2.085382 2.094499 0.000000 5 H 2.063375 2.390291 3.035559 1.076969 0.000000 6 C 2.535847 3.504854 2.816118 1.515860 2.191077 7 H 3.142622 4.061663 3.402778 2.141301 2.623819 8 H 3.278086 4.132395 3.692595 2.108303 2.380928 9 C 3.039336 4.101281 2.761920 2.601843 3.527409 10 H 2.865383 3.834240 2.501469 2.727436 3.663725 11 H 4.070972 5.119610 3.839143 3.463497 4.248340 12 C 3.484458 4.513093 2.856881 3.418196 4.432231 13 H 4.411980 5.416826 3.664645 4.418278 5.441623 14 C 3.424548 4.331442 2.821029 3.517322 4.469484 15 H 2.877860 3.691858 2.545476 2.925569 3.757093 16 H 4.322883 5.138165 3.618569 4.546255 5.482115 6 7 8 9 10 6 C 0.000000 7 H 1.086890 0.000000 8 H 1.086175 1.737694 0.000000 9 C 1.545405 2.164037 2.141852 0.000000 10 H 2.161684 3.044372 2.588504 1.086764 0.000000 11 H 2.143802 2.592848 2.298337 1.086746 1.738386 12 C 2.606650 2.738337 3.465129 1.514990 2.138075 13 H 3.536686 3.697236 4.256874 2.186401 2.589666 14 C 3.046303 2.854097 4.070975 2.540790 3.169499 15 H 2.768022 2.452002 3.836915 2.830281 3.460325 16 H 4.111702 3.835903 5.122467 3.506415 4.078390 11 12 13 14 15 11 H 0.000000 12 C 2.105362 0.000000 13 H 2.391261 1.077251 0.000000 14 C 3.262544 1.316802 2.062118 0.000000 15 H 3.675418 2.097488 3.036581 1.071692 0.000000 16 H 4.114643 2.083741 2.385085 1.073789 1.824647 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 -1.622079 -1.069669 -0.497290 2 1 0 -2.472789 -1.710609 -0.633467 3 1 0 -0.716360 -1.362311 -0.990064 4 6 0 -1.696146 0.010267 0.252101 5 1 0 -2.626376 0.235500 0.745867 6 6 0 -0.594121 1.019181 0.507960 7 1 0 -0.202683 0.884865 1.512981 8 1 0 -1.052534 2.003725 0.490492 9 6 0 0.576671 1.028675 -0.500718 10 1 0 0.182074 0.914333 -1.506837 11 1 0 1.037611 2.012188 -0.465320 12 6 0 1.681209 0.016696 -0.274680 13 1 0 2.583267 0.223616 -0.825991 14 6 0 1.650738 -1.040082 0.510343 15 1 0 0.779374 -1.317603 1.069118 16 1 0 2.510777 -1.674113 0.616922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3633559 2.6099327 2.0910858 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3531859108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686359601 A.U. after 10 cycles Convg = 0.8046D-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 0.000236960 0.000504650 -0.000286667 2 1 -0.000600526 -0.000551658 0.000160109 3 1 0.001372721 0.001093113 0.000570273 4 6 -0.000127588 -0.000779947 0.000517113 5 1 -0.000277444 0.000019083 -0.000059434 6 6 0.000425346 0.000335015 0.000295442 7 1 0.000108330 -0.000082009 0.000048009 8 1 -0.000026567 0.000168483 -0.000050818 9 6 -0.000428228 -0.000298966 -0.000333175 10 1 -0.000023130 -0.000100762 0.000054251 11 1 0.000058211 0.000045267 -0.000158140 12 6 -0.000070589 -0.000756188 0.000527490 13 1 0.000208373 0.000035128 -0.000035860 14 6 -0.000933897 0.001040731 -0.000515580 15 1 -0.000872383 -0.000209973 -0.001061557 16 1 0.000950411 -0.000461968 0.000328544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372721 RMS 0.000512356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000733418 RMS 0.000272529 Search for a local minimum. Step number 11 out of a maximum of 100 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 10 11 DE= -4.03D-04 DEPred=-2.91D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.0375D+00 7.2294D-01 Trust test= 1.39D+00 RLast= 2.41D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00365 0.00633 0.00866 0.01208 0.01592 Eigenvalues --- 0.01669 0.02840 0.03004 0.03360 0.04089 Eigenvalues --- 0.04486 0.04797 0.05261 0.05745 0.09091 Eigenvalues --- 0.09786 0.09859 0.09942 0.11041 0.12513 Eigenvalues --- 0.15323 0.15986 0.16025 0.17054 0.19080 Eigenvalues --- 0.21087 0.25569 0.26547 0.27723 0.27969 Eigenvalues --- 0.33905 0.37193 0.37229 0.37230 0.37231 Eigenvalues --- 0.37232 0.37266 0.37360 0.37485 0.47741 Eigenvalues --- 0.50987 0.58271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.64317440D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60641 -0.57355 -0.03286 Iteration 1 RMS(Cart)= 0.01788090 RMS(Int)= 0.00027086 Iteration 2 RMS(Cart)= 0.00023085 RMS(Int)= 0.00019198 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02920 -0.00017 -0.00084 -0.00041 -0.00125 2.02794 R2 2.02544 0.00012 -0.00084 0.00009 -0.00070 2.02474 R3 2.48794 -0.00044 0.00074 -0.00210 -0.00125 2.48669 R4 5.43837 0.00013 0.09336 0.01518 0.10845 5.54682 R5 5.33097 0.00057 0.09708 0.01811 0.11524 5.44621 R6 2.03518 -0.00005 0.00023 -0.00021 0.00003 2.03520 R7 2.86456 -0.00012 0.00112 0.00005 0.00116 2.86572 R8 2.05393 -0.00006 0.00014 -0.00043 -0.00028 2.05364 R9 2.05257 0.00015 -0.00085 0.00101 0.00015 2.05273 R10 2.92039 -0.00049 0.00331 -0.00099 0.00215 2.92254 R11 2.05369 -0.00003 0.00004 -0.00023 -0.00019 2.05350 R12 2.05365 0.00004 -0.00081 0.00057 -0.00025 2.05340 R13 2.86292 -0.00004 0.00128 0.00037 0.00170 2.86461 R14 2.03571 -0.00009 -0.00003 -0.00018 -0.00021 2.03550 R15 2.48840 -0.00068 0.00080 -0.00258 -0.00160 2.48679 R16 2.02520 0.00023 -0.00533 0.00176 -0.00369 2.02152 R17 2.02917 -0.00013 -0.00020 -0.00051 -0.00071 2.02845 A1 2.03554 -0.00028 0.00157 0.00149 0.00342 2.03896 A2 2.11440 0.00011 0.00497 0.00098 0.00570 2.12010 A3 2.31678 -0.00038 0.00094 -0.00789 -0.00726 2.30952 A4 2.13317 0.00017 -0.00646 -0.00259 -0.00919 2.12398 A5 1.07194 0.00073 0.01245 0.01158 0.02389 1.09583 A6 1.37739 -0.00045 -0.01265 -0.01204 -0.02453 1.35286 A7 2.01899 -0.00071 -0.00943 -0.00736 -0.01708 2.00191 A8 2.07271 0.00018 0.00270 0.00161 0.00427 2.07698 A9 2.21570 0.00010 0.00022 -0.00161 -0.00134 2.21436 A10 1.99474 -0.00028 -0.00283 -0.00003 -0.00290 1.99184 A11 1.91309 -0.00001 -0.00139 -0.00304 -0.00443 1.90866 A12 1.86895 0.00001 -0.00046 0.00149 0.00108 1.87004 A13 2.03163 -0.00001 0.00308 0.00250 0.00548 2.03710 A14 1.85343 0.00003 -0.00111 0.00067 -0.00046 1.85297 A15 1.90863 -0.00012 0.00142 -0.00273 -0.00135 1.90728 A16 1.87934 0.00011 -0.00197 0.00121 -0.00067 1.87867 A17 1.90555 -0.00009 0.00127 -0.00265 -0.00138 1.90417 A18 1.88140 0.00005 -0.00197 0.00032 -0.00158 1.87982 A19 2.03852 -0.00008 0.00204 0.00264 0.00455 2.04307 A20 1.85394 0.00002 -0.00096 0.00043 -0.00055 1.85340 A21 1.90982 0.00003 -0.00109 -0.00252 -0.00360 1.90623 A22 1.86547 0.00009 0.00039 0.00179 0.00225 1.86773 A23 1.98870 -0.00004 -0.00183 0.00118 -0.00076 1.98793 A24 2.22453 -0.00018 -0.00041 -0.00284 -0.00310 2.22142 A25 2.06989 0.00022 0.00237 0.00166 0.00392 2.07381 A26 1.36332 -0.00011 -0.01216 -0.01033 -0.02238 1.34094 A27 1.12130 0.00053 0.01076 0.01025 0.02080 1.14211 A28 2.28817 -0.00059 0.00707 -0.00978 -0.00277 2.28540 A29 2.13823 0.00026 -0.00354 -0.00268 -0.00614 2.13209 A30 2.11123 0.00005 0.00390 0.00164 0.00540 2.11662 A31 2.03372 -0.00032 -0.00028 0.00100 0.00072 2.03444 A32 1.95236 -0.00045 -0.00471 -0.00586 -0.01091 1.94145 D1 -2.42250 0.00032 0.00791 0.01520 0.02243 -2.40007 D2 0.70580 0.00007 0.01281 0.00513 0.01724 0.72304 D3 -0.21887 0.00014 0.01113 0.00816 0.01872 -0.20016 D4 0.01857 -0.00039 -0.00146 -0.00622 -0.00786 0.01071 D5 -3.11504 -0.00033 -0.00974 -0.00159 -0.01165 -3.12669 D6 -3.10914 -0.00013 -0.00652 0.00429 -0.00240 -3.11154 D7 0.04044 -0.00007 -0.01480 0.00892 -0.00619 0.03425 D8 -2.31332 0.00032 0.00407 0.01081 0.01490 -2.29842 D9 0.83626 0.00038 -0.00421 0.01543 0.01111 0.84737 D10 2.35185 0.00005 -0.00435 -0.00726 -0.01201 2.33984 D11 0.58838 -0.00030 -0.01657 -0.02200 -0.03907 0.54931 D12 -1.79408 -0.00037 -0.00934 -0.02038 -0.02975 -1.82383 D13 -1.75760 -0.00043 -0.01650 -0.02065 -0.03720 -1.79480 D14 0.60465 -0.00038 -0.01876 -0.02308 -0.04200 0.56265 D15 2.41483 -0.00023 -0.01305 -0.01095 -0.02410 2.39073 D16 -1.84375 -0.00016 -0.00513 -0.01722 -0.02233 -1.86607 D17 2.43605 -0.00019 -0.00288 -0.01727 -0.02015 2.41590 D18 0.33324 -0.00033 -0.00200 -0.02157 -0.02368 0.30956 D19 1.30553 -0.00010 -0.01315 -0.01278 -0.02599 1.27954 D20 -0.69786 -0.00013 -0.01090 -0.01282 -0.02380 -0.72166 D21 -2.80067 -0.00028 -0.01002 -0.01713 -0.02734 -2.82801 D22 0.71937 -0.00004 -0.01920 0.00667 -0.01248 0.70689 D23 2.72616 -0.00004 -0.02073 0.00598 -0.01467 2.71149 D24 -1.45816 0.00006 -0.02037 0.01032 -0.00992 -1.46807 D25 2.89863 -0.00016 -0.01751 0.00215 -0.01541 2.88322 D26 -1.37776 -0.00016 -0.01904 0.00146 -0.01760 -1.39536 D27 0.72110 -0.00006 -0.01868 0.00581 -0.01284 0.70826 D28 -1.37788 -0.00013 -0.01915 0.00218 -0.01700 -1.39487 D29 0.62892 -0.00013 -0.02067 0.00149 -0.01919 0.60973 D30 2.72778 -0.00003 -0.02032 0.00583 -0.01443 2.71335 D31 -2.87343 -0.00024 -0.00128 -0.01451 -0.01592 -2.88935 D32 0.25439 -0.00026 0.00650 -0.01467 -0.00824 0.24615 D33 1.23439 -0.00008 -0.00365 -0.01080 -0.01448 1.21991 D34 -1.92097 -0.00010 0.00413 -0.01096 -0.00680 -1.92777 D35 -0.76613 -0.00016 -0.00220 -0.01099 -0.01324 -0.77937 D36 2.36170 -0.00018 0.00558 -0.01115 -0.00556 2.35614 D37 0.88898 0.00036 -0.00968 0.01087 0.00094 0.88992 D38 0.03996 -0.00008 -0.01571 0.00440 -0.01140 0.02856 D39 -3.10636 -0.00040 -0.00777 -0.00671 -0.01468 -3.12104 D40 -2.26694 0.00033 -0.00164 0.01070 0.00892 -2.25802 D41 -3.11596 -0.00010 -0.00767 0.00423 -0.00342 -3.11938 D42 0.02090 -0.00043 0.00027 -0.00688 -0.00670 0.01420 D43 -0.20707 0.00008 0.00902 0.00734 0.01613 -0.19095 D44 0.74660 0.00022 0.00561 0.00534 0.01050 0.75710 D45 -2.39046 0.00053 -0.00204 0.01598 0.01361 -2.37684 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.072478 0.001800 NO RMS Displacement 0.017900 0.001200 NO Predicted change in Energy=-1.560079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.456356 -0.463301 0.665383 2 1 0 3.306352 -1.109879 0.560142 3 1 0 2.109793 -0.278707 1.662285 4 6 0 1.856877 0.059505 -0.382898 5 1 0 2.224900 -0.177333 -1.366951 6 6 0 0.665118 0.997248 -0.375957 7 1 0 -0.218283 0.459566 -0.709878 8 1 0 0.854749 1.761632 -1.124095 9 6 0 0.352483 1.714478 0.958070 10 1 0 1.284758 2.026544 1.421011 11 1 0 -0.189654 2.626571 0.723750 12 6 0 -0.477905 0.953067 1.972282 13 1 0 -0.871792 1.568245 2.763889 14 6 0 -0.755131 -0.333355 1.970849 15 1 0 -0.375778 -0.996752 1.222289 16 1 0 -1.372410 -0.771206 2.732074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073142 0.000000 3 H 1.071445 1.826833 0.000000 4 C 1.315900 2.087526 2.088331 0.000000 5 H 2.065364 2.398514 3.033116 1.076984 0.000000 6 C 2.534980 3.506050 2.805276 1.516476 2.189664 7 H 3.145905 4.061916 3.404723 2.138517 2.608933 8 H 3.273790 4.134319 3.674511 2.109709 2.386604 9 C 3.042149 4.106177 2.748972 2.607745 3.534207 10 H 2.853584 3.829502 2.460301 2.729588 3.676095 11 H 4.068425 5.119559 3.822165 3.464503 4.250056 12 C 3.510551 4.535470 2.882629 3.434608 4.442233 13 H 4.428033 5.430077 3.676223 4.429920 5.449806 14 C 3.469117 4.369065 2.882011 3.537943 4.477257 15 H 2.935251 3.742903 2.624357 2.945683 3.760204 16 H 4.361819 5.169411 3.675969 4.563050 5.485921 6 7 8 9 10 6 C 0.000000 7 H 1.086740 0.000000 8 H 1.086257 1.737341 0.000000 9 C 1.546540 2.163938 2.142406 0.000000 10 H 2.161596 3.042243 2.594735 1.086663 0.000000 11 H 2.143521 2.598464 2.292035 1.086614 1.737842 12 C 2.612026 2.739512 3.466597 1.515889 2.136174 13 H 3.542141 3.704497 4.258493 2.186599 2.581486 14 C 3.048788 2.846616 4.069320 2.538927 3.167427 15 H 2.759328 2.424651 3.824709 2.819742 3.455024 16 H 4.115678 3.833254 5.123041 3.507275 4.075149 11 12 13 14 15 11 H 0.000000 12 C 2.107733 0.000000 13 H 2.397402 1.077141 0.000000 14 C 3.261316 1.315955 2.063639 0.000000 15 H 3.662192 2.091581 3.033441 1.069741 0.000000 16 H 4.120336 2.085795 2.392626 1.073411 1.823073 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 -1.645662 -1.058271 -0.504774 2 1 0 -2.492932 -1.705325 -0.627609 3 1 0 -0.748681 -1.332642 -1.022596 4 6 0 -1.701864 0.009008 0.262916 5 1 0 -2.617627 0.228782 0.785383 6 6 0 -0.591637 1.012206 0.509265 7 1 0 -0.196012 0.872726 1.511778 8 1 0 -1.043924 1.999752 0.497277 9 6 0 0.576494 1.019393 -0.504246 10 1 0 0.177724 0.894435 -1.507343 11 1 0 1.029710 2.006660 -0.479155 12 6 0 1.689406 0.014664 -0.280944 13 1 0 2.580666 0.216759 -0.851072 14 6 0 1.669836 -1.032496 0.515806 15 1 0 0.806662 -1.294393 1.090860 16 1 0 2.524974 -1.673777 0.614340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3974221 2.5710768 2.0804414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0840867890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686574607 A.U. after 10 cycles Convg = 0.6434D-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 -0.001051815 0.000762528 0.000201564 2 1 -0.000109580 -0.000343666 0.000042910 3 1 0.001572651 0.000446786 0.001361595 4 6 -0.000653127 -0.000257684 -0.000165601 5 1 -0.000129857 -0.000202892 0.000047049 6 6 -0.000088844 0.000189701 0.000517112 7 1 -0.000062916 0.000026321 -0.000188894 8 1 0.000069158 0.000084351 -0.000026724 9 6 0.000031278 -0.000271668 -0.000508368 10 1 0.000010910 0.000172655 0.000090772 11 1 -0.000080389 0.000052178 -0.000021371 12 6 0.000769688 0.000118823 0.000220096 13 1 0.000173356 -0.000060998 0.000071558 14 6 -0.000762300 0.001141505 -0.000125738 15 1 -0.000131786 -0.001675580 -0.001810911 16 1 0.000443575 -0.000182360 0.000294951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810911 RMS 0.000590342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001396333 RMS 0.000357090 Search for a local minimum. Step number 12 out of a maximum of 100 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 10 11 12 DE= -2.15D-04 DEPred=-1.56D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 3.0375D+00 6.2456D-01 Trust test= 1.38D+00 RLast= 2.08D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00300 0.00504 0.00861 0.01106 0.01602 Eigenvalues --- 0.01659 0.02905 0.03042 0.03351 0.04025 Eigenvalues --- 0.04561 0.04793 0.05257 0.05726 0.08944 Eigenvalues --- 0.09888 0.09931 0.10004 0.11195 0.12542 Eigenvalues --- 0.15187 0.15887 0.16022 0.18397 0.19267 Eigenvalues --- 0.21826 0.25687 0.26650 0.27729 0.27988 Eigenvalues --- 0.34218 0.37197 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37264 0.37363 0.37498 0.49495 Eigenvalues --- 0.51054 0.58608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.51238424D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63450 -0.51321 -0.14990 0.02861 Iteration 1 RMS(Cart)= 0.01862923 RMS(Int)= 0.00038173 Iteration 2 RMS(Cart)= 0.00034675 RMS(Int)= 0.00026981 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00026981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02794 0.00012 -0.00090 0.00025 -0.00064 2.02730 R2 2.02474 0.00031 -0.00063 0.00059 0.00008 2.02482 R3 2.48669 0.00033 -0.00053 0.00100 0.00068 2.48737 R4 5.54682 -0.00045 0.07777 0.02354 0.10119 5.64801 R5 5.44621 0.00022 0.08251 0.02729 0.10985 5.55606 R6 2.03520 -0.00004 0.00002 -0.00003 -0.00001 2.03520 R7 2.86572 -0.00011 0.00099 0.00010 0.00107 2.86679 R8 2.05364 0.00010 -0.00009 0.00044 0.00035 2.05399 R9 2.05273 0.00009 -0.00005 0.00008 0.00003 2.05275 R10 2.92254 -0.00052 0.00190 -0.00100 0.00058 2.92312 R11 2.05350 0.00010 -0.00006 0.00040 0.00034 2.05384 R12 2.05340 0.00009 -0.00030 0.00015 -0.00015 2.05325 R13 2.86461 -0.00016 0.00131 -0.00024 0.00108 2.86569 R14 2.03550 -0.00005 -0.00018 -0.00007 -0.00025 2.03525 R15 2.48679 0.00027 -0.00074 0.00099 0.00051 2.48731 R16 2.02152 0.00140 -0.00307 0.00246 -0.00065 2.02087 R17 2.02845 0.00003 -0.00046 0.00009 -0.00037 2.02808 A1 2.03896 -0.00046 0.00254 -0.00094 0.00216 2.04111 A2 2.12010 0.00000 0.00450 0.00011 0.00410 2.12419 A3 2.30952 -0.00041 -0.00530 -0.00481 -0.01051 2.29901 A4 2.12398 0.00046 -0.00708 0.00075 -0.00642 2.11756 A5 1.09583 0.00119 0.01693 0.01474 0.03148 1.12731 A6 1.35286 -0.00052 -0.01725 -0.01236 -0.02953 1.32333 A7 2.00191 -0.00108 -0.01181 -0.01222 -0.02448 1.97743 A8 2.07698 -0.00009 0.00333 -0.00018 0.00313 2.08011 A9 2.21436 0.00009 -0.00099 0.00059 -0.00036 2.21400 A10 1.99184 0.00000 -0.00231 -0.00042 -0.00276 1.98908 A11 1.90866 0.00018 -0.00298 0.00102 -0.00191 1.90675 A12 1.87004 0.00004 0.00058 -0.00126 -0.00051 1.86953 A13 2.03710 -0.00039 0.00406 -0.00026 0.00344 2.04055 A14 1.85297 -0.00008 -0.00051 -0.00088 -0.00144 1.85153 A15 1.90728 0.00015 -0.00046 0.00198 0.00153 1.90881 A16 1.87867 0.00012 -0.00098 -0.00081 -0.00160 1.87707 A17 1.90417 0.00014 -0.00055 0.00200 0.00147 1.90564 A18 1.87982 0.00015 -0.00148 -0.00015 -0.00146 1.87836 A19 2.04307 -0.00038 0.00325 -0.00095 0.00197 2.04504 A20 1.85340 -0.00008 -0.00050 -0.00087 -0.00142 1.85198 A21 1.90623 0.00015 -0.00254 0.00061 -0.00189 1.90434 A22 1.86773 0.00004 0.00157 -0.00074 0.00099 1.86872 A23 1.98793 -0.00001 -0.00077 -0.00032 -0.00118 1.98675 A24 2.22142 0.00003 -0.00230 -0.00007 -0.00221 2.21921 A25 2.07381 -0.00002 0.00313 0.00038 0.00341 2.07722 A26 1.34094 -0.00040 -0.01558 -0.01159 -0.02712 1.31382 A27 1.14211 0.00090 0.01477 0.01305 0.02756 1.16967 A28 2.28540 -0.00049 -0.00206 -0.00541 -0.00752 2.27788 A29 2.13209 0.00030 -0.00477 -0.00025 -0.00486 2.12723 A30 2.11662 0.00002 0.00427 0.00056 0.00445 2.12107 A31 2.03444 -0.00033 0.00048 -0.00034 0.00034 2.03478 A32 1.94145 -0.00105 -0.00737 -0.01014 -0.01797 1.92348 D1 -2.40007 -0.00001 0.01673 0.00770 0.02358 -2.37648 D2 0.72304 -0.00003 0.01372 0.00244 0.01525 0.73829 D3 -0.20016 -0.00006 0.01382 0.00611 0.01943 -0.18073 D4 0.01071 -0.00016 -0.00532 -0.00118 -0.00673 0.00398 D5 -3.12669 -0.00001 -0.00931 0.00024 -0.00948 -3.13617 D6 -3.11154 -0.00013 -0.00214 0.00433 0.00203 -3.10951 D7 0.03425 0.00002 -0.00613 0.00575 -0.00073 0.03353 D8 -2.29842 0.00067 0.01077 0.01230 0.02296 -2.27546 D9 0.84737 0.00081 0.00679 0.01372 0.02021 0.86758 D10 2.33984 0.00030 -0.00947 -0.00278 -0.01300 2.32684 D11 0.54931 -0.00017 -0.02898 -0.01509 -0.04449 0.50482 D12 -1.82383 -0.00031 -0.02142 -0.01558 -0.03693 -1.86076 D13 -1.79480 -0.00023 -0.02689 -0.01564 -0.04250 -1.83730 D14 0.56265 -0.00018 -0.03113 -0.01607 -0.04725 0.51540 D15 2.39073 0.00020 -0.01837 -0.00507 -0.02387 2.36686 D16 -1.86607 -0.00017 -0.01567 -0.01904 -0.03463 -1.90071 D17 2.41590 -0.00019 -0.01387 -0.01786 -0.03172 2.38418 D18 0.30956 -0.00012 -0.01569 -0.01566 -0.03151 0.27805 D19 1.27954 -0.00003 -0.01952 -0.01768 -0.03727 1.24227 D20 -0.72166 -0.00004 -0.01773 -0.01650 -0.03437 -0.75603 D21 -2.82801 0.00003 -0.01955 -0.01430 -0.03415 -2.86216 D22 0.70689 -0.00010 -0.00928 0.00899 -0.00020 0.70669 D23 2.71149 -0.00004 -0.01094 0.00891 -0.00188 2.70961 D24 -1.46807 -0.00013 -0.00786 0.00718 -0.00041 -1.46848 D25 2.88322 -0.00003 -0.01059 0.01188 0.00118 2.88440 D26 -1.39536 0.00003 -0.01225 0.01180 -0.00050 -1.39587 D27 0.70826 -0.00006 -0.00917 0.01007 0.00097 0.70923 D28 -1.39487 0.00002 -0.01196 0.01143 -0.00058 -1.39546 D29 0.60973 0.00007 -0.01362 0.01135 -0.00227 0.60746 D30 2.71335 -0.00001 -0.01054 0.00962 -0.00079 2.71256 D31 -2.88935 0.00000 -0.01116 -0.01244 -0.02388 -2.91323 D32 0.24615 -0.00016 -0.00478 -0.01546 -0.02038 0.22578 D33 1.21991 -0.00003 -0.01076 -0.01496 -0.02578 1.19413 D34 -1.92777 -0.00019 -0.00438 -0.01797 -0.02228 -1.95005 D35 -0.77937 -0.00003 -0.00973 -0.01385 -0.02371 -0.80308 D36 2.35614 -0.00018 -0.00335 -0.01686 -0.02020 2.33593 D37 0.88992 0.00074 -0.00040 0.01374 0.01289 0.90281 D38 0.02856 0.00010 -0.00981 0.00649 -0.00350 0.02506 D39 -3.12104 -0.00007 -0.01130 0.00051 -0.01112 -3.13216 D40 -2.25802 0.00058 0.00622 0.01060 0.01654 -2.24149 D41 -3.11938 -0.00006 -0.00319 0.00334 0.00015 -3.11924 D42 0.01420 -0.00023 -0.00468 -0.00264 -0.00747 0.00673 D43 -0.19095 -0.00001 0.01190 0.00536 0.01714 -0.17381 D44 0.75710 0.00006 0.00884 0.00196 0.01017 0.76727 D45 -2.37684 0.00022 0.01025 0.00767 0.01742 -2.35942 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.080518 0.001800 NO RMS Displacement 0.018698 0.001200 NO Predicted change in Energy=-1.151337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477566 -0.447812 0.665148 2 1 0 3.319188 -1.104977 0.561655 3 1 0 2.146518 -0.236099 1.661977 4 6 0 1.857756 0.052753 -0.382615 5 1 0 2.201723 -0.206629 -1.369678 6 6 0 0.667127 0.992808 -0.372200 7 1 0 -0.215793 0.456547 -0.710254 8 1 0 0.858064 1.758824 -1.118354 9 6 0 0.352483 1.709480 0.962011 10 1 0 1.283477 2.021022 1.428301 11 1 0 -0.186719 2.622697 0.725674 12 6 0 -0.480975 0.950220 1.976173 13 1 0 -0.854773 1.563437 2.778786 14 6 0 -0.776738 -0.332263 1.961573 15 1 0 -0.413485 -0.987018 1.198060 16 1 0 -1.384984 -0.776669 2.725988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072802 0.000000 3 H 1.071486 1.827789 0.000000 4 C 1.316259 2.089920 2.084988 0.000000 5 H 2.067553 2.405369 3.032300 1.076979 0.000000 6 C 2.535581 3.508021 2.799408 1.517040 2.188286 7 H 3.156546 4.068439 3.418735 2.137757 2.592108 8 H 3.266943 4.132907 3.656511 2.109829 2.394073 9 C 3.042699 4.108867 2.737478 2.611248 3.539482 10 H 2.846646 3.829760 2.427764 2.735561 3.692463 11 H 4.065723 5.119945 3.807015 3.465948 4.254437 12 C 3.525088 4.545980 2.899963 3.440784 4.441833 13 H 4.429116 5.427527 3.673328 4.431077 5.448399 14 C 3.504934 4.396984 2.940141 3.547396 4.470374 15 H 2.988799 3.788374 2.707898 2.956044 3.747212 16 H 4.390273 5.188579 3.727712 4.568010 5.473928 6 7 8 9 10 6 C 0.000000 7 H 1.086924 0.000000 8 H 1.086270 1.736559 0.000000 9 C 1.546848 2.165467 2.141488 0.000000 10 H 2.163080 3.044471 2.595222 1.086846 0.000000 11 H 2.142643 2.599026 2.288731 1.086535 1.737001 12 C 2.614347 2.744253 3.467415 1.516460 2.135432 13 H 3.545492 3.715764 4.261419 2.186199 2.570079 14 C 3.047467 2.841749 4.065854 2.538302 3.172824 15 H 2.748300 2.400964 3.810809 2.813099 3.461357 16 H 4.115942 3.833483 5.122397 3.508752 4.078204 11 12 13 14 15 11 H 0.000000 12 C 2.108912 0.000000 13 H 2.404910 1.077008 0.000000 14 C 3.256893 1.316227 2.065818 0.000000 15 H 3.647549 2.088757 3.032862 1.069396 0.000000 16 H 4.122230 2.088444 2.400001 1.073215 1.822805 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 -1.663959 -1.046457 -0.515100 2 1 0 -2.506976 -1.700972 -0.623893 3 1 0 -0.777636 -1.301512 -1.060500 4 6 0 -1.702211 0.005337 0.275345 5 1 0 -2.601611 0.212720 0.830283 6 6 0 -0.587835 1.007335 0.511088 7 1 0 -0.189149 0.870728 1.512982 8 1 0 -1.038595 1.995589 0.498700 9 6 0 0.576024 1.012775 -0.507805 10 1 0 0.174211 0.886239 -1.509688 11 1 0 1.027233 2.000963 -0.486498 12 6 0 1.691813 0.009174 -0.289970 13 1 0 2.570311 0.199542 -0.883222 14 6 0 1.683176 -1.024754 0.524505 15 1 0 0.828470 -1.268006 1.119412 16 1 0 2.531696 -1.675743 0.614049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4132633 2.5442617 2.0775303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8904964947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686747305 A.U. after 10 cycles Convg = 0.4048D-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 -0.002713355 0.001100545 -0.000103240 2 1 0.000232695 -0.000030163 -0.000092808 3 1 0.001878659 0.000082720 0.001652800 4 6 -0.000750975 -0.000470405 0.000171334 5 1 0.000102494 -0.000303654 0.000133577 6 6 0.000055825 0.000316699 0.000565287 7 1 -0.000000930 0.000130522 0.000003955 8 1 0.000140425 0.000104115 -0.000170315 9 6 -0.000022757 -0.000380225 -0.000587124 10 1 -0.000032711 0.000084120 -0.000089684 11 1 -0.000223205 0.000131166 0.000053818 12 6 0.001072294 -0.000318477 0.000038919 13 1 0.000052004 -0.000202256 0.000218124 14 6 0.000248451 0.001779505 -0.000119844 15 1 -0.000045478 -0.002170123 -0.001852944 16 1 0.000006563 0.000145912 0.000178145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713355 RMS 0.000786753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001547062 RMS 0.000437648 Search for a local minimum. Step number 13 out of a maximum of 100 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 11 12 13 DE= -1.73D-04 DEPred=-1.15D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 2.21D-01 DXNew= 3.0375D+00 6.6202D-01 Trust test= 1.50D+00 RLast= 2.21D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00175 0.00477 0.00863 0.01099 0.01610 Eigenvalues --- 0.01655 0.02960 0.03044 0.03353 0.04140 Eigenvalues --- 0.04677 0.04780 0.05257 0.05736 0.08800 Eigenvalues --- 0.09929 0.10002 0.10058 0.11314 0.12567 Eigenvalues --- 0.15008 0.15771 0.16024 0.19089 0.19926 Eigenvalues --- 0.22092 0.25808 0.26759 0.27721 0.27959 Eigenvalues --- 0.34478 0.37226 0.37230 0.37231 0.37233 Eigenvalues --- 0.37237 0.37264 0.37393 0.37568 0.49720 Eigenvalues --- 0.51061 0.58688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.61907393D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.17847 -2.35628 -0.55007 0.89913 -0.17125 Iteration 1 RMS(Cart)= 0.03790469 RMS(Int)= 0.00134385 Iteration 2 RMS(Cart)= 0.00150589 RMS(Int)= 0.00065280 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00065280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02730 0.00021 -0.00057 0.00026 -0.00032 2.02699 R2 2.02482 0.00020 0.00143 -0.00102 0.00087 2.02568 R3 2.48737 -0.00023 0.00012 -0.00028 0.00038 2.48775 R4 5.64801 -0.00079 0.14727 0.01081 0.15785 5.80587 R5 5.55606 -0.00007 0.16234 0.01424 0.17662 5.73268 R6 2.03520 -0.00002 -0.00003 0.00008 0.00005 2.03525 R7 2.86679 -0.00024 0.00058 0.00013 0.00060 2.86739 R8 2.05399 -0.00006 0.00029 -0.00024 0.00005 2.05403 R9 2.05275 0.00022 0.00092 0.00008 0.00100 2.05375 R10 2.92312 -0.00070 -0.00234 -0.00047 -0.00363 2.91949 R11 2.05384 -0.00004 0.00041 -0.00026 0.00014 2.05398 R12 2.05325 0.00021 0.00058 0.00009 0.00067 2.05392 R13 2.86569 -0.00023 0.00064 0.00037 0.00092 2.86662 R14 2.03525 0.00003 -0.00023 0.00007 -0.00015 2.03510 R15 2.48731 -0.00026 -0.00028 -0.00025 0.00006 2.48737 R16 2.02087 0.00155 0.00360 -0.00139 0.00234 2.02321 R17 2.02808 0.00006 -0.00062 0.00029 -0.00034 2.02775 A1 2.04111 -0.00058 0.00188 -0.00166 0.00113 2.04225 A2 2.12419 -0.00021 0.00261 -0.00036 0.00107 2.12526 A3 2.29901 -0.00031 -0.01743 -0.00345 -0.02192 2.27709 A4 2.11756 0.00079 -0.00483 0.00216 -0.00260 2.11496 A5 1.12731 0.00147 0.05367 0.01865 0.07216 1.19947 A6 1.32333 -0.00047 -0.04986 -0.00940 -0.06005 1.26328 A7 1.97743 -0.00134 -0.04445 -0.01560 -0.06037 1.91706 A8 2.08011 -0.00034 0.00232 -0.00112 0.00141 2.08152 A9 2.21400 0.00007 0.00024 0.00143 0.00132 2.21532 A10 1.98908 0.00027 -0.00266 -0.00032 -0.00276 1.98632 A11 1.90675 0.00029 -0.00233 -0.00023 -0.00222 1.90454 A12 1.86953 0.00006 -0.00064 -0.00014 -0.00011 1.86941 A13 2.04055 -0.00058 0.00302 0.00093 0.00235 2.04290 A14 1.85153 -0.00008 -0.00171 -0.00012 -0.00202 1.84951 A15 1.90881 0.00007 0.00122 -0.00064 0.00077 1.90958 A16 1.87707 0.00026 -0.00003 0.00013 0.00083 1.87790 A17 1.90564 0.00003 0.00146 -0.00047 0.00113 1.90676 A18 1.87836 0.00027 -0.00005 -0.00018 0.00048 1.87883 A19 2.04504 -0.00044 0.00129 0.00068 0.00049 2.04552 A20 1.85198 -0.00006 -0.00205 0.00023 -0.00201 1.84997 A21 1.90434 0.00025 -0.00192 0.00005 -0.00158 1.90275 A22 1.86872 -0.00002 0.00093 -0.00032 0.00126 1.86997 A23 1.98675 0.00016 -0.00074 0.00007 -0.00055 1.98620 A24 2.21921 0.00013 -0.00228 0.00068 -0.00172 2.21750 A25 2.07722 -0.00029 0.00289 -0.00075 0.00225 2.07947 A26 1.31382 -0.00053 -0.04680 -0.00893 -0.05631 1.25751 A27 1.16967 0.00116 0.04692 0.01709 0.06366 1.23333 A28 2.27788 -0.00032 -0.01410 -0.00540 -0.01990 2.25798 A29 2.12723 0.00045 -0.00424 0.00030 -0.00362 2.12361 A30 2.12107 -0.00013 0.00365 -0.00002 0.00259 2.12366 A31 2.03478 -0.00032 0.00048 -0.00023 0.00073 2.03551 A32 1.92348 -0.00137 -0.03450 -0.01289 -0.04799 1.87549 D1 -2.37648 -0.00031 0.03239 0.00667 0.03748 -2.33901 D2 0.73829 -0.00005 0.01350 0.01227 0.02429 0.76258 D3 -0.18073 -0.00012 0.02735 0.00838 0.03526 -0.14547 D4 0.00398 0.00002 -0.01123 0.00143 -0.01001 -0.00603 D5 -3.13617 0.00025 -0.00707 0.00417 -0.00346 -3.13962 D6 -3.10951 -0.00025 0.00859 -0.00442 0.00382 -3.10569 D7 0.03353 -0.00002 0.01275 -0.00168 0.01037 0.04390 D8 -2.27546 0.00071 0.03946 0.01123 0.04976 -2.22570 D9 0.86758 0.00094 0.04362 0.01398 0.05631 0.92389 D10 2.32684 0.00044 -0.01505 -0.00893 -0.02549 2.30136 D11 0.50482 -0.00002 -0.06487 -0.02247 -0.08784 0.41698 D12 -1.86076 -0.00033 -0.05992 -0.01852 -0.07771 -1.93847 D13 -1.83730 -0.00016 -0.06623 -0.01816 -0.08364 -1.92094 D14 0.51540 -0.00002 -0.06860 -0.02361 -0.09209 0.42331 D15 2.36686 0.00050 -0.02927 -0.00976 -0.04018 2.32667 D16 -1.90071 -0.00010 -0.06246 -0.01790 -0.08009 -1.98080 D17 2.38418 -0.00019 -0.05899 -0.01758 -0.07657 2.30761 D18 0.27805 -0.00020 -0.06044 -0.01825 -0.07912 0.19893 D19 1.24227 0.00012 -0.05838 -0.01528 -0.07385 1.16842 D20 -0.75603 0.00003 -0.05491 -0.01495 -0.07033 -0.82636 D21 -2.86216 0.00002 -0.05636 -0.01562 -0.07288 -2.93504 D22 0.70669 -0.00005 0.00998 0.01833 0.02856 0.73525 D23 2.70961 0.00003 0.00829 0.01826 0.02702 2.73663 D24 -1.46848 -0.00008 0.01032 0.01815 0.02937 -1.43911 D25 2.88440 -0.00004 0.01025 0.01819 0.02803 2.91243 D26 -1.39587 0.00004 0.00856 0.01812 0.02650 -1.36937 D27 0.70923 -0.00007 0.01059 0.01801 0.02885 0.73808 D28 -1.39546 0.00005 0.00885 0.01780 0.02649 -1.36897 D29 0.60746 0.00013 0.00716 0.01773 0.02495 0.63242 D30 2.71256 0.00002 0.00919 0.01762 0.02730 2.73986 D31 -2.91323 0.00000 -0.04284 -0.01638 -0.06013 -2.97336 D32 0.22578 -0.00023 -0.04561 -0.01802 -0.06410 0.16168 D33 1.19413 0.00008 -0.04417 -0.01630 -0.06068 1.13345 D34 -1.95005 -0.00015 -0.04695 -0.01794 -0.06464 -2.01469 D35 -0.80308 0.00004 -0.04131 -0.01642 -0.05820 -0.86127 D36 2.33593 -0.00018 -0.04408 -0.01806 -0.06217 2.27377 D37 0.90281 0.00087 0.03391 0.01454 0.04690 0.94971 D38 0.02506 0.00011 0.00984 -0.00093 0.00843 0.03349 D39 -3.13216 0.00018 -0.00972 0.00300 -0.00729 -3.13946 D40 -2.24149 0.00064 0.03111 0.01282 0.04274 -2.19874 D41 -3.11924 -0.00012 0.00704 -0.00265 0.00427 -3.11496 D42 0.00673 -0.00006 -0.01252 0.00128 -0.01145 -0.00472 D43 -0.17381 -0.00005 0.02446 0.00740 0.03201 -0.14180 D44 0.76727 -0.00005 0.00721 0.01186 0.01789 0.78517 D45 -2.35942 -0.00011 0.02586 0.00811 0.03285 -2.32658 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.158522 0.001800 NO RMS Displacement 0.038353 0.001200 NO Predicted change in Energy=-8.183453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504382 -0.417277 0.674352 2 1 0 3.330654 -1.093884 0.574233 3 1 0 2.210115 -0.152213 1.670452 4 6 0 1.847418 0.034249 -0.373309 5 1 0 2.149195 -0.278332 -1.358788 6 6 0 0.669802 0.991103 -0.368022 7 1 0 -0.216001 0.467499 -0.718236 8 1 0 0.877160 1.757434 -1.110230 9 6 0 0.350898 1.705386 0.964235 10 1 0 1.278947 2.028538 1.428668 11 1 0 -0.197919 2.613358 0.728197 12 6 0 -0.470777 0.938343 1.982876 13 1 0 -0.799691 1.536928 2.815512 14 6 0 -0.806444 -0.333515 1.935504 15 1 0 -0.481572 -0.971399 1.139374 16 1 0 -1.395732 -0.789899 2.707425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072635 0.000000 3 H 1.071945 1.828674 0.000000 4 C 1.316462 2.090576 2.084052 0.000000 5 H 2.068604 2.407808 3.032475 1.077008 0.000000 6 C 2.536881 3.509295 2.799127 1.517359 2.186707 7 H 3.181606 4.084991 3.460622 2.136440 2.561391 8 H 3.249916 4.121536 3.627080 2.110407 2.413337 9 C 3.037635 4.106940 2.721415 2.611761 3.544777 10 H 2.837727 3.832634 2.383528 2.747265 3.721410 11 H 4.060798 5.120369 3.786140 3.471098 4.269230 12 C 3.521578 4.534876 2.911031 3.426809 4.417156 13 H 4.395496 5.385560 3.636385 4.408379 5.423641 14 C 3.543880 4.421176 3.033603 3.536785 4.426195 15 H 3.072332 3.855834 2.863266 2.953597 3.693520 16 H 4.413969 5.194385 3.805797 4.548424 5.418699 6 7 8 9 10 6 C 0.000000 7 H 1.086949 0.000000 8 H 1.086799 1.735681 0.000000 9 C 1.544930 2.164359 2.140809 0.000000 10 H 2.162272 3.046458 2.584750 1.086922 0.000000 11 H 2.141576 2.587896 2.295259 1.086889 1.736032 12 C 2.613508 2.753654 3.472052 1.516949 2.134761 13 H 3.548552 3.737880 4.274564 2.186198 2.546714 14 C 3.039760 2.834181 4.059936 2.537700 3.191400 15 H 2.729344 2.364671 3.788588 2.808711 3.490378 16 H 4.110568 3.835097 5.121467 3.509398 4.090564 11 12 13 14 15 11 H 0.000000 12 C 2.110532 0.000000 13 H 2.424400 1.076926 0.000000 14 C 3.242214 1.316260 2.067128 0.000000 15 H 3.619393 2.087756 3.033536 1.070635 0.000000 16 H 4.115125 2.089817 2.404386 1.073037 1.824120 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 -1.681245 -1.026090 -0.536149 2 1 0 -2.515671 -1.694786 -0.620552 3 1 0 -0.820480 -1.243409 -1.136917 4 6 0 -1.689665 -0.009345 0.300051 5 1 0 -2.558685 0.160965 0.913030 6 6 0 -0.581772 1.005439 0.512571 7 1 0 -0.176659 0.885814 1.514085 8 1 0 -1.041615 1.989939 0.491662 9 6 0 0.574489 1.008194 -0.512056 10 1 0 0.166593 0.893290 -1.512964 11 1 0 1.034419 1.992661 -0.487261 12 6 0 1.682398 -0.008104 -0.310040 13 1 0 2.534999 0.145485 -0.949768 14 6 0 1.693953 -1.009562 0.544061 15 1 0 0.858800 -1.214002 1.182014 16 1 0 2.529349 -1.679145 0.616042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4071482 2.5266581 2.0903090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8569054162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687108318 A.U. after 11 cycles Convg = 0.2363D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004355890 0.000753865 -0.000032826 2 1 0.000553565 0.000306862 -0.000100913 3 1 0.002242850 -0.000109079 0.001359634 4 6 -0.000491728 -0.000023880 0.000358843 5 1 0.000241622 -0.000329499 0.000153739 6 6 -0.000012178 -0.000021014 0.000178709 7 1 -0.000002157 0.000153591 0.000066186 8 1 0.000204145 0.000038720 -0.000068681 9 6 0.000102132 -0.000156669 -0.000120060 10 1 -0.000057962 0.000036797 -0.000143325 11 1 -0.000289676 0.000039652 0.000083025 12 6 0.000912494 -0.000353845 -0.000452887 13 1 -0.000038206 -0.000218410 0.000262996 14 6 0.002143061 0.001317941 -0.000445628 15 1 -0.000649813 -0.001779062 -0.001053748 16 1 -0.000502259 0.000344029 -0.000045065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004355890 RMS 0.000919260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001574590 RMS 0.000461968 Search for a local minimum. Step number 14 out of a maximum of 100 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 13 14 DE= -3.61D-04 DEPred=-8.18D-05 R= 4.41D+00 SS= 1.41D+00 RLast= 4.36D-01 DXNew= 3.0375D+00 1.3087D+00 Trust test= 4.41D+00 RLast= 4.36D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00086 0.00452 0.00885 0.01121 0.01622 Eigenvalues --- 0.01672 0.02873 0.03140 0.03399 0.04354 Eigenvalues --- 0.04803 0.04904 0.05268 0.05686 0.08539 Eigenvalues --- 0.09548 0.09954 0.10027 0.10915 0.12478 Eigenvalues --- 0.12597 0.15194 0.16022 0.16217 0.19754 Eigenvalues --- 0.20508 0.25944 0.26395 0.27665 0.28023 Eigenvalues --- 0.34084 0.37213 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37270 0.37376 0.37499 0.48933 Eigenvalues --- 0.51115 0.58576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.17291898D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.686574607195 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.72900 0.00000 0.00000 0.00396 0.26704 Point # 5 is marked for removal RFO step: Lambda=-4.92440544D-04 EMin= 8.56721629D-04 Iteration 1 RMS(Cart)= 0.02841151 RMS(Int)= 0.00096404 Iteration 2 RMS(Cart)= 0.00055052 RMS(Int)= 0.00084892 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00084892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02699 0.00024 0.00094 0.00045 0.00140 2.02838 R2 2.02568 -0.00026 0.00031 0.00066 0.00052 2.02620 R3 2.48775 -0.00054 -0.00032 -0.00027 -0.00136 2.48639 R4 5.80587 -0.00089 -0.13671 0.13636 0.00019 5.80605 R5 5.73268 -0.00036 -0.14749 0.15805 0.01046 5.74314 R6 2.03525 0.00002 -0.00010 0.00013 0.00002 2.03527 R7 2.86739 -0.00048 -0.00127 -0.00164 -0.00289 2.86450 R8 2.05403 -0.00009 -0.00012 0.00001 -0.00011 2.05393 R9 2.05375 0.00011 0.00005 0.00120 0.00125 2.05500 R10 2.91949 -0.00050 -0.00116 -0.00649 -0.00667 2.91282 R11 2.05398 -0.00010 -0.00012 0.00001 -0.00011 2.05388 R12 2.05392 0.00016 0.00028 0.00107 0.00135 2.05527 R13 2.86662 -0.00047 -0.00156 -0.00149 -0.00316 2.86346 R14 2.03510 0.00009 0.00020 0.00006 0.00026 2.03535 R15 2.48737 -0.00042 -0.00012 -0.00029 -0.00134 2.48603 R16 2.02321 0.00061 0.00275 0.00343 0.00620 2.02941 R17 2.02775 0.00010 0.00046 0.00004 0.00050 2.02825 A1 2.04225 -0.00074 -0.00253 -0.00332 -0.00731 2.03494 A2 2.12526 -0.00031 -0.00509 -0.00329 -0.00693 2.11833 A3 2.27709 -0.00015 0.01070 -0.02340 -0.01165 2.26544 A4 2.11496 0.00107 0.00777 0.00650 0.01433 2.12928 A5 1.19947 0.00157 -0.03975 0.08875 0.04976 1.24923 A6 1.26328 -0.00033 0.03615 -0.06383 -0.02832 1.23496 A7 1.91706 -0.00151 0.03140 -0.07735 -0.04490 1.87216 A8 2.08152 -0.00044 -0.00361 -0.00162 -0.00496 2.07656 A9 2.21532 0.00003 0.00008 0.00246 0.00196 2.21728 A10 1.98632 0.00041 0.00349 -0.00090 0.00284 1.98916 A11 1.90454 0.00033 0.00289 -0.00047 0.00221 1.90675 A12 1.86941 0.00009 0.00008 -0.00014 -0.00054 1.86887 A13 2.04290 -0.00068 -0.00440 -0.00191 -0.00518 2.03772 A14 1.84951 -0.00005 0.00155 -0.00063 0.00106 1.85057 A15 1.90958 0.00010 -0.00093 0.00096 0.00000 1.90959 A16 1.87790 0.00026 0.00133 0.00229 0.00300 1.88089 A17 1.90676 0.00008 -0.00092 0.00156 0.00070 1.90746 A18 1.87883 0.00029 0.00160 0.00247 0.00352 1.88235 A19 2.04552 -0.00056 -0.00278 -0.00384 -0.00577 2.03975 A20 1.84997 -0.00004 0.00148 -0.00058 0.00100 1.85097 A21 1.90275 0.00029 0.00241 -0.00009 0.00220 1.90495 A22 1.86997 -0.00001 -0.00142 0.00076 -0.00106 1.86891 A23 1.98620 0.00020 0.00145 0.00039 0.00236 1.98856 A24 2.21750 0.00020 0.00219 -0.00047 0.00060 2.21809 A25 2.07947 -0.00040 -0.00371 0.00003 -0.00313 2.07634 A26 1.25751 -0.00051 0.03360 -0.06074 -0.02770 1.22981 A27 1.23333 0.00132 -0.03486 0.07890 0.04491 1.27824 A28 2.25798 -0.00010 0.00577 -0.02416 -0.01842 2.23956 A29 2.12361 0.00065 0.00559 0.00257 0.00735 2.13096 A30 2.12366 -0.00024 -0.00512 -0.00171 -0.00592 2.11774 A31 2.03551 -0.00041 -0.00039 -0.00109 -0.00155 2.03396 A32 1.87549 -0.00147 0.02270 -0.06380 -0.03985 1.83564 D1 -2.33901 -0.00056 -0.02649 0.03177 0.00818 -2.33082 D2 0.76258 0.00007 -0.02112 0.02866 0.01059 0.77317 D3 -0.14547 -0.00009 -0.02468 0.03663 0.01372 -0.13175 D4 -0.00603 0.00024 0.00733 -0.00352 0.00451 -0.00152 D5 -3.13962 0.00043 0.01094 0.00618 0.01834 -3.12128 D6 -3.10569 -0.00041 0.00166 -0.00028 0.00196 -3.10373 D7 0.04390 -0.00022 0.00527 0.00942 0.01580 0.05970 D8 -2.22570 0.00061 -0.02574 0.05852 0.03312 -2.19258 D9 0.92389 0.00080 -0.02213 0.06822 0.04696 0.97085 D10 2.30136 0.00041 0.01601 -0.02871 -0.01058 2.29078 D11 0.41698 0.00015 0.05411 -0.09582 -0.04030 0.37668 D12 -1.93847 -0.00027 0.04352 -0.08569 -0.04211 -1.98058 D13 -1.92094 -0.00009 0.05152 -0.08939 -0.03764 -1.95858 D14 0.42331 0.00014 0.05770 -0.09974 -0.04173 0.38159 D15 2.32667 0.00061 0.02983 -0.04010 -0.00956 2.31711 D16 -1.98080 -0.00001 0.03960 -0.08933 -0.04997 -2.03077 D17 2.30761 -0.00016 0.03629 -0.08829 -0.05202 2.25558 D18 0.19893 -0.00012 0.03739 -0.08991 -0.05208 0.14684 D19 1.16842 0.00017 0.04311 -0.08008 -0.03669 1.13173 D20 -0.82636 0.00002 0.03981 -0.07904 -0.03874 -0.86511 D21 -2.93504 0.00006 0.04091 -0.08066 -0.03881 -2.97385 D22 0.73525 -0.00005 0.00313 0.04773 0.05063 0.78587 D23 2.73663 0.00009 0.00525 0.04915 0.05404 2.79067 D24 -1.43911 -0.00008 0.00278 0.04950 0.05150 -1.38761 D25 2.91243 -0.00004 0.00287 0.04642 0.04961 2.96205 D26 -1.36937 0.00010 0.00499 0.04784 0.05302 -1.31635 D27 0.73808 -0.00007 0.00251 0.04819 0.05049 0.78857 D28 -1.36897 0.00009 0.00493 0.04739 0.05247 -1.31650 D29 0.63242 0.00023 0.00705 0.04881 0.05588 0.68829 D30 2.73986 0.00006 0.00457 0.04916 0.05334 2.79321 D31 -2.97336 0.00005 0.02797 -0.07192 -0.04302 -3.01638 D32 0.16168 -0.00015 0.02261 -0.08076 -0.05767 0.10401 D33 1.13345 0.00013 0.02931 -0.07099 -0.04139 1.09206 D34 -2.01469 -0.00007 0.02395 -0.07983 -0.05605 -2.07074 D35 -0.86127 0.00005 0.02712 -0.07066 -0.04310 -0.90437 D36 2.27377 -0.00016 0.02176 -0.07949 -0.05776 2.21601 D37 0.94971 0.00078 -0.01258 0.06306 0.05196 1.00167 D38 0.03349 -0.00006 0.00844 0.01175 0.02076 0.05425 D39 -3.13946 0.00039 0.01257 0.00257 0.01613 -3.12332 D40 -2.19874 0.00057 -0.01812 0.05381 0.03667 -2.16208 D41 -3.11496 -0.00027 0.00289 0.00249 0.00547 -3.10950 D42 -0.00472 0.00018 0.00702 -0.00669 0.00084 -0.00388 D43 -0.14180 -0.00006 -0.02160 0.03379 0.01286 -0.12894 D44 0.78517 -0.00004 -0.01336 0.02316 0.01172 0.79689 D45 -2.32658 -0.00047 -0.01725 0.03191 0.01623 -2.31035 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.102980 0.001800 NO RMS Displacement 0.028586 0.001200 NO Predicted change in Energy=-1.230102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.492588 -0.405119 0.693283 2 1 0 3.313732 -1.089333 0.594777 3 1 0 2.224766 -0.117161 1.690782 4 6 0 1.825570 0.020274 -0.358052 5 1 0 2.114915 -0.327610 -1.335411 6 6 0 0.668212 0.999103 -0.370468 7 1 0 -0.223516 0.495013 -0.733848 8 1 0 0.903430 1.762439 -1.108412 9 6 0 0.348173 1.712051 0.958138 10 1 0 1.273117 2.059106 1.411246 11 1 0 -0.227189 2.605557 0.726865 12 6 0 -0.443323 0.926102 1.983754 13 1 0 -0.745197 1.505247 2.840216 14 6 0 -0.798150 -0.338701 1.912758 15 1 0 -0.500451 -0.969887 1.096501 16 1 0 -1.376243 -0.800760 2.690116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073374 0.000000 3 H 1.072218 1.825430 0.000000 4 C 1.315742 2.086561 2.091881 0.000000 5 H 2.065004 2.396457 3.035489 1.077020 0.000000 6 C 2.536090 3.506001 2.813833 1.515829 2.187289 7 H 3.197524 4.097258 3.499668 2.136669 2.550852 8 H 3.235712 4.104024 3.621368 2.109152 2.426423 9 C 3.025073 4.095647 2.721100 2.603300 3.541463 10 H 2.841651 3.839714 2.391634 2.755442 3.734858 11 H 4.057398 5.119354 3.788722 3.474846 4.282744 12 C 3.472324 4.484050 2.879745 3.384149 4.374155 13 H 4.329211 5.314956 3.574086 4.363819 5.382887 14 C 3.510055 4.382705 3.039140 3.488460 4.363104 15 H 3.072430 3.848894 2.916696 2.916594 3.628616 16 H 4.371696 5.144861 3.799111 4.496336 5.349479 6 7 8 9 10 6 C 0.000000 7 H 1.086891 0.000000 8 H 1.087460 1.736858 0.000000 9 C 1.541400 2.161210 2.140438 0.000000 10 H 2.159635 3.047578 2.563856 1.086866 0.000000 11 H 2.141629 2.566728 2.314603 1.087604 1.737212 12 C 2.604459 2.760347 3.474866 1.515279 2.134861 13 H 3.544348 3.750555 4.286698 2.186423 2.534227 14 C 3.025403 2.833691 4.054334 2.535930 3.207981 15 H 2.719319 2.360679 3.781286 2.816398 3.524118 16 H 4.097131 3.838142 5.118174 3.505364 4.102859 11 12 13 14 15 11 H 0.000000 12 C 2.108804 0.000000 13 H 2.438293 1.077063 0.000000 14 C 3.225057 1.315549 2.064734 0.000000 15 H 3.604872 2.094100 3.037554 1.073916 0.000000 16 H 4.096056 2.085986 2.395499 1.073301 1.826260 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 -1.659540 -1.021885 -0.547209 2 1 0 -2.490760 -1.696470 -0.625559 3 1 0 -0.814749 -1.226168 -1.175100 4 6 0 -1.666424 -0.022988 0.309141 5 1 0 -2.527303 0.116607 0.941101 6 6 0 -0.580336 1.015228 0.509789 7 1 0 -0.175156 0.920463 1.513871 8 1 0 -1.059630 1.990563 0.470192 9 6 0 0.574854 1.017042 -0.510724 10 1 0 0.167416 0.927933 -1.514382 11 1 0 1.056692 1.991112 -0.467127 12 6 0 1.658716 -0.024575 -0.320068 13 1 0 2.500612 0.094762 -0.981153 14 6 0 1.671950 -1.004166 0.557938 15 1 0 0.847440 -1.187023 1.221295 16 1 0 2.500120 -1.683718 0.623659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3534773 2.5718767 2.1252090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3907345105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687462862 A.U. after 11 cycles Convg = 0.2148D-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 -0.002014832 -0.000784666 0.000794469 2 1 0.000094509 0.000115466 0.000028210 3 1 0.001456122 0.000626206 0.000286721 4 6 -0.000014588 0.000661341 -0.000072071 5 1 -0.000013692 -0.000054384 -0.000037009 6 6 -0.000110653 -0.000204326 -0.000457387 7 1 0.000033271 0.000109787 -0.000021615 8 1 -0.000052688 -0.000074747 0.000140865 9 6 0.000198263 0.000329642 0.000426953 10 1 -0.000048278 0.000013092 -0.000112328 11 1 0.000078473 -0.000125399 -0.000053450 12 6 -0.000118006 0.000432143 -0.000481376 13 1 0.000023716 -0.000012299 0.000070025 14 6 0.002239895 -0.001349042 -0.001042041 15 1 -0.001505433 0.000374488 0.000678374 16 1 -0.000246080 -0.000057302 -0.000148340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239895 RMS 0.000651282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001512611 RMS 0.000297766 Search for a local minimum. Step number 15 out of a maximum of 100 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 14 15 DE= -3.55D-04 DEPred=-1.23D-04 R= 2.88D+00 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 3.0375D+00 8.4560D-01 Trust test= 2.88D+00 RLast= 2.82D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00085 0.00340 0.00922 0.01148 0.01621 Eigenvalues --- 0.01680 0.02782 0.03200 0.03464 0.04196 Eigenvalues --- 0.04841 0.04914 0.05092 0.05296 0.06543 Eigenvalues --- 0.08657 0.09908 0.09991 0.10287 0.11510 Eigenvalues --- 0.12567 0.14984 0.16006 0.16044 0.20060 Eigenvalues --- 0.20254 0.26027 0.26394 0.27603 0.28031 Eigenvalues --- 0.34078 0.37183 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37266 0.37376 0.37492 0.50119 Eigenvalues --- 0.51076 0.58544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.49895534D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.57700 -2.50021 2.76000 -1.36796 -0.46883 Iteration 1 RMS(Cart)= 0.04802605 RMS(Int)= 0.00289316 Iteration 2 RMS(Cart)= 0.00204233 RMS(Int)= 0.00236861 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00236861 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00236861 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02838 0.00000 0.00073 0.00004 0.00076 2.02915 R2 2.02620 -0.00039 -0.00017 0.00094 0.00204 2.02824 R3 2.48639 0.00036 -0.00184 0.00273 0.00255 2.48895 R4 5.80605 -0.00014 0.09127 -0.00144 0.08890 5.89495 R5 5.74314 -0.00013 0.10924 0.00112 0.11060 5.85374 R6 2.03527 0.00005 -0.00002 0.00020 0.00019 2.03546 R7 2.86450 -0.00029 -0.00261 0.00098 -0.00191 2.86259 R8 2.05393 -0.00007 0.00029 -0.00054 -0.00025 2.05367 R9 2.05500 -0.00016 0.00116 -0.00030 0.00087 2.05587 R10 2.91282 -0.00004 -0.00510 -0.00062 -0.00796 2.90486 R11 2.05388 -0.00008 0.00024 -0.00044 -0.00020 2.05368 R12 2.05527 -0.00013 0.00112 -0.00040 0.00072 2.05599 R13 2.86346 -0.00011 -0.00305 0.00260 -0.00058 2.86288 R14 2.03535 0.00004 -0.00001 0.00007 0.00006 2.03541 R15 2.48603 0.00054 -0.00199 0.00314 0.00300 2.48903 R16 2.02941 -0.00151 0.00469 -0.00487 0.00007 2.02947 R17 2.02825 0.00005 0.00008 0.00032 0.00040 2.02865 A1 2.03494 -0.00036 -0.00700 0.00245 -0.00025 2.03469 A2 2.11833 -0.00014 -0.00172 -0.00108 -0.00671 2.11163 A3 2.26544 -0.00010 -0.02084 -0.00540 -0.02990 2.23554 A4 2.12928 0.00051 0.00889 -0.00086 0.00733 2.13661 A5 1.24923 0.00078 0.08087 0.01767 0.09659 1.34582 A6 1.23496 -0.00005 -0.05495 -0.00332 -0.05864 1.17632 A7 1.87216 -0.00097 -0.06804 -0.01589 -0.08681 1.78535 A8 2.07656 -0.00007 -0.00138 -0.00054 -0.00161 2.07496 A9 2.21728 0.00013 0.00058 0.00191 0.00183 2.21911 A10 1.98916 -0.00006 0.00059 -0.00134 -0.00032 1.98883 A11 1.90675 0.00012 -0.00005 0.00052 0.00121 1.90796 A12 1.86887 0.00020 -0.00118 0.00272 0.00391 1.87278 A13 2.03772 -0.00041 -0.00145 -0.00199 -0.00840 2.02932 A14 1.85057 -0.00007 0.00068 -0.00160 -0.00154 1.84903 A15 1.90959 0.00013 0.00147 -0.00085 0.00149 1.91108 A16 1.88089 0.00004 0.00071 0.00127 0.00394 1.88483 A17 1.90746 0.00016 0.00211 -0.00227 0.00032 1.90778 A18 1.88235 -0.00003 0.00168 -0.00039 0.00318 1.88553 A19 2.03975 -0.00043 -0.00380 -0.00017 -0.00814 2.03161 A20 1.85097 -0.00004 0.00057 -0.00111 -0.00106 1.84992 A21 1.90495 0.00015 -0.00023 0.00109 0.00135 1.90630 A22 1.86891 0.00023 0.00004 0.00283 0.00501 1.87392 A23 1.98856 -0.00005 0.00170 -0.00067 0.00086 1.98942 A24 2.21809 0.00014 -0.00299 0.00254 0.00004 2.21813 A25 2.07634 -0.00009 0.00110 -0.00173 -0.00090 2.07545 A26 1.22981 -0.00018 -0.05200 -0.00513 -0.05748 1.17233 A27 1.27824 0.00081 0.07243 0.01667 0.08676 1.36500 A28 2.23956 -0.00009 -0.02579 -0.00296 -0.02972 2.20984 A29 2.13096 0.00042 0.00312 0.00074 0.00479 2.13575 A30 2.11774 -0.00004 -0.00102 0.00008 -0.00417 2.11357 A31 2.03396 -0.00036 -0.00216 -0.00045 -0.00051 2.03345 A32 1.83564 -0.00060 -0.05666 -0.01228 -0.07282 1.76282 D1 -2.33082 -0.00008 0.03214 0.00841 0.03306 -2.29776 D2 0.77317 0.00040 0.03038 0.02340 0.04648 0.81965 D3 -0.13175 0.00012 0.03355 0.00890 0.03967 -0.09208 D4 -0.00152 0.00015 0.00031 0.00528 0.00465 0.00313 D5 -3.12128 0.00013 0.00925 0.00314 0.00992 -3.11136 D6 -3.10373 -0.00035 0.00216 -0.01050 -0.00951 -3.11324 D7 0.05970 -0.00037 0.01111 -0.01264 -0.00424 0.05546 D8 -2.19258 0.00029 0.05545 0.01327 0.06702 -2.12556 D9 0.97085 0.00027 0.06440 0.01114 0.07229 1.04313 D10 2.29078 0.00011 -0.02266 -0.00788 -0.03716 2.25362 D11 0.37668 -0.00002 -0.08248 -0.02490 -0.10954 0.26714 D12 -1.98058 -0.00010 -0.07644 -0.01184 -0.08592 -2.06650 D13 -1.95858 -0.00011 -0.07764 -0.01752 -0.09255 -2.05112 D14 0.38159 -0.00007 -0.08727 -0.02574 -0.11239 0.26919 D15 2.31711 0.00006 -0.03313 -0.01407 -0.05146 2.26565 D16 -2.03077 0.00007 -0.07894 -0.01164 -0.08943 -2.12019 D17 2.25558 -0.00002 -0.07906 -0.01145 -0.09027 2.16531 D18 0.14684 0.00004 -0.07808 -0.01389 -0.09285 0.05400 D19 1.13173 0.00004 -0.07033 -0.01369 -0.08436 1.04737 D20 -0.86511 -0.00005 -0.07045 -0.01350 -0.08521 -0.95032 D21 -2.97385 0.00001 -0.06947 -0.01594 -0.08778 -3.06163 D22 0.78587 0.00007 0.04726 0.01545 0.06367 0.84954 D23 2.79067 0.00008 0.04993 0.01275 0.06430 2.85496 D24 -1.38761 0.00006 0.04871 0.01604 0.06782 -1.31979 D25 2.96205 0.00003 0.04731 0.01389 0.06009 3.02213 D26 -1.31635 0.00004 0.04998 0.01119 0.06071 -1.25563 D27 0.78857 0.00003 0.04876 0.01448 0.06423 0.85280 D28 -1.31650 0.00005 0.04925 0.01225 0.06116 -1.25533 D29 0.68829 0.00006 0.05192 0.00955 0.06179 0.75009 D30 2.79321 0.00004 0.05070 0.01284 0.06531 2.85852 D31 -3.01638 0.00012 -0.06365 -0.01092 -0.07717 -3.09355 D32 0.10401 0.00014 -0.07307 -0.00324 -0.07747 0.02654 D33 1.09206 0.00011 -0.06341 -0.00863 -0.07252 1.01954 D34 -2.07074 0.00013 -0.07282 -0.00096 -0.07281 -2.14355 D35 -0.90437 -0.00003 -0.06399 -0.00934 -0.07457 -0.97894 D36 2.21601 -0.00001 -0.07340 -0.00167 -0.07486 2.14115 D37 1.00167 0.00035 0.06275 0.00467 0.06288 1.06455 D38 0.05425 -0.00030 0.01317 -0.01402 -0.00264 0.05161 D39 -3.12332 0.00016 0.00486 -0.00133 0.00117 -3.12215 D40 -2.16208 0.00038 0.05292 0.01270 0.06260 -2.09948 D41 -3.10950 -0.00027 0.00334 -0.00599 -0.00293 -3.11242 D42 -0.00388 0.00018 -0.00497 0.00670 0.00089 -0.00300 D43 -0.12894 0.00003 0.02977 0.00802 0.03773 -0.09121 D44 0.79689 0.00023 0.02558 0.01679 0.03718 0.83407 D45 -2.31035 -0.00021 0.03364 0.00467 0.03361 -2.27675 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.183403 0.001800 NO RMS Displacement 0.048821 0.001200 NO Predicted change in Energy=-1.973988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490512 -0.378780 0.719870 2 1 0 3.292497 -1.087000 0.629079 3 1 0 2.276189 -0.020108 1.708500 4 6 0 1.796876 -0.001017 -0.334123 5 1 0 2.044317 -0.417125 -1.296315 6 6 0 0.668886 1.009339 -0.372715 7 1 0 -0.228202 0.532094 -0.758090 8 1 0 0.940045 1.769311 -1.102429 9 6 0 0.344314 1.717713 0.952350 10 1 0 1.264196 2.089577 1.395731 11 1 0 -0.256060 2.596429 0.726254 12 6 0 -0.413160 0.905353 1.982613 13 1 0 -0.660718 1.453135 2.876359 14 6 0 -0.799286 -0.349503 1.877288 15 1 0 -0.560290 -0.954842 1.022994 16 1 0 -1.349683 -0.828253 2.664877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073778 0.000000 3 H 1.073298 1.826552 0.000000 4 C 1.317094 2.084226 2.098192 0.000000 5 H 2.065324 2.390362 3.039786 1.077120 0.000000 6 C 2.537507 3.504507 2.823941 1.514818 2.186240 7 H 3.225750 4.115948 3.558225 2.136562 2.520921 8 H 3.215435 4.085421 3.590073 2.111520 2.457135 9 C 3.009235 4.081998 2.706275 2.592100 3.536104 10 H 2.837856 3.846090 2.360662 2.765272 3.760220 11 H 4.049144 5.115599 3.771386 3.476445 4.296978 12 C 3.416845 4.419663 2.857309 3.327617 4.305753 13 H 4.235164 5.208692 3.487086 4.296688 5.312843 14 C 3.487584 4.341039 3.097666 3.428095 4.261737 15 H 3.119475 3.875127 3.064190 2.882322 3.528783 16 H 4.328068 5.075555 3.835975 4.424834 5.232524 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.087919 1.736109 0.000000 9 C 1.537185 2.158488 2.140018 0.000000 10 H 2.156087 3.048270 2.539380 1.086762 0.000000 11 H 2.140587 2.542741 2.336423 1.087984 1.736743 12 C 2.594072 2.772181 3.477798 1.514971 2.135495 13 H 3.538543 3.774203 4.300368 2.186756 2.510500 14 C 3.010730 2.837001 4.048872 2.537068 3.230938 15 H 2.704974 2.343827 3.766887 2.822383 3.568776 16 H 4.083912 3.850321 5.116913 3.504899 4.117867 11 12 13 14 15 11 H 0.000000 12 C 2.112547 0.000000 13 H 2.468566 1.077094 0.000000 14 C 3.209126 1.317137 2.065635 0.000000 15 H 3.576609 2.098294 3.040296 1.073952 0.000000 16 H 4.084448 2.085174 2.392515 1.073515 1.826183 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 -1.641981 -1.010313 -0.567411 2 1 0 -2.458489 -1.705448 -0.623097 3 1 0 -0.836034 -1.159659 -1.260314 4 6 0 -1.632349 -0.046023 0.329689 5 1 0 -2.459543 0.035638 1.014720 6 6 0 -0.577588 1.026434 0.508541 7 1 0 -0.170549 0.966164 1.514388 8 1 0 -1.081071 1.988878 0.447110 9 6 0 0.572628 1.026313 -0.511234 10 1 0 0.162335 0.964202 -1.515651 11 1 0 1.075480 1.989290 -0.451867 12 6 0 1.627943 -0.046461 -0.336290 13 1 0 2.438947 0.017914 -1.042165 14 6 0 1.652433 -0.995151 0.577076 15 1 0 0.860880 -1.126616 1.290892 16 1 0 2.461529 -1.699154 0.623758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2767762 2.6190065 2.1710341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9112072130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687670853 A.U. after 11 cycles Convg = 0.3019D-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 -0.001544596 0.000376690 -0.000776963 2 1 -0.000180817 0.000050782 0.000527444 3 1 0.000946894 -0.000185151 -0.001005982 4 6 0.001079413 0.000020691 0.000604358 5 1 0.000132497 -0.000055430 0.000027653 6 6 0.000103831 -0.000436438 -0.000748727 7 1 0.000105317 -0.000140256 0.000142087 8 1 0.000102672 -0.000157802 0.000178504 9 6 -0.000268084 0.000566373 0.000770088 10 1 -0.000127961 -0.000148828 0.000119149 11 1 -0.000031172 -0.000228681 0.000132606 12 6 -0.000757331 -0.001090327 -0.000235278 13 1 -0.000182232 -0.000026319 0.000002267 14 6 0.001925009 0.000925672 -0.000584654 15 1 -0.001059717 0.000698575 0.001185866 16 1 -0.000243723 -0.000169552 -0.000338416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925009 RMS 0.000627581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001545690 RMS 0.000343441 Search for a local minimum. Step number 16 out of a maximum of 100 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 15 16 DE= -2.08D-04 DEPred=-1.97D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 3.0375D+00 1.4897D+00 Trust test= 1.05D+00 RLast= 4.97D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00093 0.00363 0.00971 0.01089 0.01634 Eigenvalues --- 0.01682 0.02926 0.03288 0.03587 0.03888 Eigenvalues --- 0.04834 0.04938 0.05038 0.05354 0.06540 Eigenvalues --- 0.08813 0.09839 0.09943 0.10296 0.11532 Eigenvalues --- 0.12514 0.14741 0.16011 0.16044 0.19973 Eigenvalues --- 0.20622 0.25959 0.26402 0.27505 0.28245 Eigenvalues --- 0.34166 0.37186 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37265 0.37376 0.37478 0.48663 Eigenvalues --- 0.51121 0.59480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.02177844D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91570 0.68127 -1.80429 3.07399 -1.86667 Iteration 1 RMS(Cart)= 0.00318760 RMS(Int)= 0.00069134 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00069131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02915 -0.00021 -0.00005 -0.00048 -0.00053 2.02862 R2 2.02824 -0.00095 -0.00076 -0.00116 -0.00156 2.02668 R3 2.48895 -0.00136 -0.00022 -0.00223 -0.00182 2.48713 R4 5.89495 0.00011 -0.00907 0.01781 0.00833 5.90329 R5 5.85374 0.00017 -0.01126 0.02007 0.00875 5.86249 R6 2.03546 0.00003 -0.00008 0.00012 0.00003 2.03549 R7 2.86259 -0.00009 -0.00030 0.00068 0.00038 2.86297 R8 2.05367 -0.00008 0.00055 -0.00083 -0.00028 2.05339 R9 2.05587 -0.00020 -0.00049 0.00004 -0.00045 2.05542 R10 2.90486 0.00089 0.00215 0.00228 0.00369 2.90855 R11 2.05368 -0.00011 0.00042 -0.00073 -0.00031 2.05337 R12 2.05599 -0.00020 -0.00034 -0.00018 -0.00052 2.05547 R13 2.86288 -0.00033 -0.00094 0.00071 -0.00009 2.86279 R14 2.03541 0.00003 -0.00013 0.00014 0.00001 2.03542 R15 2.48903 -0.00155 -0.00017 -0.00267 -0.00206 2.48697 R16 2.02947 -0.00137 -0.00035 -0.00241 -0.00262 2.02685 R17 2.02865 -0.00005 -0.00002 -0.00007 -0.00010 2.02855 A1 2.03469 -0.00044 -0.00168 -0.00140 -0.00195 2.03274 A2 2.11163 0.00009 0.00278 0.00054 0.00196 2.11359 A3 2.23554 0.00007 0.00242 -0.00214 -0.00025 2.23529 A4 2.13661 0.00035 -0.00092 0.00097 0.00009 2.13670 A5 1.34582 0.00002 -0.00679 0.00851 0.00116 1.34698 A6 1.17632 0.00024 0.00542 -0.00271 0.00312 1.17945 A7 1.78535 -0.00010 0.00771 -0.00800 -0.00119 1.78416 A8 2.07496 -0.00011 0.00130 -0.00147 -0.00048 2.07448 A9 2.21911 -0.00007 -0.00126 0.00028 -0.00023 2.21889 A10 1.98883 0.00018 -0.00010 0.00118 0.00080 1.98964 A11 1.90796 -0.00014 0.00032 -0.00264 -0.00223 1.90573 A12 1.87278 -0.00011 -0.00147 0.00105 -0.00003 1.87275 A13 2.02932 0.00019 0.00120 0.00162 0.00204 2.03136 A14 1.84903 0.00012 0.00052 0.00053 0.00095 1.84998 A15 1.91108 -0.00013 0.00181 -0.00289 -0.00105 1.91002 A16 1.88483 0.00008 -0.00253 0.00245 0.00034 1.88517 A17 1.90778 0.00007 0.00177 -0.00177 -0.00004 1.90775 A18 1.88553 0.00019 -0.00147 0.00159 0.00049 1.88602 A19 2.03161 -0.00014 0.00033 0.00137 0.00112 2.03274 A20 1.84992 0.00003 0.00047 0.00027 0.00067 1.85058 A21 1.90630 -0.00008 -0.00042 -0.00151 -0.00190 1.90440 A22 1.87392 -0.00006 -0.00072 0.00006 -0.00033 1.87359 A23 1.98942 0.00008 -0.00021 0.00121 0.00050 1.98992 A24 2.21813 0.00007 -0.00170 0.00088 0.00031 2.21844 A25 2.07545 -0.00014 0.00186 -0.00212 -0.00079 2.07466 A26 1.17233 0.00035 0.00568 -0.00304 0.00299 1.17532 A27 1.36500 0.00003 -0.00591 0.00758 0.00106 1.36606 A28 2.20984 0.00023 0.00150 0.00287 0.00468 2.21452 A29 2.13575 0.00049 -0.00072 0.00155 0.00148 2.13722 A30 2.11357 -0.00009 0.00200 -0.00015 0.00094 2.11451 A31 2.03345 -0.00039 -0.00113 -0.00117 -0.00220 2.03125 A32 1.76282 0.00004 0.00674 -0.00637 -0.00068 1.76214 D1 -2.29776 -0.00004 0.00087 0.00220 0.00074 -2.29702 D2 0.81965 0.00009 0.00156 0.00727 0.00631 0.82596 D3 -0.09208 0.00000 -0.00145 0.00354 0.00082 -0.09125 D4 0.00313 -0.00008 0.00182 -0.00029 0.00096 0.00408 D5 -3.11136 -0.00024 -0.00340 0.00022 -0.00421 -3.11557 D6 -3.11324 -0.00022 0.00114 -0.00556 -0.00481 -3.11805 D7 0.05546 -0.00038 -0.00409 -0.00505 -0.00998 0.04548 D8 -2.12556 -0.00026 -0.00309 0.00349 0.00006 -2.12551 D9 1.04313 -0.00042 -0.00832 0.00400 -0.00510 1.03803 D10 2.25362 -0.00036 0.00332 -0.00464 -0.00328 2.25035 D11 0.26714 0.00019 0.00819 -0.00908 -0.00165 0.26550 D12 -2.06650 -0.00008 0.00700 -0.00551 0.00137 -2.06513 D13 -2.05112 -0.00019 0.00698 -0.00752 -0.00076 -2.05188 D14 0.26919 0.00018 0.00754 -0.00931 -0.00170 0.26749 D15 2.26565 -0.00027 0.00258 -0.00500 -0.00318 2.26247 D16 -2.12019 0.00003 0.00976 -0.00440 0.00561 -2.11458 D17 2.16531 0.00002 0.00978 -0.00425 0.00564 2.17094 D18 0.05400 -0.00012 0.01343 -0.00929 0.00387 0.05787 D19 1.04737 -0.00012 0.00479 -0.00388 0.00068 1.04805 D20 -0.95032 -0.00012 0.00482 -0.00373 0.00070 -0.94962 D21 -3.06163 -0.00027 0.00847 -0.00877 -0.00106 -3.06269 D22 0.84954 -0.00004 -0.00999 0.00545 -0.00430 0.84524 D23 2.85496 0.00014 -0.00930 0.00570 -0.00327 2.85170 D24 -1.31979 0.00011 -0.01119 0.00793 -0.00256 -1.32235 D25 3.02213 -0.00020 -0.00708 0.00068 -0.00664 3.01550 D26 -1.25563 -0.00002 -0.00640 0.00093 -0.00560 -1.26124 D27 0.85280 -0.00005 -0.00828 0.00317 -0.00489 0.84791 D28 -1.25533 -0.00009 -0.00690 0.00112 -0.00589 -1.26122 D29 0.75009 0.00009 -0.00621 0.00137 -0.00485 0.74523 D30 2.85852 0.00006 -0.00810 0.00361 -0.00414 2.85437 D31 -3.09355 -0.00017 0.00884 -0.00483 0.00331 -3.09025 D32 0.02654 -0.00011 0.01145 -0.00655 0.00462 0.03116 D33 1.01954 -0.00009 0.00653 -0.00221 0.00409 1.02364 D34 -2.14355 -0.00004 0.00913 -0.00393 0.00541 -2.13814 D35 -0.97894 -0.00006 0.00657 -0.00180 0.00444 -0.97451 D36 2.14115 0.00000 0.00917 -0.00352 0.00575 2.14690 D37 1.06455 -0.00041 -0.00686 0.00208 -0.00594 1.05862 D38 0.05161 -0.00037 -0.00410 -0.00470 -0.00922 0.04239 D39 -3.12215 0.00004 -0.00243 0.00410 0.00079 -3.12136 D40 -2.09948 -0.00035 -0.00413 0.00032 -0.00455 -2.10403 D41 -3.11242 -0.00031 -0.00138 -0.00645 -0.00783 -3.12025 D42 -0.00300 0.00009 0.00030 0.00234 0.00218 -0.00082 D43 -0.09121 -0.00002 -0.00216 0.00337 0.00075 -0.09046 D44 0.83407 0.00014 0.00125 0.00518 0.00485 0.83891 D45 -2.27675 -0.00025 -0.00029 -0.00325 -0.00476 -2.28151 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.013441 0.001800 NO RMS Displacement 0.003189 0.001200 NO Predicted change in Energy=-2.171925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491904 -0.380463 0.716587 2 1 0 3.292846 -1.089619 0.627199 3 1 0 2.281011 -0.019576 1.704251 4 6 0 1.800235 0.000176 -0.336464 5 1 0 2.047462 -0.415565 -1.298890 6 6 0 0.670583 1.009061 -0.372855 7 1 0 -0.225234 0.528530 -0.756678 8 1 0 0.939201 1.769231 -1.102946 9 6 0 0.343318 1.717739 0.953652 10 1 0 1.262555 2.087504 1.399719 11 1 0 -0.255649 2.597036 0.727401 12 6 0 -0.416259 0.906416 1.983109 13 1 0 -0.667831 1.455262 2.875086 14 6 0 -0.798767 -0.348603 1.880184 15 1 0 -0.563190 -0.953955 1.026695 16 1 0 -1.351751 -0.826852 2.666194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.072472 1.824512 0.000000 4 C 1.316133 2.084271 2.096676 0.000000 5 H 2.064196 2.390638 3.038125 1.077138 0.000000 6 C 2.536704 3.504401 2.822399 1.515021 2.186983 7 H 3.221741 4.112227 3.554976 2.135009 2.520011 8 H 3.216018 4.087306 3.588961 2.111500 2.457635 9 C 3.012486 4.085039 2.708563 2.595579 3.539638 10 H 2.840569 3.848764 2.360038 2.767737 3.763499 11 H 4.051501 5.117937 3.773001 3.478814 4.299527 12 C 3.423091 4.424942 2.865395 3.333847 4.311504 13 H 4.244165 5.216933 3.498811 4.303799 5.319294 14 C 3.490486 4.342854 3.102297 3.433655 4.267554 15 H 3.123886 3.879049 3.069467 2.890389 3.537473 16 H 4.332888 5.079255 3.843695 4.431134 5.238864 6 7 8 9 10 6 C 0.000000 7 H 1.086609 0.000000 8 H 1.087680 1.736420 0.000000 9 C 1.539138 2.159328 2.141803 0.000000 10 H 2.157658 3.048601 2.543460 1.086599 0.000000 11 H 2.142459 2.546003 2.337327 1.087710 1.736829 12 C 2.596599 2.772313 3.479290 1.514921 2.133947 13 H 3.541125 3.774180 4.301845 2.187059 2.510543 14 C 3.013043 2.837489 4.050287 2.536255 3.227152 15 H 2.708204 2.343586 3.769390 2.822241 3.566926 16 H 4.086102 3.849955 5.118059 3.504426 4.114853 11 12 13 14 15 11 H 0.000000 12 C 2.112059 0.000000 13 H 2.467001 1.077100 0.000000 14 C 3.209466 1.316046 2.064195 0.000000 15 H 3.576828 2.096973 3.038392 1.072563 0.000000 16 H 4.084527 2.084698 2.391532 1.073464 1.823716 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 -1.644975 -1.009795 -0.566348 2 1 0 -2.460130 -1.706041 -0.622610 3 1 0 -0.841674 -1.157131 -1.261469 4 6 0 -1.636018 -0.044387 0.328143 5 1 0 -2.463374 0.037516 1.012978 6 6 0 -0.578769 1.025684 0.508315 7 1 0 -0.172849 0.960960 1.514178 8 1 0 -1.080185 1.989061 0.448859 9 6 0 0.574895 1.025919 -0.510510 10 1 0 0.166695 0.961468 -1.515455 11 1 0 1.076818 1.989086 -0.451382 12 6 0 1.631305 -0.045536 -0.334528 13 1 0 2.444972 0.021550 -1.037089 14 6 0 1.653703 -0.996711 0.574724 15 1 0 0.865016 -1.128251 1.289609 16 1 0 2.463867 -1.699257 0.623602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2834796 2.6125168 2.1658385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8446806711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687699135 A.U. after 9 cycles Convg = 0.7631D-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 -0.000554077 0.000417888 -0.000097174 2 1 -0.000039508 -0.000098245 0.000281937 3 1 0.000530276 -0.000141931 -0.000353339 4 6 0.000283313 0.000051119 0.000070796 5 1 -0.000025656 0.000031552 -0.000037148 6 6 -0.000062804 -0.000260582 -0.000167638 7 1 -0.000043572 -0.000026575 0.000015483 8 1 0.000013473 0.000007204 0.000154127 9 6 0.000133403 0.000057688 0.000324635 10 1 0.000017678 0.000016613 0.000014581 11 1 -0.000017714 -0.000109394 -0.000059401 12 6 -0.000287793 -0.000159101 -0.000116413 13 1 0.000016436 0.000069301 0.000007836 14 6 0.000538581 0.000131907 -0.000342511 15 1 -0.000358779 0.000117419 0.000416268 16 1 -0.000143258 -0.000104863 -0.000112039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554077 RMS 0.000217957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461050 RMS 0.000103385 Search for a local minimum. Step number 17 out of a maximum of 100 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 15 16 17 DE= -2.83D-05 DEPred=-2.17D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 3.42D-02 DXNew= 3.0375D+00 1.0264D-01 Trust test= 1.30D+00 RLast= 3.42D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00094 0.00348 0.00958 0.01028 0.01641 Eigenvalues --- 0.01677 0.02587 0.03278 0.03452 0.03698 Eigenvalues --- 0.04840 0.04885 0.04975 0.05327 0.06711 Eigenvalues --- 0.08781 0.09850 0.09954 0.10237 0.10861 Eigenvalues --- 0.12516 0.14731 0.16017 0.16157 0.20226 Eigenvalues --- 0.20554 0.25952 0.26405 0.27485 0.28632 Eigenvalues --- 0.34159 0.37187 0.37224 0.37230 0.37231 Eigenvalues --- 0.37232 0.37256 0.37373 0.37482 0.45442 Eigenvalues --- 0.51142 0.62346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.05231286D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47036 -0.40230 -0.10743 0.24048 -0.20111 Iteration 1 RMS(Cart)= 0.01163576 RMS(Int)= 0.00057741 Iteration 2 RMS(Cart)= 0.00011965 RMS(Int)= 0.00057018 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02862 0.00001 -0.00031 0.00027 -0.00004 2.02858 R2 2.02668 -0.00042 -0.00044 -0.00066 -0.00077 2.02591 R3 2.48713 -0.00023 -0.00055 -0.00008 -0.00027 2.48686 R4 5.90329 0.00003 0.04171 0.01687 0.05843 5.96172 R5 5.86249 0.00013 0.04675 0.01836 0.06522 5.92771 R6 2.03549 0.00002 0.00004 0.00005 0.00009 2.03559 R7 2.86297 -0.00011 0.00029 -0.00081 -0.00067 2.86231 R8 2.05339 0.00004 -0.00014 0.00018 0.00005 2.05344 R9 2.05542 -0.00010 0.00000 -0.00016 -0.00016 2.05525 R10 2.90855 0.00007 0.00073 -0.00068 -0.00051 2.90803 R11 2.05337 0.00003 -0.00013 0.00015 0.00002 2.05340 R12 2.05547 -0.00007 -0.00011 -0.00005 -0.00017 2.05531 R13 2.86279 -0.00016 0.00023 -0.00075 -0.00064 2.86215 R14 2.03542 0.00004 -0.00003 0.00016 0.00013 2.03555 R15 2.48697 -0.00023 -0.00070 0.00015 -0.00017 2.48679 R16 2.02685 -0.00046 -0.00100 -0.00032 -0.00122 2.02563 R17 2.02855 0.00004 -0.00011 0.00021 0.00011 2.02866 A1 2.03274 -0.00025 -0.00042 -0.00242 -0.00184 2.03090 A2 2.11359 0.00008 0.00096 0.00058 0.00062 2.11421 A3 2.23529 -0.00004 -0.00610 -0.00008 -0.00710 2.22820 A4 2.13670 0.00017 -0.00055 0.00184 0.00124 2.13794 A5 1.34698 0.00010 0.01967 0.00333 0.02252 1.36950 A6 1.17945 0.00004 -0.01348 -0.00227 -0.01588 1.16357 A7 1.78416 -0.00011 -0.01684 -0.00343 -0.02086 1.76330 A8 2.07448 0.00009 0.00015 0.00085 0.00113 2.07561 A9 2.21889 -0.00009 0.00021 -0.00083 -0.00093 2.21795 A10 1.98964 -0.00001 -0.00031 -0.00002 -0.00017 1.98947 A11 1.90573 0.00002 -0.00150 0.00132 0.00003 1.90576 A12 1.87275 0.00000 0.00025 -0.00007 0.00084 1.87359 A13 2.03136 0.00004 0.00107 -0.00090 -0.00121 2.03016 A14 1.84998 0.00005 -0.00011 0.00072 0.00044 1.85042 A15 1.91002 -0.00004 -0.00024 0.00050 0.00054 1.91057 A16 1.88517 -0.00007 0.00047 -0.00147 -0.00050 1.88467 A17 1.90775 0.00003 0.00020 0.00091 0.00129 1.90903 A18 1.88602 -0.00004 0.00040 -0.00160 -0.00070 1.88532 A19 2.03274 -0.00007 0.00030 -0.00080 -0.00166 2.03108 A20 1.85058 0.00002 -0.00020 0.00054 0.00019 1.85077 A21 1.90440 0.00005 -0.00121 0.00167 0.00060 1.90501 A22 1.87359 0.00000 0.00048 -0.00068 0.00039 1.87398 A23 1.98992 -0.00005 0.00009 -0.00053 -0.00040 1.98952 A24 2.21844 -0.00002 -0.00022 -0.00002 -0.00029 2.21815 A25 2.07466 0.00007 0.00014 0.00056 0.00072 2.07538 A26 1.17532 0.00005 -0.01274 -0.00290 -0.01572 1.15960 A27 1.36606 0.00006 0.01744 0.00263 0.01945 1.38551 A28 2.21452 0.00009 -0.00310 0.00357 0.00011 2.21462 A29 2.13722 0.00018 0.00000 0.00199 0.00224 2.13946 A30 2.11451 0.00001 0.00091 -0.00047 -0.00032 2.11419 A31 2.03125 -0.00018 -0.00086 -0.00148 -0.00185 2.02940 A32 1.76214 -0.00005 -0.01336 -0.00268 -0.01691 1.74524 D1 -2.29702 0.00001 0.00981 -0.00129 0.00686 -2.29017 D2 0.82596 0.00001 0.01060 -0.00147 0.00752 0.83347 D3 -0.09125 -0.00001 0.00964 -0.00008 0.00903 -0.08222 D4 0.00408 -0.00007 -0.00142 -0.00054 -0.00209 0.00200 D5 -3.11557 -0.00011 -0.00272 -0.00093 -0.00414 -3.11971 D6 -3.11805 -0.00007 -0.00222 -0.00032 -0.00276 -3.12081 D7 0.04548 -0.00010 -0.00352 -0.00072 -0.00481 0.04067 D8 -2.12551 -0.00003 0.01329 0.00065 0.01346 -2.11204 D9 1.03803 -0.00007 0.01199 0.00025 0.01141 1.04944 D10 2.25035 -0.00016 -0.00878 0.00062 -0.00974 2.24061 D11 0.26550 0.00009 -0.02431 0.00119 -0.02361 0.24188 D12 -2.06513 -0.00003 -0.01917 -0.00017 -0.01859 -2.08372 D13 -2.05188 -0.00006 -0.02199 -0.00134 -0.02256 -2.07444 D14 0.26749 0.00008 -0.02533 0.00113 -0.02414 0.24335 D15 2.26247 -0.00009 -0.01270 0.00158 -0.01215 2.25032 D16 -2.11458 0.00001 -0.01759 -0.00117 -0.01845 -2.13303 D17 2.17094 -0.00006 -0.01685 -0.00263 -0.01941 2.15153 D18 0.05787 0.00001 -0.01836 -0.00007 -0.01861 0.03926 D19 1.04805 -0.00003 -0.01883 -0.00156 -0.02043 1.02762 D20 -0.94962 -0.00010 -0.01809 -0.00302 -0.02140 -0.97101 D21 -3.06269 -0.00003 -0.01960 -0.00046 -0.02059 -3.08328 D22 0.84524 -0.00003 0.00606 -0.00369 0.00262 0.84786 D23 2.85170 -0.00001 0.00615 -0.00343 0.00314 2.85484 D24 -1.32235 -0.00008 0.00729 -0.00610 0.00199 -1.32036 D25 3.01550 0.00000 0.00465 -0.00217 0.00219 3.01769 D26 -1.26124 0.00002 0.00474 -0.00192 0.00271 -1.25852 D27 0.84791 -0.00005 0.00588 -0.00458 0.00156 0.84947 D28 -1.26122 0.00000 0.00466 -0.00186 0.00272 -1.25850 D29 0.74523 0.00002 0.00474 -0.00160 0.00325 0.74848 D30 2.85437 -0.00005 0.00589 -0.00427 0.00209 2.85647 D31 -3.09025 0.00001 -0.01410 0.00103 -0.01368 -3.10393 D32 0.03116 0.00004 -0.01372 0.00188 -0.01210 0.01906 D33 1.02364 -0.00003 -0.01358 -0.00100 -0.01466 1.00897 D34 -2.13814 0.00000 -0.01321 -0.00014 -0.01308 -2.15122 D35 -0.97451 -0.00008 -0.01300 -0.00211 -0.01540 -0.98990 D36 2.14690 -0.00006 -0.01262 -0.00125 -0.01382 2.13309 D37 1.05862 -0.00011 0.00887 -0.00131 0.00642 1.06504 D38 0.04239 -0.00009 -0.00364 -0.00053 -0.00458 0.03782 D39 -3.12136 0.00002 -0.00165 0.00163 -0.00049 -3.12185 D40 -2.10403 -0.00008 0.00927 -0.00043 0.00806 -2.09597 D41 -3.12025 -0.00006 -0.00324 0.00035 -0.00294 -3.12319 D42 -0.00082 0.00004 -0.00125 0.00251 0.00114 0.00032 D43 -0.09046 -0.00001 0.00885 -0.00010 0.00876 -0.08170 D44 0.83891 -0.00001 0.00795 -0.00311 0.00366 0.84258 D45 -2.28151 -0.00012 0.00601 -0.00518 -0.00025 -2.28176 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.051832 0.001800 NO RMS Displacement 0.011658 0.001200 NO Predicted change in Energy=-1.111097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500270 -0.370164 0.717483 2 1 0 3.296420 -1.085053 0.631274 3 1 0 2.304381 0.007852 1.701379 4 6 0 1.798381 -0.003342 -0.333526 5 1 0 2.032457 -0.434309 -1.292591 6 6 0 0.670873 1.007359 -0.371259 7 1 0 -0.225440 0.528426 -0.755991 8 1 0 0.941314 1.767852 -1.100213 9 6 0 0.344729 1.715567 0.955459 10 1 0 1.263582 2.085907 1.401869 11 1 0 -0.254955 2.594278 0.729256 12 6 0 -0.414395 0.902385 1.983284 13 1 0 -0.654228 1.446097 2.881699 14 6 0 -0.807389 -0.348642 1.872720 15 1 0 -0.586892 -0.949083 1.012571 16 1 0 -1.358673 -0.828808 2.658833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.072064 1.823103 0.000000 4 C 1.315989 2.084480 2.096902 0.000000 5 H 2.064791 2.392138 3.038636 1.077187 0.000000 6 C 2.535671 3.503821 2.821913 1.514667 2.186590 7 H 3.226157 4.114768 3.565061 2.134738 2.512549 8 H 3.210214 4.084561 3.578333 2.111753 2.465181 9 C 3.008865 4.081795 2.704242 2.594077 3.538944 10 H 2.833737 3.844637 2.343348 2.768134 3.768657 11 H 4.047138 5.114621 3.766275 3.477546 4.300287 12 C 3.422997 4.421311 2.876005 3.329313 4.301767 13 H 4.234796 5.203725 3.495007 4.295793 5.308381 14 C 3.503662 4.350257 3.136807 3.431733 4.253383 15 H 3.154805 3.904355 3.122441 2.897572 3.527003 16 H 4.344035 5.083950 3.877458 4.427482 5.221987 6 7 8 9 10 6 C 0.000000 7 H 1.086633 0.000000 8 H 1.087594 1.736658 0.000000 9 C 1.538866 2.159503 2.141129 0.000000 10 H 2.158368 3.049474 2.542721 1.086612 0.000000 11 H 2.141636 2.544519 2.336878 1.087623 1.736895 12 C 2.594744 2.771132 3.477777 1.514582 2.134099 13 H 3.539791 3.776078 4.301733 2.186534 2.505444 14 C 3.009890 2.831613 4.046707 2.535686 3.230736 15 H 2.706404 2.332700 3.765767 2.823391 3.575887 16 H 4.083139 3.845429 5.114979 3.503842 4.117250 11 12 13 14 15 11 H 0.000000 12 C 2.111992 0.000000 13 H 2.471993 1.077169 0.000000 14 C 3.205226 1.315955 2.064604 0.000000 15 H 3.570134 2.097611 3.038925 1.071916 0.000000 16 H 4.081542 2.084480 2.391884 1.073521 1.822167 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 -1.651613 -1.002221 -0.570710 2 1 0 -2.462399 -1.704000 -0.620554 3 1 0 -0.862380 -1.135210 -1.283974 4 6 0 -1.631930 -0.048512 0.335865 5 1 0 -2.446646 0.020558 1.037147 6 6 0 -0.576020 1.023189 0.511159 7 1 0 -0.165755 0.959576 1.515354 8 1 0 -1.078347 1.986046 0.452569 9 6 0 0.572525 1.023402 -0.513026 10 1 0 0.160730 0.960121 -1.516592 11 1 0 1.075264 1.986087 -0.454601 12 6 0 1.627947 -0.049114 -0.340542 13 1 0 2.432110 0.008866 -1.054863 14 6 0 1.658742 -0.991992 0.576937 15 1 0 0.882104 -1.113945 1.305612 16 1 0 2.467412 -1.696610 0.621805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2877904 2.6057973 2.1705164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8662999720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687711531 A.U. after 10 cycles Convg = 0.1430D-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 -0.000224978 0.000150162 -0.000280144 2 1 0.000071158 -0.000008395 0.000132153 3 1 0.000210753 -0.000125188 -0.000093540 4 6 0.000062228 -0.000148733 0.000008225 5 1 0.000063216 -0.000024716 0.000065536 6 6 0.000121858 0.000055498 -0.000120812 7 1 0.000042572 0.000048673 0.000050035 8 1 0.000010803 -0.000005007 -0.000036704 9 6 -0.000129823 0.000066788 0.000050068 10 1 -0.000059925 -0.000024959 -0.000049947 11 1 -0.000033260 0.000037105 0.000026438 12 6 0.000019715 -0.000151541 0.000083357 13 1 -0.000051511 -0.000068010 0.000002566 14 6 -0.000043928 0.000275899 0.000172611 15 1 0.000062446 -0.000032106 0.000053241 16 1 -0.000121323 -0.000045470 -0.000063083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280144 RMS 0.000104724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000190676 RMS 0.000060201 Search for a local minimum. Step number 18 out of a maximum of 100 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 16 17 18 DE= -1.24D-05 DEPred=-1.11D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.0375D+00 3.8457D-01 Trust test= 1.12D+00 RLast= 1.28D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00084 0.00302 0.00968 0.01129 0.01645 Eigenvalues --- 0.01680 0.02665 0.03290 0.03429 0.03692 Eigenvalues --- 0.04765 0.04963 0.05025 0.05332 0.06746 Eigenvalues --- 0.08820 0.09825 0.09917 0.10223 0.11036 Eigenvalues --- 0.12507 0.14715 0.16017 0.16391 0.20180 Eigenvalues --- 0.20649 0.25922 0.26417 0.27445 0.28796 Eigenvalues --- 0.34082 0.37187 0.37229 0.37230 0.37231 Eigenvalues --- 0.37233 0.37291 0.37479 0.37518 0.46290 Eigenvalues --- 0.51193 0.62584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.01438323D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06118 0.11256 -0.22161 0.06709 -0.01921 Iteration 1 RMS(Cart)= 0.00248346 RMS(Int)= 0.00003399 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00003395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003395 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02858 0.00005 -0.00010 0.00019 0.00008 2.02866 R2 2.02591 -0.00008 -0.00041 0.00002 -0.00041 2.02550 R3 2.48686 -0.00016 -0.00048 0.00019 -0.00031 2.48655 R4 5.96172 0.00002 0.00077 0.01413 0.01491 5.97663 R5 5.92771 0.00015 0.00042 0.01552 0.01592 5.94363 R6 2.03559 -0.00003 0.00000 -0.00008 -0.00008 2.03551 R7 2.86231 0.00010 0.00006 0.00043 0.00050 2.86281 R8 2.05344 -0.00007 -0.00004 -0.00016 -0.00020 2.05324 R9 2.05525 0.00002 -0.00011 0.00009 -0.00001 2.05524 R10 2.90803 0.00019 0.00086 0.00016 0.00106 2.90909 R11 2.05340 -0.00008 -0.00004 -0.00017 -0.00021 2.05319 R12 2.05531 0.00004 -0.00011 0.00015 0.00004 2.05535 R13 2.86215 0.00009 -0.00009 0.00062 0.00054 2.86268 R14 2.03555 -0.00002 0.00001 -0.00005 -0.00004 2.03552 R15 2.48679 -0.00019 -0.00054 0.00021 -0.00035 2.48645 R16 2.02563 0.00004 -0.00041 0.00012 -0.00030 2.02533 R17 2.02866 0.00004 -0.00002 0.00012 0.00010 2.02876 A1 2.03090 -0.00011 -0.00058 -0.00086 -0.00150 2.02940 A2 2.11421 0.00005 0.00057 0.00058 0.00120 2.11541 A3 2.22820 0.00002 0.00073 -0.00005 0.00074 2.22893 A4 2.13794 0.00006 0.00002 0.00027 0.00030 2.13824 A5 1.36950 -0.00003 -0.00209 0.00242 0.00037 1.36987 A6 1.16357 0.00007 0.00183 -0.00237 -0.00056 1.16301 A7 1.76330 0.00004 0.00181 -0.00234 -0.00049 1.76282 A8 2.07561 -0.00008 -0.00003 -0.00032 -0.00036 2.07525 A9 2.21795 -0.00002 -0.00015 0.00034 0.00020 2.21816 A10 1.98947 0.00010 0.00020 -0.00005 0.00014 1.98961 A11 1.90576 -0.00002 -0.00040 0.00009 -0.00032 1.90544 A12 1.87359 0.00000 -0.00015 0.00016 -0.00002 1.87356 A13 2.03016 0.00005 0.00058 0.00052 0.00118 2.03134 A14 1.85042 0.00000 0.00029 -0.00047 -0.00017 1.85025 A15 1.91057 -0.00007 -0.00022 -0.00041 -0.00065 1.90992 A16 1.88467 0.00003 -0.00010 0.00001 -0.00012 1.88455 A17 1.90903 -0.00004 0.00007 -0.00042 -0.00035 1.90868 A18 1.88532 0.00003 -0.00004 -0.00023 -0.00030 1.88502 A19 2.03108 0.00004 0.00037 0.00087 0.00130 2.03238 A20 1.85077 0.00000 0.00020 -0.00047 -0.00026 1.85051 A21 1.90501 -0.00003 -0.00032 0.00012 -0.00020 1.90481 A22 1.87398 -0.00001 -0.00029 0.00001 -0.00031 1.87367 A23 1.98952 0.00008 0.00007 -0.00015 -0.00008 1.98944 A24 2.21815 0.00001 0.00005 0.00067 0.00070 2.21885 A25 2.07538 -0.00009 -0.00011 -0.00054 -0.00065 2.07473 A26 1.15960 0.00008 0.00178 -0.00268 -0.00092 1.15868 A27 1.38551 -0.00010 -0.00192 0.00177 -0.00011 1.38540 A28 2.21462 0.00008 0.00189 0.00139 0.00329 2.21791 A29 2.13946 0.00001 0.00031 0.00005 0.00034 2.13980 A30 2.11419 0.00003 0.00023 0.00040 0.00066 2.11486 A31 2.02940 -0.00004 -0.00050 -0.00045 -0.00097 2.02843 A32 1.74524 0.00008 0.00157 -0.00160 0.00003 1.74527 D1 -2.29017 -0.00002 -0.00088 -0.00035 -0.00111 -2.29128 D2 0.83347 0.00000 -0.00047 -0.00057 -0.00093 0.83255 D3 -0.08222 -0.00002 -0.00094 0.00063 -0.00028 -0.08250 D4 0.00200 0.00001 -0.00010 -0.00045 -0.00053 0.00147 D5 -3.11971 0.00000 -0.00111 0.00148 0.00040 -3.11930 D6 -3.12081 -0.00001 -0.00051 -0.00019 -0.00069 -3.12149 D7 0.04067 -0.00002 -0.00152 0.00173 0.00024 0.04092 D8 -2.11204 -0.00004 -0.00174 0.00075 -0.00098 -2.11302 D9 1.04944 -0.00005 -0.00275 0.00267 -0.00005 1.04939 D10 2.24061 -0.00010 0.00041 -0.00048 0.00003 2.24063 D11 0.24188 0.00006 0.00274 -0.00122 0.00156 0.24344 D12 -2.08372 0.00001 0.00241 -0.00130 0.00107 -2.08264 D13 -2.07444 0.00002 0.00220 -0.00176 0.00040 -2.07404 D14 0.24335 0.00006 0.00281 -0.00129 0.00152 0.24487 D15 2.25032 -0.00005 0.00098 -0.00034 0.00069 2.25101 D16 -2.13303 0.00001 0.00317 -0.00531 -0.00215 -2.13518 D17 2.15153 0.00002 0.00311 -0.00489 -0.00178 2.14975 D18 0.03926 -0.00006 0.00298 -0.00538 -0.00239 0.03687 D19 1.02762 0.00001 0.00220 -0.00346 -0.00126 1.02636 D20 -0.97101 0.00002 0.00215 -0.00305 -0.00088 -0.97190 D21 -3.08328 -0.00006 0.00201 -0.00354 -0.00150 -3.08477 D22 0.84786 0.00005 -0.00266 0.00276 0.00009 0.84795 D23 2.85484 0.00005 -0.00242 0.00186 -0.00057 2.85426 D24 -1.32036 0.00009 -0.00258 0.00228 -0.00034 -1.32070 D25 3.01769 0.00000 -0.00294 0.00294 0.00002 3.01770 D26 -1.25852 0.00000 -0.00270 0.00205 -0.00064 -1.25917 D27 0.84947 0.00004 -0.00286 0.00247 -0.00041 0.84906 D28 -1.25850 -0.00001 -0.00278 0.00219 -0.00059 -1.25908 D29 0.74848 -0.00001 -0.00253 0.00129 -0.00125 0.74723 D30 2.85647 0.00003 -0.00269 0.00171 -0.00101 2.85546 D31 -3.10393 -0.00003 0.00261 -0.00224 0.00040 -3.10353 D32 0.01906 -0.00004 0.00266 -0.00384 -0.00115 0.01791 D33 1.00897 0.00001 0.00249 -0.00244 0.00006 1.00903 D34 -2.15122 0.00000 0.00255 -0.00403 -0.00150 -2.15272 D35 -0.98990 0.00003 0.00257 -0.00196 0.00063 -0.98927 D36 2.13309 0.00002 0.00263 -0.00355 -0.00092 2.13216 D37 1.06504 -0.00007 -0.00265 0.00160 -0.00099 1.06404 D38 0.03782 0.00001 -0.00136 0.00172 0.00039 0.03821 D39 -3.12185 0.00005 0.00036 0.00198 0.00237 -3.11948 D40 -2.09597 -0.00008 -0.00259 -0.00006 -0.00261 -2.09858 D41 -3.12319 0.00000 -0.00130 0.00006 -0.00122 -3.12442 D42 0.00032 0.00004 0.00042 0.00032 0.00075 0.00108 D43 -0.08170 -0.00002 -0.00089 0.00060 -0.00029 -0.08199 D44 0.84258 -0.00001 -0.00049 -0.00148 -0.00190 0.84068 D45 -2.28176 -0.00005 -0.00214 -0.00173 -0.00380 -2.28556 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.010329 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-2.468904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503634 -0.369867 0.715164 2 1 0 3.300233 -1.084332 0.629059 3 1 0 2.309572 0.008132 1.699193 4 6 0 1.799924 -0.003655 -0.334634 5 1 0 2.033212 -0.434553 -1.293875 6 6 0 0.671975 1.006998 -0.371130 7 1 0 -0.224034 0.527998 -0.756188 8 1 0 0.941953 1.768082 -1.099628 9 6 0 0.344250 1.714722 0.956106 10 1 0 1.262640 2.085229 1.403055 11 1 0 -0.255193 2.593498 0.729410 12 6 0 -0.415837 0.902239 1.984191 13 1 0 -0.656326 1.446750 2.881924 14 6 0 -0.810493 -0.348154 1.874556 15 1 0 -0.590940 -0.949743 1.015165 16 1 0 -1.364138 -0.827022 2.659875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073520 0.000000 3 H 1.071847 1.822107 0.000000 4 C 1.315825 2.085065 2.096743 0.000000 5 H 2.064393 2.392746 3.038223 1.077144 0.000000 6 C 2.535895 3.504537 2.822355 1.514932 2.186891 7 H 3.226641 4.115699 3.566274 2.134659 2.512124 8 H 3.209851 4.084864 3.577877 2.111962 2.465802 9 C 3.011063 4.084054 2.706864 2.595730 3.540393 10 H 2.835622 3.846683 2.344801 2.769779 3.770479 11 H 4.048810 5.116401 3.768635 3.478635 4.301112 12 C 3.428118 4.426288 2.882447 3.332745 4.304715 13 H 4.240318 5.209236 3.502146 4.299196 5.311328 14 C 3.511140 4.357900 3.145234 3.437074 4.258295 15 H 3.162696 3.912597 3.130237 2.904010 3.533166 16 H 4.353224 5.093799 3.888000 4.433544 5.227635 6 7 8 9 10 6 C 0.000000 7 H 1.086528 0.000000 8 H 1.087588 1.736457 0.000000 9 C 1.539426 2.159447 2.141527 0.000000 10 H 2.158518 3.049180 2.543000 1.086499 0.000000 11 H 2.141918 2.544457 2.336632 1.087644 1.736650 12 C 2.596507 2.772458 3.478968 1.514867 2.134121 13 H 3.541204 3.777147 4.302383 2.186718 2.505422 14 C 3.012848 2.834147 4.049110 2.536225 3.231338 15 H 2.710277 2.335816 3.769441 2.824437 3.577328 16 H 4.086120 3.847780 5.117273 3.504552 4.118345 11 12 13 14 15 11 H 0.000000 12 C 2.112023 0.000000 13 H 2.471690 1.077150 0.000000 14 C 3.205157 1.315771 2.064034 0.000000 15 H 3.570566 2.097501 3.038461 1.071758 0.000000 16 H 4.081227 2.084746 2.391724 1.073576 1.821529 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 -1.655662 -1.001549 -0.570303 2 1 0 -2.466559 -1.703258 -0.620239 3 1 0 -0.868268 -1.134661 -1.285249 4 6 0 -1.633522 -0.048778 0.336964 5 1 0 -2.447238 0.020301 1.039340 6 6 0 -0.576662 1.022537 0.511178 7 1 0 -0.166149 0.958917 1.515157 8 1 0 -1.078493 1.985656 0.452746 9 6 0 0.572669 1.022743 -0.512967 10 1 0 0.160921 0.959477 -1.516431 11 1 0 1.074782 1.985783 -0.454589 12 6 0 1.629473 -0.048947 -0.341312 13 1 0 2.433413 0.010436 -1.055738 14 6 0 1.663055 -0.991590 0.576049 15 1 0 0.887925 -1.115005 1.305848 16 1 0 2.473560 -1.694143 0.621503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2915133 2.5984066 2.1661160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7739854900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687714000 A.U. after 8 cycles Convg = 0.9051D-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 -0.000092161 0.000035293 -0.000031536 2 1 0.000018207 -0.000006882 -0.000035154 3 1 0.000077289 0.000008762 0.000070585 4 6 -0.000018483 0.000025642 -0.000032152 5 1 -0.000001584 -0.000019410 0.000011863 6 6 -0.000025248 -0.000034410 0.000064909 7 1 -0.000016442 -0.000005501 0.000001353 8 1 0.000028470 0.000010523 -0.000005007 9 6 0.000046792 -0.000060748 -0.000002833 10 1 0.000013023 0.000000420 0.000001625 11 1 -0.000037988 0.000002177 0.000008016 12 6 0.000040003 0.000060657 -0.000027291 13 1 0.000011296 0.000000262 0.000006055 14 6 -0.000195220 0.000023162 0.000071390 15 1 0.000172238 -0.000071973 -0.000106420 16 1 -0.000020194 0.000032027 0.000004596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195220 RMS 0.000053687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000136780 RMS 0.000025411 Search for a local minimum. Step number 19 out of a maximum of 100 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 16 17 18 19 DE= -2.47D-06 DEPred=-2.47D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 3.0375D+00 7.1817D-02 Trust test= 1.00D+00 RLast= 2.39D-02 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00275 0.00963 0.01036 0.01642 Eigenvalues --- 0.01691 0.02725 0.03286 0.03436 0.03696 Eigenvalues --- 0.04795 0.04866 0.05272 0.05329 0.07145 Eigenvalues --- 0.08817 0.09833 0.10027 0.10195 0.11162 Eigenvalues --- 0.12521 0.14691 0.16028 0.16411 0.19898 Eigenvalues --- 0.20661 0.25774 0.27291 0.27399 0.28841 Eigenvalues --- 0.34112 0.37209 0.37227 0.37230 0.37231 Eigenvalues --- 0.37239 0.37298 0.37461 0.37551 0.46997 Eigenvalues --- 0.51109 0.62442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.28074996D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07289 0.02263 -0.18720 0.07069 0.02099 Iteration 1 RMS(Cart)= 0.00108355 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001839 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02866 0.00002 0.00003 0.00002 0.00005 2.02871 R2 2.02550 0.00006 0.00000 0.00016 0.00015 2.02565 R3 2.48655 -0.00001 0.00006 -0.00013 -0.00008 2.48647 R4 5.97663 -0.00006 0.00404 0.00168 0.00572 5.98235 R5 5.94363 0.00006 0.00427 0.00230 0.00656 5.95019 R6 2.03551 0.00000 0.00000 -0.00001 -0.00002 2.03549 R7 2.86281 -0.00004 -0.00002 -0.00014 -0.00016 2.86265 R8 2.05324 0.00002 0.00002 -0.00001 0.00001 2.05325 R9 2.05524 0.00002 0.00001 0.00004 0.00005 2.05529 R10 2.90909 -0.00004 -0.00014 0.00002 -0.00011 2.90898 R11 2.05319 0.00001 0.00002 -0.00003 -0.00001 2.05318 R12 2.05535 0.00002 0.00002 0.00005 0.00007 2.05542 R13 2.86268 -0.00005 0.00000 -0.00023 -0.00023 2.86245 R14 2.03552 0.00000 0.00001 0.00000 0.00000 2.03552 R15 2.48645 0.00003 0.00008 -0.00009 -0.00001 2.48644 R16 2.02533 0.00014 0.00010 0.00020 0.00030 2.02563 R17 2.02876 0.00000 0.00002 -0.00002 0.00000 2.02877 A1 2.02940 0.00000 -0.00010 0.00002 -0.00012 2.02928 A2 2.11541 -0.00002 0.00011 -0.00030 -0.00017 2.11523 A3 2.22893 0.00000 0.00003 0.00027 0.00033 2.22926 A4 2.13824 0.00001 -0.00002 0.00029 0.00028 2.13852 A5 1.36987 0.00004 0.00004 0.00047 0.00054 1.37041 A6 1.16301 -0.00003 -0.00061 -0.00036 -0.00098 1.16203 A7 1.76282 -0.00003 -0.00010 -0.00051 -0.00058 1.76224 A8 2.07525 -0.00001 0.00016 -0.00024 -0.00009 2.07516 A9 2.21816 -0.00002 -0.00009 -0.00001 -0.00008 2.21808 A10 1.98961 0.00002 -0.00007 0.00025 0.00017 1.98978 A11 1.90544 0.00001 0.00016 0.00004 0.00019 1.90563 A12 1.87356 -0.00003 0.00000 -0.00027 -0.00029 1.87327 A13 2.03134 0.00002 -0.00004 -0.00006 -0.00006 2.03128 A14 1.85025 0.00001 -0.00002 0.00014 0.00012 1.85037 A15 1.90992 -0.00001 0.00007 0.00002 0.00008 1.91001 A16 1.88455 0.00000 -0.00017 0.00015 -0.00004 1.88452 A17 1.90868 0.00000 0.00009 0.00007 0.00016 1.90884 A18 1.88502 0.00001 -0.00020 0.00023 0.00002 1.88504 A19 2.03238 0.00001 0.00000 -0.00009 -0.00005 2.03232 A20 1.85051 0.00001 -0.00004 0.00014 0.00011 1.85062 A21 1.90481 0.00002 0.00019 0.00001 0.00020 1.90501 A22 1.87367 -0.00003 -0.00006 -0.00035 -0.00043 1.87324 A23 1.98944 0.00000 -0.00011 0.00010 -0.00002 1.98942 A24 2.21885 -0.00002 -0.00001 0.00006 0.00007 2.21892 A25 2.07473 0.00001 0.00011 -0.00017 -0.00006 2.07467 A26 1.15868 -0.00002 -0.00064 -0.00046 -0.00110 1.15759 A27 1.38540 -0.00003 -0.00007 0.00018 0.00013 1.38553 A28 2.21791 0.00002 0.00044 0.00051 0.00096 2.21887 A29 2.13980 -0.00003 0.00000 0.00014 0.00015 2.13994 A30 2.11486 0.00000 0.00002 -0.00019 -0.00015 2.11470 A31 2.02843 0.00003 -0.00004 0.00005 0.00000 2.02843 A32 1.74527 0.00002 -0.00002 -0.00018 -0.00017 1.74510 D1 -2.29128 -0.00002 -0.00019 -0.00059 -0.00072 -2.29200 D2 0.83255 -0.00002 -0.00090 -0.00033 -0.00118 0.83137 D3 -0.08250 0.00000 -0.00007 -0.00006 -0.00012 -0.08261 D4 0.00147 0.00000 -0.00042 0.00057 0.00016 0.00163 D5 -3.11930 0.00000 -0.00019 0.00040 0.00023 -3.11908 D6 -3.12149 0.00001 0.00033 0.00030 0.00063 -3.12086 D7 0.04092 0.00001 0.00056 0.00012 0.00070 0.04162 D8 -2.11302 0.00002 -0.00020 0.00037 0.00018 -2.11285 D9 1.04939 0.00002 0.00004 0.00020 0.00025 1.04964 D10 2.24063 0.00003 0.00015 0.00070 0.00090 2.24154 D11 0.24344 0.00000 0.00031 0.00028 0.00061 0.24405 D12 -2.08264 -0.00001 -0.00002 0.00004 -0.00001 -2.08265 D13 -2.07404 0.00000 -0.00011 -0.00009 -0.00024 -2.07428 D14 0.24487 0.00000 0.00032 0.00026 0.00057 0.24545 D15 2.25101 0.00002 0.00026 0.00053 0.00082 2.25182 D16 -2.13518 -0.00001 -0.00056 -0.00029 -0.00086 -2.13604 D17 2.14975 -0.00001 -0.00061 -0.00033 -0.00093 2.14881 D18 0.03687 0.00000 -0.00036 -0.00027 -0.00063 0.03624 D19 1.02636 0.00000 -0.00033 -0.00045 -0.00079 1.02558 D20 -0.97190 -0.00001 -0.00038 -0.00049 -0.00086 -0.97276 D21 -3.08477 0.00000 -0.00014 -0.00043 -0.00056 -3.08533 D22 0.84795 -0.00002 -0.00069 -0.00032 -0.00101 0.84694 D23 2.85426 -0.00001 -0.00079 0.00001 -0.00079 2.85347 D24 -1.32070 -0.00004 -0.00102 -0.00033 -0.00138 -1.32207 D25 3.01770 0.00000 -0.00044 -0.00029 -0.00073 3.01698 D26 -1.25917 0.00001 -0.00055 0.00004 -0.00051 -1.25968 D27 0.84906 -0.00002 -0.00078 -0.00030 -0.00109 0.84796 D28 -1.25908 0.00001 -0.00053 -0.00004 -0.00056 -1.25964 D29 0.74723 0.00002 -0.00063 0.00029 -0.00034 0.74689 D30 2.85546 -0.00002 -0.00086 -0.00005 -0.00093 2.85453 D31 -3.10353 0.00001 0.00004 0.00005 0.00011 -3.10342 D32 0.01791 0.00001 -0.00004 -0.00033 -0.00036 0.01755 D33 1.00903 0.00000 -0.00025 0.00001 -0.00024 1.00879 D34 -2.15272 -0.00001 -0.00033 -0.00037 -0.00070 -2.15343 D35 -0.98927 0.00000 -0.00027 0.00002 -0.00024 -0.98951 D36 2.13216 -0.00001 -0.00034 -0.00036 -0.00070 2.13146 D37 1.06404 0.00000 -0.00023 0.00023 0.00003 1.06407 D38 0.03821 0.00003 0.00049 0.00057 0.00108 0.03929 D39 -3.11948 0.00001 0.00003 0.00065 0.00070 -3.11878 D40 -2.09858 0.00000 -0.00032 -0.00016 -0.00045 -2.09904 D41 -3.12442 0.00003 0.00041 0.00018 0.00059 -3.12382 D42 0.00108 0.00001 -0.00005 0.00026 0.00022 0.00129 D43 -0.08199 0.00000 -0.00005 -0.00007 -0.00012 -0.08211 D44 0.84068 -0.00003 -0.00101 -0.00065 -0.00163 0.83905 D45 -2.28556 -0.00001 -0.00057 -0.00073 -0.00127 -2.28683 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004676 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-2.686318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504971 -0.368894 0.714645 2 1 0 3.301906 -1.082974 0.628095 3 1 0 2.311453 0.009086 1.698875 4 6 0 1.800188 -0.003704 -0.334737 5 1 0 2.032896 -0.435169 -1.293854 6 6 0 0.671872 1.006427 -0.370796 7 1 0 -0.224195 0.527232 -0.755487 8 1 0 0.941571 1.767529 -1.099419 9 6 0 0.344654 1.714176 0.956483 10 1 0 1.263179 2.084274 1.403487 11 1 0 -0.254605 2.593166 0.729957 12 6 0 -0.416068 0.902138 1.984271 13 1 0 -0.656278 1.446700 2.882050 14 6 0 -0.812041 -0.347803 1.874289 15 1 0 -0.592458 -0.949849 1.015029 16 1 0 -1.366613 -0.826011 2.659357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073548 0.000000 3 H 1.071926 1.822131 0.000000 4 C 1.315784 2.084952 2.096935 0.000000 5 H 2.064295 2.392472 3.038319 1.077135 0.000000 6 C 2.535733 3.504348 2.822491 1.514847 2.186920 7 H 3.226868 4.115877 3.566774 2.134724 2.512074 8 H 3.209260 4.084219 3.577590 2.111688 2.465902 9 C 3.010753 4.083776 2.706802 2.595562 3.540320 10 H 2.834534 3.845659 2.343616 2.769378 3.770372 11 H 4.048369 5.115970 3.768412 3.478430 4.301079 12 C 3.429277 4.427551 2.884157 3.333187 4.304871 13 H 4.241170 5.210257 3.503436 4.299490 5.311427 14 C 3.513942 4.360967 3.148707 3.438304 4.258923 15 H 3.165724 3.915802 3.133672 2.905480 3.533882 16 H 4.356607 5.097757 3.892054 4.435021 5.228508 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 1.087614 1.736558 0.000000 9 C 1.539368 2.159461 2.141469 0.000000 10 H 2.158583 3.049235 2.543285 1.086496 0.000000 11 H 2.141905 2.544711 2.336478 1.087680 1.736745 12 C 2.596312 2.771939 3.478682 1.514745 2.134157 13 H 3.541022 3.776744 4.302110 2.186599 2.505387 14 C 3.012697 2.833191 4.048792 2.536152 3.231592 15 H 2.710362 2.334977 3.769387 2.824648 3.577736 16 H 4.085962 3.846758 5.116890 3.504392 4.118589 11 12 13 14 15 11 H 0.000000 12 C 2.111623 0.000000 13 H 2.471281 1.077152 0.000000 14 C 3.204610 1.315766 2.063997 0.000000 15 H 3.570485 2.097713 3.038633 1.071916 0.000000 16 H 4.080431 2.084652 2.391524 1.073576 1.821666 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 -1.657119 -1.000688 -0.570432 2 1 0 -2.468488 -1.701915 -0.620094 3 1 0 -0.870411 -1.133953 -1.286224 4 6 0 -1.633612 -0.048868 0.337737 5 1 0 -2.446536 0.019708 1.041066 6 6 0 -0.576226 1.021854 0.511666 7 1 0 -0.164977 0.957836 1.515322 8 1 0 -1.077947 1.985093 0.453784 9 6 0 0.572206 1.022056 -0.513398 10 1 0 0.159799 0.958449 -1.516567 11 1 0 1.074322 1.985165 -0.455536 12 6 0 1.629528 -0.048996 -0.342011 13 1 0 2.432915 0.010419 -1.057060 14 6 0 1.664524 -0.990915 0.576032 15 1 0 0.889740 -1.114847 1.306343 16 1 0 2.475774 -1.692614 0.621400 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944638 2.5961879 2.1657655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7662416157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687714347 A.U. after 8 cycles Convg = 0.3362D-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 -0.000061718 -0.000047276 0.000059739 2 1 0.000006988 0.000003348 -0.000021264 3 1 0.000087190 0.000023008 0.000004304 4 6 -0.000043001 0.000005056 -0.000020123 5 1 0.000002741 0.000001326 -0.000001419 6 6 -0.000004126 0.000015355 0.000012897 7 1 -0.000002083 0.000005096 0.000000436 8 1 -0.000004053 0.000006604 -0.000005321 9 6 0.000011156 -0.000010834 -0.000018475 10 1 0.000003627 0.000004212 -0.000007111 11 1 0.000003026 0.000005257 -0.000004895 12 6 0.000020123 0.000025778 0.000002291 13 1 -0.000001352 0.000001205 0.000002214 14 6 -0.000136164 -0.000062000 0.000025872 15 1 0.000125557 0.000010886 -0.000031172 16 1 -0.000007912 0.000012980 0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136164 RMS 0.000036245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059189 RMS 0.000015026 Search for a local minimum. Step number 20 out of a maximum of 100 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 16 17 18 19 20 DE= -3.47D-07 DEPred=-2.69D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.02D-02 DXMaxT set to 1.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00078 0.00262 0.00902 0.00974 0.01648 Eigenvalues --- 0.01716 0.02650 0.03291 0.03460 0.03702 Eigenvalues --- 0.04751 0.04869 0.05322 0.05417 0.07053 Eigenvalues --- 0.08852 0.09841 0.10042 0.10283 0.10939 Eigenvalues --- 0.12500 0.14581 0.16005 0.16346 0.20236 Eigenvalues --- 0.20809 0.23693 0.27053 0.28074 0.29221 Eigenvalues --- 0.34107 0.37212 0.37229 0.37230 0.37237 Eigenvalues --- 0.37239 0.37305 0.37418 0.37605 0.45752 Eigenvalues --- 0.51438 0.63177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.10216326D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11587 -0.06557 -0.04278 -0.04187 0.03435 Iteration 1 RMS(Cart)= 0.00035918 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02871 0.00000 0.00003 -0.00001 0.00002 2.02873 R2 2.02565 0.00001 0.00004 -0.00001 0.00003 2.02568 R3 2.48647 0.00005 0.00004 0.00003 0.00007 2.48654 R4 5.98235 -0.00006 0.00157 0.00017 0.00174 5.98409 R5 5.95019 0.00006 0.00175 0.00074 0.00249 5.95269 R6 2.03549 0.00000 -0.00001 0.00001 0.00000 2.03549 R7 2.86265 0.00000 -0.00001 0.00000 -0.00001 2.86263 R8 2.05325 0.00000 0.00000 -0.00001 -0.00001 2.05324 R9 2.05529 0.00001 0.00002 0.00001 0.00003 2.05532 R10 2.90898 -0.00003 -0.00009 -0.00003 -0.00012 2.90886 R11 2.05318 0.00000 0.00000 0.00000 -0.00001 2.05317 R12 2.05542 0.00000 0.00003 0.00000 0.00002 2.05544 R13 2.86245 0.00002 0.00000 0.00001 0.00001 2.86247 R14 2.03552 0.00000 0.00000 0.00001 0.00001 2.03553 R15 2.48644 0.00004 0.00005 0.00001 0.00006 2.48650 R16 2.02563 0.00003 0.00010 0.00000 0.00010 2.02573 R17 2.02877 0.00000 0.00001 -0.00001 0.00000 2.02876 A1 2.02928 0.00000 -0.00004 0.00010 0.00007 2.02935 A2 2.11523 -0.00001 -0.00002 -0.00011 -0.00013 2.11510 A3 2.22926 0.00000 0.00003 0.00008 0.00011 2.22937 A4 2.13852 0.00000 0.00005 0.00001 0.00006 2.13859 A5 1.37041 0.00003 0.00021 0.00025 0.00046 1.37086 A6 1.16203 -0.00002 -0.00037 -0.00008 -0.00045 1.16159 A7 1.76224 -0.00003 -0.00021 -0.00026 -0.00047 1.76177 A8 2.07516 -0.00001 0.00000 -0.00008 -0.00008 2.07508 A9 2.21808 0.00001 0.00000 0.00006 0.00006 2.21814 A10 1.98978 0.00000 0.00000 0.00002 0.00001 1.98979 A11 1.90563 0.00000 0.00008 -0.00001 0.00007 1.90570 A12 1.87327 0.00000 -0.00003 0.00004 0.00001 1.87328 A13 2.03128 0.00000 -0.00003 -0.00005 -0.00008 2.03121 A14 1.85037 0.00000 -0.00002 0.00001 -0.00001 1.85036 A15 1.91001 0.00000 0.00002 -0.00003 -0.00001 1.90999 A16 1.88452 0.00000 -0.00003 0.00005 0.00002 1.88454 A17 1.90884 0.00000 0.00001 -0.00001 0.00000 1.90884 A18 1.88504 -0.00001 -0.00004 0.00002 -0.00001 1.88502 A19 2.03232 -0.00001 0.00001 -0.00004 -0.00003 2.03229 A20 1.85062 0.00000 -0.00002 0.00000 -0.00003 1.85059 A21 1.90501 0.00001 0.00008 0.00002 0.00011 1.90512 A22 1.87324 0.00001 -0.00005 0.00001 -0.00004 1.87320 A23 1.98942 0.00000 -0.00003 0.00000 -0.00002 1.98940 A24 2.21892 0.00000 0.00003 0.00006 0.00009 2.21901 A25 2.07467 0.00000 -0.00001 -0.00006 -0.00007 2.07460 A26 1.15759 0.00000 -0.00039 -0.00006 -0.00045 1.15713 A27 1.38553 -0.00003 0.00012 -0.00002 0.00010 1.38563 A28 2.21887 0.00000 0.00012 0.00022 0.00034 2.21921 A29 2.13994 -0.00003 0.00000 0.00001 0.00002 2.13996 A30 2.11470 0.00000 -0.00002 -0.00007 -0.00009 2.11462 A31 2.02843 0.00003 0.00001 0.00006 0.00007 2.02850 A32 1.74510 0.00003 -0.00012 0.00004 -0.00008 1.74502 D1 -2.29200 -0.00001 -0.00011 -0.00019 -0.00031 -2.29230 D2 0.83137 0.00000 -0.00034 0.00014 -0.00020 0.83117 D3 -0.08261 0.00000 0.00001 0.00002 0.00003 -0.08258 D4 0.00163 0.00000 -0.00006 0.00009 0.00004 0.00166 D5 -3.11908 0.00001 0.00016 0.00021 0.00037 -3.11871 D6 -3.12086 -0.00001 0.00018 -0.00026 -0.00008 -3.12094 D7 0.04162 0.00000 0.00040 -0.00014 0.00026 0.04188 D8 -2.11285 0.00001 0.00007 0.00002 0.00009 -2.11276 D9 1.04964 0.00002 0.00029 0.00014 0.00042 1.05006 D10 2.24154 0.00002 0.00015 0.00031 0.00045 2.24199 D11 0.24405 0.00000 0.00003 -0.00002 0.00001 0.24405 D12 -2.08265 0.00000 -0.00013 0.00011 -0.00002 -2.08267 D13 -2.07428 0.00001 -0.00015 -0.00012 -0.00027 -2.07455 D14 0.24545 -0.00001 0.00002 -0.00005 -0.00003 0.24542 D15 2.25182 0.00000 0.00015 0.00004 0.00019 2.25201 D16 -2.13604 0.00000 -0.00054 -0.00006 -0.00060 -2.13663 D17 2.14881 0.00000 -0.00054 -0.00008 -0.00062 2.14819 D18 0.03624 0.00000 -0.00047 -0.00015 -0.00061 0.03563 D19 1.02558 0.00000 -0.00033 0.00006 -0.00028 1.02530 D20 -0.97276 0.00000 -0.00033 0.00003 -0.00030 -0.97306 D21 -3.08533 0.00000 -0.00026 -0.00003 -0.00029 -3.08562 D22 0.84694 0.00001 0.00005 -0.00009 -0.00003 0.84691 D23 2.85347 0.00000 0.00002 -0.00009 -0.00007 2.85340 D24 -1.32207 0.00000 -0.00007 -0.00008 -0.00015 -1.32223 D25 3.01698 0.00001 0.00016 -0.00017 -0.00001 3.01697 D26 -1.25968 0.00000 0.00012 -0.00017 -0.00005 -1.25972 D27 0.84796 0.00000 0.00003 -0.00016 -0.00013 0.84784 D28 -1.25964 0.00000 0.00013 -0.00014 -0.00001 -1.25966 D29 0.74689 0.00000 0.00009 -0.00014 -0.00005 0.74684 D30 2.85453 0.00000 0.00000 -0.00013 -0.00013 2.85440 D31 -3.10342 0.00001 -0.00018 0.00025 0.00007 -3.10335 D32 0.01755 0.00001 -0.00035 0.00017 -0.00018 0.01737 D33 1.00879 0.00001 -0.00028 0.00028 0.00000 1.00879 D34 -2.15343 0.00001 -0.00044 0.00020 -0.00024 -2.15367 D35 -0.98951 0.00000 -0.00026 0.00026 0.00000 -0.98951 D36 2.13146 0.00000 -0.00043 0.00018 -0.00025 2.13121 D37 1.06407 0.00000 0.00021 -0.00011 0.00009 1.06417 D38 0.03929 0.00002 0.00043 -0.00001 0.00042 0.03971 D39 -3.11878 0.00001 0.00017 0.00014 0.00031 -3.11848 D40 -2.09904 0.00000 0.00003 -0.00019 -0.00016 -2.09920 D41 -3.12382 0.00002 0.00025 -0.00009 0.00016 -3.12366 D42 0.00129 0.00001 0.00000 0.00005 0.00005 0.00134 D43 -0.08211 0.00000 0.00001 0.00001 0.00002 -0.08208 D44 0.83905 0.00000 -0.00042 -0.00010 -0.00052 0.83853 D45 -2.28683 0.00001 -0.00018 -0.00023 -0.00041 -2.28724 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-6.114058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(1,15) 3.1657 -DE/DX = -0.0001 ! ! R5 R(3,14) 3.1487 -DE/DX = 0.0001 ! ! R6 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R7 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5394 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5147 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2691 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.194 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.7275 -DE/DX = 0.0 ! ! A4 A(3,1,4) 122.5285 -DE/DX = 0.0 ! ! A5 A(3,1,15) 78.5185 -DE/DX = 0.0 ! ! A6 A(4,1,15) 66.5796 -DE/DX = 0.0 ! ! A7 A(1,3,14) 100.9687 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.8981 -DE/DX = 0.0 ! ! A9 A(1,4,6) 127.0866 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.0058 -DE/DX = 0.0 ! ! A11 A(4,6,7) 109.1844 -DE/DX = 0.0 ! ! A12 A(4,6,8) 107.3304 -DE/DX = 0.0 ! ! A13 A(4,6,9) 116.384 -DE/DX = 0.0 ! ! A14 A(7,6,8) 106.0182 -DE/DX = 0.0 ! ! A15 A(7,6,9) 109.4352 -DE/DX = 0.0 ! ! A16 A(8,6,9) 107.9748 -DE/DX = 0.0 ! ! A17 A(6,9,10) 109.3685 -DE/DX = 0.0 ! ! A18 A(6,9,11) 108.0046 -DE/DX = 0.0 ! ! A19 A(6,9,12) 116.4435 -DE/DX = 0.0 ! ! A20 A(10,9,11) 106.0325 -DE/DX = 0.0 ! ! A21 A(10,9,12) 109.1489 -DE/DX = 0.0 ! ! A22 A(11,9,12) 107.3285 -DE/DX = 0.0 ! ! A23 A(9,12,13) 113.9853 -DE/DX = 0.0 ! ! A24 A(9,12,14) 127.1347 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.8699 -DE/DX = 0.0 ! ! A26 A(3,14,12) 66.3248 -DE/DX = 0.0 ! ! A27 A(3,14,15) 79.3851 -DE/DX = 0.0 ! ! A28 A(3,14,16) 127.1321 -DE/DX = 0.0 ! ! A29 A(12,14,15) 122.6096 -DE/DX = 0.0 ! ! A30 A(12,14,16) 121.1636 -DE/DX = 0.0 ! ! A31 A(15,14,16) 116.2205 -DE/DX = 0.0 ! ! A32 A(1,15,14) 99.9868 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -131.3218 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) 47.6339 -DE/DX = 0.0 ! ! D3 D(15,1,3,14) -4.7334 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 0.0931 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -178.71 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -178.8122 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 2.3848 -DE/DX = 0.0 ! ! D8 D(15,1,4,5) -121.0572 -DE/DX = 0.0 ! ! D9 D(15,1,4,6) 60.1397 -DE/DX = 0.0 ! ! D10 D(2,1,15,14) 128.4306 -DE/DX = 0.0 ! ! D11 D(3,1,15,14) 13.9828 -DE/DX = 0.0 ! ! D12 D(4,1,15,14) -119.3271 -DE/DX = 0.0 ! ! D13 D(1,3,14,12) -118.8475 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 14.0631 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 129.0199 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -122.3859 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 123.1178 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 2.0765 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 58.7612 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -55.7351 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -176.7764 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 48.5261 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 163.4919 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -75.7492 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 172.8601 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -72.1741 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 48.5848 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -72.1722 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 42.7936 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 163.5525 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -177.8129 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 1.0055 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 57.7995 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -123.3822 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -56.6947 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 122.1236 -DE/DX = 0.0 ! ! D37 D(9,12,14,3) 60.9668 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 2.251 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -178.6931 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) -120.266 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -178.9818 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 0.074 -DE/DX = 0.0 ! ! D43 D(3,14,15,1) -4.7045 -DE/DX = 0.0 ! ! D44 D(12,14,15,1) 48.074 -DE/DX = 0.0 ! ! D45 D(16,14,15,1) -131.0255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504971 -0.368894 0.714645 2 1 0 3.301906 -1.082974 0.628095 3 1 0 2.311453 0.009086 1.698875 4 6 0 1.800188 -0.003704 -0.334737 5 1 0 2.032896 -0.435169 -1.293854 6 6 0 0.671872 1.006427 -0.370796 7 1 0 -0.224195 0.527232 -0.755487 8 1 0 0.941571 1.767529 -1.099419 9 6 0 0.344654 1.714176 0.956483 10 1 0 1.263179 2.084274 1.403487 11 1 0 -0.254605 2.593166 0.729957 12 6 0 -0.416068 0.902138 1.984271 13 1 0 -0.656278 1.446700 2.882050 14 6 0 -0.812041 -0.347803 1.874289 15 1 0 -0.592458 -0.949849 1.015029 16 1 0 -1.366613 -0.826011 2.659357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073548 0.000000 3 H 1.071926 1.822131 0.000000 4 C 1.315784 2.084952 2.096935 0.000000 5 H 2.064295 2.392472 3.038319 1.077135 0.000000 6 C 2.535733 3.504348 2.822491 1.514847 2.186920 7 H 3.226868 4.115877 3.566774 2.134724 2.512074 8 H 3.209260 4.084219 3.577590 2.111688 2.465902 9 C 3.010753 4.083776 2.706802 2.595562 3.540320 10 H 2.834534 3.845659 2.343616 2.769378 3.770372 11 H 4.048369 5.115970 3.768412 3.478430 4.301079 12 C 3.429277 4.427551 2.884157 3.333187 4.304871 13 H 4.241170 5.210257 3.503436 4.299490 5.311427 14 C 3.513942 4.360967 3.148707 3.438304 4.258923 15 H 3.165724 3.915802 3.133672 2.905480 3.533882 16 H 4.356607 5.097757 3.892054 4.435021 5.228508 6 7 8 9 10 6 C 0.000000 7 H 1.086532 0.000000 8 H 1.087614 1.736558 0.000000 9 C 1.539368 2.159461 2.141469 0.000000 10 H 2.158583 3.049235 2.543285 1.086496 0.000000 11 H 2.141905 2.544711 2.336478 1.087680 1.736745 12 C 2.596312 2.771939 3.478682 1.514745 2.134157 13 H 3.541022 3.776744 4.302110 2.186599 2.505387 14 C 3.012697 2.833191 4.048792 2.536152 3.231592 15 H 2.710362 2.334977 3.769387 2.824648 3.577736 16 H 4.085962 3.846758 5.116890 3.504392 4.118589 11 12 13 14 15 11 H 0.000000 12 C 2.111623 0.000000 13 H 2.471281 1.077152 0.000000 14 C 3.204610 1.315766 2.063997 0.000000 15 H 3.570485 2.097713 3.038633 1.071916 0.000000 16 H 4.080431 2.084652 2.391524 1.073576 1.821666 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 -1.657119 -1.000688 -0.570432 2 1 0 -2.468488 -1.701915 -0.620094 3 1 0 -0.870411 -1.133953 -1.286224 4 6 0 -1.633612 -0.048868 0.337737 5 1 0 -2.446536 0.019708 1.041066 6 6 0 -0.576226 1.021854 0.511666 7 1 0 -0.164977 0.957836 1.515322 8 1 0 -1.077947 1.985093 0.453784 9 6 0 0.572206 1.022056 -0.513398 10 1 0 0.159799 0.958449 -1.516567 11 1 0 1.074322 1.985165 -0.455536 12 6 0 1.629528 -0.048996 -0.342011 13 1 0 2.432915 0.010419 -1.057060 14 6 0 1.664524 -0.990915 0.576032 15 1 0 0.889740 -1.114847 1.306343 16 1 0 2.475774 -1.692614 0.621400 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944638 2.5961879 2.1657655 ********************************************************************** 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 -- -11.17062 -11.17044 -11.16870 -11.16845 -11.15257 Alpha occ. eigenvalues -- -11.15238 -1.09939 -1.04289 -0.97394 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.72001 -0.65806 -0.64877 -0.59785 Alpha occ. eigenvalues -- -0.58969 -0.54560 -0.53767 -0.49746 -0.47441 Alpha occ. eigenvalues -- -0.45867 -0.36995 -0.34767 Alpha virt. eigenvalues -- 0.19448 0.19972 0.26776 0.29711 0.31367 Alpha virt. eigenvalues -- 0.32284 0.34368 0.36163 0.36924 0.38839 Alpha virt. eigenvalues -- 0.39058 0.39239 0.40767 0.51505 0.52369 Alpha virt. eigenvalues -- 0.58875 0.64712 0.85310 0.90940 0.91949 Alpha virt. eigenvalues -- 0.94937 0.99222 1.03980 1.05958 1.07810 Alpha virt. eigenvalues -- 1.09167 1.09419 1.11294 1.11759 1.15048 Alpha virt. eigenvalues -- 1.19448 1.21602 1.33696 1.33746 1.36437 Alpha virt. eigenvalues -- 1.37473 1.38150 1.40899 1.42927 1.43963 Alpha virt. eigenvalues -- 1.44882 1.48461 1.51466 1.63182 1.65929 Alpha virt. eigenvalues -- 1.70904 1.78127 1.99493 2.04426 2.26753 Alpha virt. eigenvalues -- 2.65513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203058 0.396980 0.396617 0.548302 -0.044950 -0.069885 2 H 0.396980 0.468724 -0.021440 -0.052331 -0.002724 0.002538 3 H 0.396617 -0.021440 0.454914 -0.049674 0.002265 -0.002900 4 C 0.548302 -0.052331 -0.049674 5.255695 0.403811 0.268397 5 H -0.044950 -0.002724 0.002265 0.403811 0.465898 -0.042412 6 C -0.069885 0.002538 -0.002900 0.268397 -0.042412 5.429344 7 H 0.000842 -0.000053 0.000043 -0.048600 -0.000328 0.382832 8 H 0.001090 -0.000058 0.000024 -0.050672 -0.000852 0.390308 9 C -0.003184 0.000013 -0.001365 -0.072191 0.002273 0.257420 10 H 0.002175 -0.000044 0.000020 -0.002242 0.000023 -0.042272 11 H -0.000033 0.000000 0.000095 0.003271 -0.000028 -0.041934 12 C -0.001597 0.000008 0.001331 0.003945 -0.000067 -0.072029 13 H 0.000025 0.000000 0.000029 -0.000069 0.000000 0.002272 14 C -0.002588 0.000035 0.001296 -0.001463 0.000023 -0.003140 15 H 0.001234 0.000009 0.000022 0.001274 0.000025 -0.001267 16 H 0.000033 0.000000 0.000010 0.000006 0.000000 0.000015 7 8 9 10 11 12 1 C 0.000842 0.001090 -0.003184 0.002175 -0.000033 -0.001597 2 H -0.000053 -0.000058 0.000013 -0.000044 0.000000 0.000008 3 H 0.000043 0.000024 -0.001365 0.000020 0.000095 0.001331 4 C -0.048600 -0.050672 -0.072191 -0.002242 0.003271 0.003945 5 H -0.000328 -0.000852 0.002273 0.000023 -0.000028 -0.000067 6 C 0.382832 0.390308 0.257420 -0.042272 -0.041934 -0.072029 7 H 0.509767 -0.028528 -0.042059 0.003377 -0.001047 -0.002313 8 H -0.028528 0.506845 -0.041977 -0.001082 -0.003287 0.003273 9 C -0.042059 -0.041977 5.429789 0.383009 0.390201 0.268111 10 H 0.003377 -0.001082 0.383009 0.509609 -0.028432 -0.048644 11 H -0.001047 -0.003287 0.390201 -0.028432 0.506541 -0.050669 12 C -0.002313 0.003273 0.268111 -0.048644 -0.050669 5.256050 13 H 0.000022 -0.000028 -0.042435 -0.000400 -0.000783 0.403814 14 C 0.002115 -0.000035 -0.069773 0.000913 0.001016 0.548308 15 H 0.000059 0.000091 -0.002904 0.000040 0.000026 -0.049577 16 H -0.000043 0.000000 0.002537 -0.000052 -0.000058 -0.052374 13 14 15 16 1 C 0.000025 -0.002588 0.001234 0.000033 2 H 0.000000 0.000035 0.000009 0.000000 3 H 0.000029 0.001296 0.000022 0.000010 4 C -0.000069 -0.001463 0.001274 0.000006 5 H 0.000000 0.000023 0.000025 0.000000 6 C 0.002272 -0.003140 -0.001267 0.000015 7 H 0.000022 0.002115 0.000059 -0.000043 8 H -0.000028 -0.000035 0.000091 0.000000 9 C -0.042435 -0.069773 -0.002904 0.002537 10 H -0.000400 0.000913 0.000040 -0.000052 11 H -0.000783 0.001016 0.000026 -0.000058 12 C 0.403814 0.548308 -0.049577 -0.052374 13 H 0.465870 -0.044995 0.002265 -0.002733 14 C -0.044995 5.202501 0.396686 0.397028 15 H 0.002265 0.396686 0.455271 -0.021523 16 H -0.002733 0.397028 -0.021523 0.468751 Mulliken atomic charges: 1 1 C -0.428119 2 H 0.208342 3 H 0.218710 4 C -0.207459 5 H 0.217042 6 C -0.457290 7 H 0.223912 8 H 0.224888 9 C -0.457466 10 H 0.224001 11 H 0.225120 12 C -0.207570 13 H 0.217145 14 C -0.427928 15 H 0.218268 16 H 0.208402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001067 4 C 0.009583 6 C -0.008489 9 C -0.008345 12 C 0.009575 14 C -0.001258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0028 Y= 0.4553 Z= -0.0003 Tot= 0.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6997 YY= -38.4506 ZZ= -38.4928 XY= -0.0294 XZ= -2.1563 YZ= 0.0117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1520 YY= 0.0971 ZZ= 0.0549 XY= -0.0294 XZ= -2.1563 YZ= 0.0117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1370 YYY= 2.3590 ZZZ= 0.0389 XYY= -0.0107 XXY= -5.0060 XXZ= -0.0008 XZZ= 0.0956 YZZ= -0.5516 YYZ= -0.0378 XYZ= -3.3086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7981 YYYY= -243.1678 ZZZZ= -130.5908 XXXY= -0.2290 XXXZ= -19.6839 YYYX= 0.0389 YYYZ= 0.0810 ZZZX= -5.0561 ZZZY= -0.0466 XXYY= -117.4426 XXZZ= -111.0425 YYZZ= -63.4245 XXYZ= 0.0257 YYXZ= 4.3229 ZZXY= -0.0857 N-N= 2.237662416157D+02 E-N=-9.857905823696D+02 KE= 2.312703744263D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|ALF10|05-Mar-2013|0||# opt hf/3 -21g||Title Card Required||0,1|C,2.5049712393,-0.3688940794,0.71464526 02|H,3.3019055841,-1.0829739937,0.6280948617|H,2.3114530866,0.00908566 6,1.6988751236|C,1.8001875373,-0.0037041909,-0.3347372503|H,2.03289641 12,-0.435169236,-1.2938535079|C,0.6718724918,1.0064269205,-0.370796448 9|H,-0.2241945574,0.5272319205,-0.7554874828|H,0.9415712442,1.76752863 83,-1.0994188763|C,0.344654378,1.714176223,0.9564834163|H,1.2631793522 ,2.0842736739,1.4034874233|H,-0.2546049232,2.5931656235,0.7299568524|C ,-0.4160679905,0.9021375253,1.9842710537|H,-0.6562780164,1.4467002807, 2.8820498357|C,-0.8120407652,-0.347802581,1.8742885617|H,-0.5924579401 ,-0.9498492795,1.0150290724|H,-1.3666131417,-0.8260113012,2.6593567054 ||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6877143|RMSD=3.362e-009|R MSF=3.624e-005|Dipole=-0.0314307,0.1527519,-0.0881171|Quadrupole=-1.53 73801,0.3219681,1.2154119,-0.4436272,-0.2320273,0.5979833|PG=C01 [X(C6 H10)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:19:14 2013.