Entering Link 1 = C:\G09W\l1.exe PID= 3184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\ts_guess_two. chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- ts guess 2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.16437 -1.74756 -1.34953 C -0.01903 -2.63484 -1.31612 C -1.11484 -0.41415 -1.39738 C 1.26079 -2.25459 -1.33024 H -2.14287 -2.26097 -1.33227 H -0.27265 -3.70974 -1.27594 H -2.02487 0.19924 -1.42052 H -0.17408 0.15083 -1.41634 H 2.08205 -2.98242 -1.303 H 1.57376 -1.20336 -1.36969 C -0.29773 -0.57193 0.47977 H -0.21354 0.52301 0.49871 H -1.32877 -0.95045 0.48395 C 0.75952 -1.37185 0.45394 H 0.67533 -2.4668 0.435 H 1.79056 -0.99334 0.44976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4492 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3352 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1051 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.3408 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.006 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3352 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1051 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.3096 calculate D2E/DX2 analytically ! ! R9 R(2,15) 1.8912 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.0975 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0533 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.2991 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.9679 calculate D2E/DX2 analytically ! ! R15 R(4,9) 1.0977 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.0528 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.8719 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.245 calculate D2E/DX2 analytically ! ! R20 R(8,11) 2.033 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.0042 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.326 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.6579 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.5172 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.8248 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.6576 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 114.5173 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 119.8251 calculate D2E/DX2 analytically ! ! A7 A(1,3,7) 121.8736 calculate D2E/DX2 analytically ! ! A8 A(1,3,8) 123.1275 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 114.9989 calculate D2E/DX2 analytically ! ! A10 A(2,4,9) 121.8736 calculate D2E/DX2 analytically ! ! A11 A(2,4,10) 123.1267 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 114.9997 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 114.5476 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 122.725 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 122.7274 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 122.725 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 122.7274 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.5476 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.1137 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.8921 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.8922 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.1019 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,7) -179.9931 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,8) -0.0058 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,7) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,8) 179.9879 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,9) -179.9911 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,10) -0.0032 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,9) 0.0027 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,10) 179.9907 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164372 -1.747561 -1.349528 2 6 0 -0.019034 -2.634841 -1.316123 3 6 0 -1.114836 -0.414148 -1.397380 4 6 0 1.260789 -2.254588 -1.330244 5 1 0 -2.142871 -2.260967 -1.332271 6 1 0 -0.272651 -3.709739 -1.275937 7 1 0 -2.024874 0.199239 -1.420519 8 1 0 -0.174077 0.150830 -1.416342 9 1 0 2.082051 -2.982416 -1.303000 10 1 0 1.573765 -1.203361 -1.369690 11 6 0 -0.297726 -0.571933 0.479765 12 1 0 -0.213537 0.523014 0.498709 13 1 0 -1.328767 -0.950445 0.483950 14 6 0 0.759519 -1.371850 0.453941 15 1 0 0.675330 -2.466797 0.434997 16 1 0 1.790560 -0.993338 0.449755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449200 0.000000 3 C 1.335191 2.477673 0.000000 4 C 2.477670 1.335192 3.005881 0.000000 5 H 1.105144 2.156554 2.114672 3.403666 0.000000 6 H 2.156553 1.105143 3.403666 2.114675 2.366397 7 H 2.129680 3.473658 1.097701 4.101828 2.464615 8 H 2.142204 2.791782 1.097537 2.802194 3.114480 9 H 3.473657 2.129681 4.101828 1.097701 4.286177 10 H 2.791765 2.142199 2.802177 1.097538 3.864365 11 C 2.340831 2.749268 2.053348 2.921717 3.088830 12 H 3.078243 3.647396 2.299079 3.637826 3.850373 13 H 2.006007 2.791568 1.967939 3.420218 2.383043 14 C 2.663647 2.309635 2.803175 2.052758 3.522066 15 H 2.662016 1.891243 3.282631 1.871863 3.332846 16 H 3.540889 3.014546 3.491231 2.244952 4.500487 6 7 8 9 10 6 H 0.000000 7 H 4.286175 0.000000 8 H 3.864379 1.851434 0.000000 9 H 2.464620 5.196496 3.862666 0.000000 10 H 3.114478 3.862651 2.211552 1.851443 0.000000 11 C 3.595684 2.681198 2.032953 3.827796 2.705858 12 H 4.590105 2.658798 1.951280 4.561131 3.108976 13 H 3.438937 2.330953 2.481376 4.353823 3.453207 14 C 3.086029 3.706044 2.586139 2.725775 2.004249 15 H 2.317513 4.223954 3.316763 2.294637 2.379150 16 H 3.822786 4.413354 2.941298 2.667124 1.844313 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 H 1.098332 1.847982 0.000000 14 C 1.326010 2.130576 2.130592 0.000000 15 H 2.130576 3.119794 2.513588 1.098342 0.000000 16 H 2.130592 2.513588 3.119809 1.098332 1.847982 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 0.608219 -1.103871 -0.268925 2 6 0 -0.834411 -0.967560 -0.289386 3 6 0 1.434793 -0.502040 0.589741 4 6 0 -1.557636 -0.220979 0.548648 5 1 0 1.016772 -1.772588 -1.048185 6 1 0 -1.338749 -1.548613 -1.082710 7 1 0 2.521688 -0.650059 0.548526 8 1 0 1.088262 0.172039 1.383543 9 1 0 -2.651435 -0.163033 0.476577 10 1 0 -1.113616 0.376689 1.355015 11 6 0 0.821969 1.226267 -0.334185 12 1 0 1.471130 1.784603 0.353715 13 1 0 1.357268 0.586004 -1.048225 14 6 0 -0.500558 1.317767 -0.304969 15 1 0 -1.149719 0.759430 -0.992869 16 1 0 -1.035857 1.958029 0.409071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8772494 4.0806154 2.7208653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.5719024325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.453931690 A.U. after 14 cycles Convg = 0.8691D-08 -V/T = 1.9993 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.06D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.79D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.52D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.99D-07 7.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-09 7.28D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 8.09D-12 3.34D-07. Inverted reduced A of dimension 232 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.18614 -11.18388 -11.16323 -11.16057 -11.14834 Alpha occ. eigenvalues -- -11.14424 -1.13640 -1.02500 -1.00580 -0.84967 Alpha occ. eigenvalues -- -0.79050 -0.72057 -0.68219 -0.66014 -0.60928 Alpha occ. eigenvalues -- -0.58900 -0.57677 -0.52679 -0.49421 -0.47330 Alpha occ. eigenvalues -- -0.45261 -0.29478 -0.27962 Alpha virt. eigenvalues -- 0.11945 0.20584 0.24939 0.25869 0.30370 Alpha virt. eigenvalues -- 0.30879 0.31840 0.32759 0.34708 0.37471 Alpha virt. eigenvalues -- 0.39275 0.41030 0.44796 0.51224 0.57382 Alpha virt. eigenvalues -- 0.59618 0.68065 0.83090 0.88784 0.93063 Alpha virt. eigenvalues -- 0.97381 0.99197 1.02657 1.04410 1.06873 Alpha virt. eigenvalues -- 1.07016 1.08713 1.17590 1.20139 1.20771 Alpha virt. eigenvalues -- 1.23613 1.28937 1.29457 1.31019 1.34656 Alpha virt. eigenvalues -- 1.36320 1.38476 1.39252 1.39650 1.42047 Alpha virt. eigenvalues -- 1.46047 1.60004 1.65212 1.67867 1.70743 Alpha virt. eigenvalues -- 1.82931 1.95451 2.00633 2.10878 2.39667 Alpha virt. eigenvalues -- 2.49459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385035 0.435359 0.494589 -0.094573 0.403859 -0.035192 2 C 0.435359 5.415798 -0.094314 0.493840 -0.035873 0.403299 3 C 0.494589 -0.094314 5.447380 -0.007456 -0.040577 0.002031 4 C -0.094573 0.493840 -0.007456 5.474669 0.002096 -0.041000 5 H 0.403859 -0.035873 -0.040577 0.002096 0.448357 -0.001273 6 H -0.035192 0.403299 0.002031 -0.041000 -0.001273 0.445024 7 H -0.048801 0.002422 0.392393 -0.000101 -0.002031 -0.000033 8 H -0.049947 0.000855 0.414407 0.002025 0.001676 0.000034 9 H 0.002393 -0.048791 -0.000104 0.392811 -0.000033 -0.002013 10 H 0.000978 -0.049967 0.002008 0.414744 0.000039 0.001660 11 C -0.132607 -0.042328 -0.094282 -0.027541 0.001230 0.000711 12 H 0.002448 0.000594 -0.005050 0.000625 -0.000071 -0.000004 13 H -0.043993 0.001026 -0.054127 0.002421 0.000930 -0.000062 14 C -0.062568 -0.144995 -0.038831 -0.107571 0.000796 0.001385 15 H -0.000675 -0.061405 0.003405 -0.067996 -0.000056 0.001260 16 H 0.001230 0.002505 0.001090 -0.009686 -0.000007 -0.000087 7 8 9 10 11 12 1 C -0.048801 -0.049947 0.002393 0.000978 -0.132607 0.002448 2 C 0.002422 0.000855 -0.048791 -0.049967 -0.042328 0.000594 3 C 0.392393 0.414407 -0.000104 0.002008 -0.094282 -0.005050 4 C -0.000101 0.002025 0.392811 0.414744 -0.027541 0.000625 5 H -0.002031 0.001676 -0.000033 0.000039 0.001230 -0.000071 6 H -0.000033 0.000034 -0.002013 0.001660 0.000711 -0.000004 7 H 0.451268 -0.020916 0.000001 -0.000067 -0.000763 -0.000225 8 H -0.020916 0.453577 -0.000064 0.004500 -0.040304 -0.005857 9 H 0.000001 -0.000064 0.447457 -0.020407 0.000602 -0.000007 10 H -0.000067 0.004500 -0.020407 0.449663 -0.008242 0.000315 11 C -0.000763 -0.040304 0.000602 -0.008242 5.596721 0.390447 12 H -0.000225 -0.005857 -0.000007 0.000315 0.390447 0.477930 13 H -0.000887 0.001954 -0.000015 -0.000013 0.427072 -0.023140 14 C 0.000999 -0.012187 -0.000920 -0.042251 0.508875 -0.048591 15 H -0.000031 0.000022 -0.000761 0.001037 -0.045046 0.001954 16 H -0.000012 0.000499 0.000048 -0.007584 -0.047629 -0.001684 13 14 15 16 1 C -0.043993 -0.062568 -0.000675 0.001230 2 C 0.001026 -0.144995 -0.061405 0.002505 3 C -0.054127 -0.038831 0.003405 0.001090 4 C 0.002421 -0.107571 -0.067996 -0.009686 5 H 0.000930 0.000796 -0.000056 -0.000007 6 H -0.000062 0.001385 0.001260 -0.000087 7 H -0.000887 0.000999 -0.000031 -0.000012 8 H 0.001954 -0.012187 0.000022 0.000499 9 H -0.000015 -0.000920 -0.000761 0.000048 10 H -0.000013 -0.042251 0.001037 -0.007584 11 C 0.427072 0.508875 -0.045046 -0.047629 12 H -0.023140 -0.048591 0.001954 -0.001684 13 H 0.477519 -0.045872 -0.002749 0.001917 14 C -0.045872 5.644161 0.436216 0.389844 15 H -0.002749 0.436216 0.485213 -0.022439 16 H 0.001917 0.389844 -0.022439 0.486652 Mulliken atomic charges: 1 1 C -0.257535 2 C -0.278025 3 C -0.422561 4 C -0.427308 5 H 0.220938 6 H 0.224261 7 H 0.226784 8 H 0.249728 9 H 0.229804 10 H 0.253587 11 C -0.486917 12 H 0.210316 13 H 0.258020 14 C -0.478488 15 H 0.272052 16 H 0.205343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036596 2 C -0.053764 3 C 0.053951 4 C 0.056082 11 C -0.018581 14 C -0.001092 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.550056 2 C -0.566566 3 C -0.832189 4 C -0.843025 5 H 0.532252 6 H 0.537819 7 H 0.601678 8 H 0.327284 9 H 0.614102 10 H 0.329409 11 C -0.851901 12 H 0.463686 13 H 0.310604 14 C -0.810552 15 H 0.301736 16 H 0.435718 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017804 2 C -0.028747 3 C 0.096773 4 C 0.100487 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.077611 12 H 0.000000 13 H 0.000000 14 C -0.073097 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 542.6630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0262 Y= -0.0259 Z= 0.5673 Tot= 0.5685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1578 YY= -45.0875 ZZ= -39.8681 XY= -0.9102 XZ= 0.5512 YZ= 6.1605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5466 YY= -5.3830 ZZ= -0.1637 XY= -0.9102 XZ= 0.5512 YZ= 6.1605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4421 YYY= -3.2304 ZZZ= 1.0471 XYY= 0.2499 XXY= -0.2914 XXZ= 0.9161 XZZ= -0.0597 YZZ= -1.0643 YYZ= 1.6598 XYZ= -0.1985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.3479 YYYY= -316.3267 ZZZZ= -112.7950 XXXY= -4.4565 XXXZ= 2.5428 YYYX= -2.1006 YYYZ= 24.1089 ZZZX= 1.0718 ZZZY= 12.9967 XXYY= -108.2297 XXZZ= -76.8839 YYZZ= -69.0326 XXYZ= 8.4626 YYXZ= 0.7612 ZZXY= -0.5164 N-N= 2.375719024325D+02 E-N=-1.013370169812D+03 KE= 2.316245663292D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.142 -1.429 53.279 0.671 12.377 42.136 Calling FoFJK, ICntrl= 100147 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 -0.009809904 -0.060549404 -0.065454811 2 6 -0.055039874 -0.026027697 -0.074528678 3 6 0.009088267 0.025159590 -0.034850254 4 6 0.021118451 0.013521355 -0.048966894 5 1 0.016485909 0.012515474 0.000336434 6 1 0.008064965 0.018922474 0.000503067 7 1 0.013448030 -0.010455499 0.004294747 8 1 -0.021329836 -0.010575053 -0.030778078 9 1 -0.013461821 0.010569579 0.006331666 10 1 -0.004488370 -0.024914209 -0.032365253 11 6 -0.032936293 0.035552592 0.052240318 12 1 0.001684646 -0.017527813 0.012701751 13 1 0.032700189 0.013815263 0.050323978 14 6 0.047374778 -0.019115580 0.076697959 15 1 0.005025740 0.041672046 0.064143041 16 1 -0.017924877 -0.002563118 0.019371007 ------------------------------------------------------------------- Cartesian Forces: Max 0.076697959 RMS 0.032715426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045879521 RMS 0.019850393 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07913 0.00081 0.01371 0.01852 0.02157 Eigenvalues --- 0.02302 0.02425 0.02546 0.03461 0.03514 Eigenvalues --- 0.03971 0.04240 0.04412 0.04733 0.04991 Eigenvalues --- 0.09968 0.11047 0.11523 0.11878 0.12459 Eigenvalues --- 0.12704 0.12960 0.14923 0.15347 0.15671 Eigenvalues --- 0.18762 0.21623 0.29258 0.31709 0.32484 Eigenvalues --- 0.33033 0.33207 0.33437 0.34411 0.34811 Eigenvalues --- 0.34997 0.35143 0.35915 0.36241 0.62536 Eigenvalues --- 0.66113 0.671531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.46941 0.42312 -0.30647 0.28100 -0.25239 D10 R1 A4 A1 R24 1 0.24475 0.20833 0.15345 0.14571 -0.14263 RFO step: Lambda0=1.453989112D-03 Lambda=-9.24118801D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03712379 RMS(Int)= 0.00066028 Iteration 2 RMS(Cart)= 0.00093285 RMS(Int)= 0.00019009 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00019009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73859 -0.03915 0.00000 -0.02053 -0.02041 2.71818 R2 2.52314 -0.00460 0.00000 -0.00128 -0.00127 2.52188 R3 2.08842 -0.02041 0.00000 -0.02071 -0.02071 2.06771 R4 4.42353 0.03883 0.00000 0.10027 0.10017 4.52369 R5 3.79080 0.02149 0.00000 0.08666 0.08713 3.87794 R6 2.52315 -0.01290 0.00000 -0.00276 -0.00274 2.52040 R7 2.08842 -0.02024 0.00000 -0.02058 -0.02058 2.06784 R8 4.36458 0.04241 0.00000 0.10296 0.10279 4.46737 R9 3.57393 0.04588 0.00000 0.11492 0.11516 3.68909 R10 2.07435 -0.01708 0.00000 -0.01638 -0.01638 2.05798 R11 2.07404 -0.03004 0.00000 -0.02478 -0.02478 2.04926 R12 3.88027 0.01670 0.00000 0.07135 0.07149 3.95175 R13 4.34463 0.01828 0.00000 0.05151 0.05131 4.39594 R14 3.71887 0.01903 0.00000 0.06707 0.06675 3.78562 R15 2.07435 -0.01692 0.00000 -0.01651 -0.01651 2.05785 R16 2.07405 -0.03081 0.00000 -0.02488 -0.02500 2.04905 R17 3.87915 -0.00058 0.00000 0.05534 0.05503 3.93418 R18 3.53731 0.03506 0.00000 0.09581 0.09539 3.63269 R19 4.24234 0.02128 0.00000 0.05177 0.05190 4.29424 R20 3.84172 0.02725 0.00000 0.07207 0.07207 3.91379 R21 3.78748 0.02982 0.00000 0.07815 0.07868 3.86616 R22 2.07557 -0.02536 0.00000 -0.02048 -0.02040 2.05517 R23 2.07555 -0.03785 0.00000 -0.03167 -0.03158 2.04397 R24 2.50580 0.02432 0.00000 0.00843 0.00831 2.51410 R25 2.07557 -0.04118 0.00000 -0.03289 -0.03280 2.04276 R26 2.07555 -0.02656 0.00000 -0.02046 -0.02051 2.05503 A1 2.19314 -0.02733 0.00000 -0.01875 -0.01880 2.17435 A2 1.99870 0.01721 0.00000 0.01709 0.01705 2.01575 A3 2.09134 0.01011 0.00000 0.00167 0.00164 2.09297 A4 2.19314 -0.02613 0.00000 -0.01928 -0.01943 2.17371 A5 1.99870 0.01673 0.00000 0.01720 0.01724 2.01594 A6 2.09134 0.00939 0.00000 0.00208 0.00212 2.09346 A7 2.12709 0.00194 0.00000 -0.00032 -0.00033 2.12676 A8 2.14898 -0.00652 0.00000 -0.00495 -0.00496 2.14402 A9 2.00711 0.00457 0.00000 0.00528 0.00527 2.01238 A10 2.12709 0.00397 0.00000 0.00045 0.00055 2.12765 A11 2.14897 -0.01044 0.00000 -0.00589 -0.00612 2.14285 A12 2.00712 0.00647 0.00000 0.00545 0.00555 2.01268 A13 1.99923 -0.00071 0.00000 0.00469 0.00491 2.00414 A14 2.14196 0.00662 0.00000 0.00822 0.00830 2.15025 A15 2.14200 -0.00591 0.00000 -0.01292 -0.01321 2.12879 A16 2.14196 -0.00931 0.00000 -0.01325 -0.01359 2.12837 A17 2.14200 0.01054 0.00000 0.00914 0.00934 2.15133 A18 1.99923 -0.00123 0.00000 0.00411 0.00419 2.00342 D1 -0.00199 -0.00488 0.00000 -0.00242 -0.00216 -0.00415 D2 3.13971 -0.00884 0.00000 -0.01583 -0.01560 3.12411 D3 3.13971 0.00296 0.00000 0.01363 0.01377 -3.12971 D4 -0.00178 -0.00100 0.00000 0.00021 0.00033 -0.00145 D5 -3.14147 0.00755 0.00000 0.01502 0.01490 -3.12658 D6 -0.00010 0.00937 0.00000 0.02238 0.02226 0.02216 D7 0.00001 -0.00067 0.00000 -0.00181 -0.00169 -0.00168 D8 3.14138 0.00115 0.00000 0.00555 0.00568 -3.13613 D9 -3.14144 -0.00800 0.00000 -0.01415 -0.01411 3.12764 D10 -0.00006 -0.00751 0.00000 -0.01972 -0.01926 -0.01931 D11 0.00005 -0.00384 0.00000 -0.00007 -0.00011 -0.00007 D12 3.14143 -0.00336 0.00000 -0.00565 -0.00526 3.13617 D13 3.14159 0.00594 0.00000 0.01179 0.01161 -3.12998 D14 0.00000 -0.00248 0.00000 -0.00081 -0.00092 -0.00092 D15 0.00000 0.01529 0.00000 0.01333 0.01319 0.01319 D16 3.14159 0.00687 0.00000 0.00073 0.00066 -3.14093 Item Value Threshold Converged? Maximum Force 0.045880 0.000450 NO RMS Force 0.019850 0.000300 NO Maximum Displacement 0.109416 0.001800 NO RMS Displacement 0.037548 0.001200 NO Predicted change in Energy=-3.425179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172861 -1.762541 -1.371671 2 6 0 -0.033721 -2.640039 -1.334910 3 6 0 -1.101858 -0.430707 -1.417663 4 6 0 1.235996 -2.231947 -1.346763 5 1 0 -2.148864 -2.256397 -1.343947 6 1 0 -0.263581 -3.708554 -1.281680 7 1 0 -1.994941 0.192381 -1.430328 8 1 0 -0.160900 0.107279 -1.451475 9 1 0 2.066805 -2.934675 -1.304652 10 1 0 1.515864 -1.185913 -1.403433 11 6 0 -0.285670 -0.566895 0.502835 12 1 0 -0.206015 0.517720 0.508294 13 1 0 -1.297919 -0.947994 0.507704 14 6 0 0.771196 -1.374922 0.492717 15 1 0 0.668428 -2.450892 0.476782 16 1 0 1.797307 -1.014806 0.488276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438400 0.000000 3 C 1.334519 2.455385 0.000000 4 C 2.454293 1.333740 2.952127 0.000000 5 H 1.094186 2.149673 2.105897 3.384949 0.000000 6 H 2.149850 1.094255 3.386072 2.105549 2.380531 7 H 2.121551 3.446461 1.089035 4.040211 2.455130 8 H 2.127596 2.752730 1.084423 2.726584 3.090393 9 H 3.445842 2.121306 4.040180 1.088965 4.270067 10 H 2.750047 2.126122 2.724520 1.084309 3.818339 11 C 2.393836 2.781854 2.091177 2.916998 3.120338 12 H 3.109446 3.660400 2.326233 3.616807 3.860205 13 H 2.052115 2.802934 2.003263 3.392390 2.421701 14 C 2.721315 2.364029 2.837151 2.081878 3.560489 15 H 2.698324 1.952183 3.286942 1.922339 3.360062 16 H 3.583352 3.052549 3.518371 2.272415 4.524473 6 7 8 9 10 6 H 0.000000 7 H 4.270480 0.000000 8 H 3.820989 1.836137 0.000000 9 H 2.455630 5.127578 3.773290 0.000000 10 H 3.089494 3.771760 2.118063 1.836155 0.000000 11 C 3.613171 2.689837 2.071088 3.795726 2.694915 12 H 4.590067 2.657886 2.002796 4.513482 3.085762 13 H 3.448542 2.354201 2.498959 4.307309 3.409755 14 C 3.108873 3.715650 2.616411 2.709607 2.045883 15 H 2.354261 4.209216 3.309109 2.315818 2.419407 16 H 3.825740 4.418087 2.975951 2.640666 1.920169 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 1.081623 1.827723 0.000000 14 C 1.330405 2.130088 2.112754 0.000000 15 H 2.111973 3.094883 2.475113 1.080984 0.000000 16 H 2.130642 2.522367 3.096009 1.087478 1.826703 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 0.616289 -1.116219 -0.291311 2 6 0 -0.816671 -0.992067 -0.305649 3 6 0 1.420147 -0.512219 0.586149 4 6 0 -1.521158 -0.261106 0.559369 5 1 0 1.042344 -1.746004 -1.078135 6 1 0 -1.329075 -1.539377 -1.102697 7 1 0 2.502462 -0.626676 0.547543 8 1 0 1.049006 0.117736 1.387015 9 1 0 -2.606050 -0.187373 0.500905 10 1 0 -1.061542 0.295068 1.368782 11 6 0 0.802110 1.270266 -0.315959 12 1 0 1.442170 1.804938 0.382047 13 1 0 1.327514 0.658492 -1.036786 14 6 0 -0.525534 1.353953 -0.297680 15 1 0 -1.142901 0.805033 -0.994869 16 1 0 -1.075032 1.962513 0.416683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6907047 4.1606230 2.7066758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1506308891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.488252332 A.U. after 12 cycles Convg = 0.8544D-08 -V/T = 1.9990 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 -0.008728969 -0.046410127 -0.056130444 2 6 -0.042361835 -0.022044538 -0.063939797 3 6 0.004290578 0.017182097 -0.029117558 4 6 0.015918362 0.008022816 -0.039503309 5 1 0.010788725 0.008665485 0.000458265 6 1 0.005665037 0.012554388 0.000571639 7 1 0.008719505 -0.007128891 0.003266785 8 1 -0.013881054 -0.005603202 -0.026841702 9 1 -0.009141283 0.006769360 0.004521497 10 1 -0.001192748 -0.015984243 -0.028206503 11 6 -0.018467331 0.026001792 0.045149451 12 1 0.002529335 -0.010178480 0.011584174 13 1 0.020674166 0.010146679 0.044512257 14 6 0.031764044 -0.009119547 0.061893001 15 1 0.004342591 0.026990651 0.055618296 16 1 -0.010919123 0.000135762 0.016163949 ------------------------------------------------------------------- Cartesian Forces: Max 0.063939797 RMS 0.025985195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038224517 RMS 0.014645820 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07954 0.00084 0.01371 0.01853 0.02160 Eigenvalues --- 0.02301 0.02425 0.02546 0.03407 0.03476 Eigenvalues --- 0.03767 0.04241 0.04387 0.04725 0.04965 Eigenvalues --- 0.09909 0.11044 0.11524 0.11886 0.12455 Eigenvalues --- 0.12702 0.12950 0.14919 0.15346 0.15667 Eigenvalues --- 0.18762 0.21607 0.29249 0.31710 0.32485 Eigenvalues --- 0.33054 0.33211 0.33439 0.34414 0.34820 Eigenvalues --- 0.34995 0.35145 0.35898 0.36314 0.62542 Eigenvalues --- 0.66087 0.671371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.47364 0.42215 -0.30539 0.28144 -0.24963 D10 R1 A4 A1 R24 1 0.23887 0.20787 0.15539 0.14649 -0.14137 RFO step: Lambda0=3.311794968D-04 Lambda=-6.93782389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.03091039 RMS(Int)= 0.00038552 Iteration 2 RMS(Cart)= 0.00051389 RMS(Int)= 0.00011475 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00011475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71818 -0.02521 0.00000 -0.01545 -0.01537 2.70281 R2 2.52188 -0.00200 0.00000 0.00207 0.00205 2.52393 R3 2.06771 -0.01352 0.00000 -0.01391 -0.01391 2.05380 R4 4.52369 0.03136 0.00000 0.09470 0.09464 4.61833 R5 3.87794 0.02149 0.00000 0.10333 0.10361 3.98155 R6 2.52040 -0.00695 0.00000 0.00169 0.00169 2.52209 R7 2.06784 -0.01342 0.00000 -0.01385 -0.01385 2.05399 R8 4.46737 0.03362 0.00000 0.09601 0.09598 4.56335 R9 3.68909 0.03822 0.00000 0.12512 0.12524 3.81433 R10 2.05798 -0.01127 0.00000 -0.01101 -0.01101 2.04697 R11 2.04926 -0.01942 0.00000 -0.01531 -0.01533 2.03393 R12 3.95175 0.01448 0.00000 0.05614 0.05618 4.00793 R13 4.39594 0.01476 0.00000 0.05071 0.05058 4.44653 R14 3.78562 0.01668 0.00000 0.07017 0.06995 3.85557 R15 2.05785 -0.01117 0.00000 -0.01102 -0.01102 2.04682 R16 2.04905 -0.02014 0.00000 -0.01548 -0.01556 2.03349 R17 3.93418 0.00236 0.00000 0.04587 0.04566 3.97984 R18 3.63269 0.02851 0.00000 0.09453 0.09428 3.72698 R19 4.29424 0.01720 0.00000 0.05155 0.05159 4.34584 R20 3.91379 0.02236 0.00000 0.07600 0.07606 3.98985 R21 3.86616 0.02541 0.00000 0.08281 0.08312 3.94928 R22 2.05517 -0.01639 0.00000 -0.01297 -0.01291 2.04226 R23 2.04397 -0.02415 0.00000 -0.01769 -0.01762 2.02635 R24 2.51410 0.01606 0.00000 0.00803 0.00795 2.52205 R25 2.04276 -0.02622 0.00000 -0.01884 -0.01879 2.02398 R26 2.05503 -0.01733 0.00000 -0.01289 -0.01291 2.04212 A1 2.17435 -0.01823 0.00000 -0.01404 -0.01410 2.16024 A2 2.01575 0.01198 0.00000 0.01419 0.01411 2.02987 A3 2.09297 0.00616 0.00000 -0.00046 -0.00053 2.09244 A4 2.17371 -0.01775 0.00000 -0.01408 -0.01416 2.15955 A5 2.01594 0.01182 0.00000 0.01400 0.01394 2.02988 A6 2.09346 0.00588 0.00000 -0.00017 -0.00023 2.09323 A7 2.12676 0.00106 0.00000 -0.00121 -0.00125 2.12551 A8 2.14402 -0.00411 0.00000 -0.00183 -0.00190 2.14213 A9 2.01238 0.00304 0.00000 0.00294 0.00290 2.01528 A10 2.12765 0.00250 0.00000 -0.00112 -0.00110 2.12655 A11 2.14285 -0.00686 0.00000 -0.00153 -0.00167 2.14117 A12 2.01268 0.00436 0.00000 0.00258 0.00259 2.01527 A13 2.00414 0.00051 0.00000 0.00711 0.00721 2.01135 A14 2.15025 0.00453 0.00000 0.00370 0.00372 2.15397 A15 2.12879 -0.00506 0.00000 -0.01083 -0.01103 2.11775 A16 2.12837 -0.00721 0.00000 -0.00984 -0.01000 2.11837 A17 2.15133 0.00721 0.00000 0.00371 0.00380 2.15513 A18 2.00342 -0.00004 0.00000 0.00619 0.00625 2.00967 D1 -0.00415 -0.00266 0.00000 -0.00055 -0.00044 -0.00458 D2 3.12411 -0.00688 0.00000 -0.02195 -0.02187 3.10224 D3 -3.12971 0.00381 0.00000 0.02182 0.02191 -3.10780 D4 -0.00145 -0.00041 0.00000 0.00042 0.00047 -0.00097 D5 -3.12658 0.00606 0.00000 0.01829 0.01819 -3.10839 D6 0.02216 0.00889 0.00000 0.03705 0.03690 0.05906 D7 -0.00168 -0.00064 0.00000 -0.00489 -0.00480 -0.00648 D8 -3.13613 0.00219 0.00000 0.01387 0.01391 -3.12222 D9 3.12764 -0.00648 0.00000 -0.01816 -0.01810 3.10954 D10 -0.01931 -0.00701 0.00000 -0.03499 -0.03468 -0.05399 D11 -0.00007 -0.00211 0.00000 0.00403 0.00397 0.00391 D12 3.13617 -0.00264 0.00000 -0.01279 -0.01260 3.12357 D13 -3.12998 0.00269 0.00000 -0.00706 -0.00719 -3.13717 D14 -0.00092 -0.00172 0.00000 -0.00029 -0.00035 -0.00127 D15 0.01319 0.00994 0.00000 0.00794 0.00786 0.02105 D16 -3.14093 0.00554 0.00000 0.01471 0.01470 -3.12623 Item Value Threshold Converged? Maximum Force 0.038225 0.000450 NO RMS Force 0.014646 0.000300 NO Maximum Displacement 0.083080 0.001800 NO RMS Displacement 0.031073 0.001200 NO Predicted change in Energy=-2.589158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180370 -1.775805 -1.396535 2 6 0 -0.045624 -2.645587 -1.357908 3 6 0 -1.093762 -0.443488 -1.432164 4 6 0 1.217941 -2.215882 -1.358550 5 1 0 -2.155445 -2.254312 -1.358517 6 1 0 -0.256527 -3.709873 -1.292926 7 1 0 -1.975419 0.185811 -1.430312 8 1 0 -0.153514 0.077354 -1.487864 9 1 0 2.054607 -2.901187 -1.299189 10 1 0 1.477477 -1.174551 -1.437341 11 6 0 -0.275656 -0.560530 0.521100 12 1 0 -0.195541 0.517210 0.518955 13 1 0 -1.276673 -0.944625 0.537137 14 6 0 0.780824 -1.376027 0.522669 15 1 0 0.663468 -2.440618 0.520746 16 1 0 1.803478 -1.026790 0.520786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430266 0.000000 3 C 1.335605 2.439948 0.000000 4 C 2.438648 1.334632 2.913892 0.000000 5 H 1.086823 2.145796 2.100400 3.373604 0.000000 6 H 2.145889 1.086926 3.374852 2.100088 2.393502 7 H 2.116880 3.427268 1.083208 3.996351 2.447808 8 H 2.120608 2.728175 1.076311 2.675171 3.075895 9 H 3.426520 2.116542 3.996272 1.083133 4.259871 10 H 2.725312 2.118984 2.673154 1.076075 3.790807 11 C 2.443916 2.816211 2.120905 2.916179 3.152057 12 H 3.145936 3.680812 2.353000 3.604546 3.879106 13 H 2.106946 2.828418 2.040279 3.381245 2.465973 14 C 2.772985 2.414822 2.864450 2.106042 3.596098 15 H 2.741839 2.018456 3.300037 1.972232 3.393024 16 H 3.624982 3.093408 3.542352 2.299717 4.551007 6 7 8 9 10 6 H 0.000000 7 H 4.260261 0.000000 8 H 3.793640 1.826038 0.000000 9 H 2.448541 5.078174 3.712560 0.000000 10 H 3.074977 3.711216 2.056684 1.825770 0.000000 11 C 3.634476 2.693367 2.111339 3.771239 2.699257 12 H 4.599443 2.660345 2.054888 4.478197 3.080283 13 H 3.469355 2.374234 2.531118 4.277575 3.396582 14 C 3.133579 3.721605 2.650952 2.695886 2.089870 15 H 2.397250 4.203389 3.322975 2.336569 2.469746 16 H 3.838243 4.422358 3.013906 2.624640 1.990571 11 12 13 14 15 11 C 0.000000 12 H 1.080717 0.000000 13 H 1.072297 1.818279 0.000000 14 C 1.334611 2.130176 2.102287 0.000000 15 H 2.101591 3.080041 2.449982 1.071042 0.000000 16 H 2.130774 2.525870 3.081290 1.080645 1.816187 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 0.625446 -1.129861 -0.305748 2 6 0 -0.800527 -1.019496 -0.314889 3 6 0 1.412085 -0.514545 0.581059 4 6 0 -1.493400 -0.293913 0.565280 5 1 0 1.067331 -1.727250 -1.098873 6 1 0 -1.318925 -1.541835 -1.114785 7 1 0 2.491401 -0.596458 0.539754 8 1 0 1.023373 0.073631 1.394322 9 1 0 -2.571845 -0.208340 0.512278 10 1 0 -1.027514 0.227540 1.383190 11 6 0 0.783545 1.308931 -0.301045 12 1 0 1.413172 1.831837 0.404709 13 1 0 1.305028 0.726407 -1.034898 14 6 0 -0.549028 1.382083 -0.291814 15 1 0 -1.141835 0.846345 -1.005043 16 1 0 -1.108914 1.968922 0.422287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330287 4.2186418 2.6834648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4659403055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.514321863 A.U. after 12 cycles Convg = 0.7240D-08 -V/T = 1.9990 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 -0.007535645 -0.035111918 -0.047962941 2 6 -0.031935299 -0.018152702 -0.054599414 3 6 0.001160619 0.011263640 -0.023878695 4 6 0.011547523 0.003914614 -0.031550394 5 1 0.006797208 0.005845246 0.000456696 6 1 0.003941612 0.008035703 0.000547408 7 1 0.005477996 -0.004711868 0.002429453 8 1 -0.008903103 -0.002513330 -0.023254147 9 1 -0.006022345 0.004175094 0.003178217 10 1 0.000638417 -0.010039860 -0.024487126 11 6 -0.009444118 0.018658265 0.038521810 12 1 0.002805910 -0.005402788 0.010397435 13 1 0.012803135 0.007857637 0.038915365 14 6 0.021214093 -0.002571775 0.049759357 15 1 0.003727652 0.017122079 0.047871879 16 1 -0.006273655 0.001631963 0.013655098 ------------------------------------------------------------------- Cartesian Forces: Max 0.054599414 RMS 0.020886360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031889694 RMS 0.011043548 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.08089 0.00079 0.01370 0.01852 0.02144 Eigenvalues --- 0.02302 0.02425 0.02545 0.03108 0.03471 Eigenvalues --- 0.03686 0.04239 0.04365 0.04723 0.04941 Eigenvalues --- 0.09829 0.11027 0.11504 0.11891 0.12442 Eigenvalues --- 0.12695 0.12936 0.14909 0.15340 0.15656 Eigenvalues --- 0.18755 0.21590 0.29243 0.31667 0.32482 Eigenvalues --- 0.33062 0.33205 0.33438 0.34414 0.34821 Eigenvalues --- 0.34988 0.35144 0.35869 0.36325 0.62523 Eigenvalues --- 0.66052 0.671021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.48031 0.42433 -0.30169 0.27874 -0.24305 D10 R1 A4 A1 R24 1 0.22983 0.20762 0.15727 0.14762 -0.13975 RFO step: Lambda0=6.372364153D-08 Lambda=-5.48165578D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02755528 RMS(Int)= 0.00031908 Iteration 2 RMS(Cart)= 0.00037112 RMS(Int)= 0.00009105 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70281 -0.01556 0.00000 -0.01318 -0.01313 2.68969 R2 2.52393 -0.00077 0.00000 0.00498 0.00497 2.52890 R3 2.05380 -0.00866 0.00000 -0.00844 -0.00844 2.04536 R4 4.61833 0.02516 0.00000 0.08561 0.08555 4.70389 R5 3.98155 0.02049 0.00000 0.11393 0.11411 4.09566 R6 2.52209 -0.00370 0.00000 0.00496 0.00496 2.52704 R7 2.05399 -0.00860 0.00000 -0.00841 -0.00841 2.04558 R8 4.56335 0.02676 0.00000 0.08818 0.08820 4.65155 R9 3.81433 0.03189 0.00000 0.13289 0.13297 3.94730 R10 2.04697 -0.00719 0.00000 -0.00676 -0.00676 2.04021 R11 2.03393 -0.01233 0.00000 -0.00857 -0.00859 2.02534 R12 4.00793 0.01228 0.00000 0.03792 0.03789 4.04582 R13 4.44653 0.01204 0.00000 0.04732 0.04727 4.49380 R14 3.85557 0.01448 0.00000 0.06984 0.06970 3.92526 R15 2.04682 -0.00712 0.00000 -0.00668 -0.00668 2.04015 R16 2.03349 -0.01291 0.00000 -0.00869 -0.00873 2.02475 R17 3.97984 0.00424 0.00000 0.03310 0.03295 4.01279 R18 3.72698 0.02312 0.00000 0.08848 0.08835 3.81533 R19 4.34584 0.01408 0.00000 0.05191 0.05194 4.39777 R20 3.98985 0.01845 0.00000 0.07600 0.07609 4.06594 R21 3.94928 0.02123 0.00000 0.08236 0.08253 4.03181 R22 2.04226 -0.01042 0.00000 -0.00763 -0.00761 2.03465 R23 2.02635 -0.01514 0.00000 -0.00840 -0.00835 2.01799 R24 2.52205 0.01058 0.00000 0.00931 0.00925 2.53130 R25 2.02398 -0.01630 0.00000 -0.00914 -0.00911 2.01487 R26 2.04212 -0.01116 0.00000 -0.00767 -0.00768 2.03444 A1 2.16024 -0.01160 0.00000 -0.01069 -0.01078 2.14947 A2 2.02987 0.00794 0.00000 0.01127 0.01115 2.04102 A3 2.09244 0.00348 0.00000 -0.00147 -0.00158 2.09086 A4 2.15955 -0.01140 0.00000 -0.01016 -0.01024 2.14931 A5 2.02988 0.00793 0.00000 0.01094 0.01083 2.04071 A6 2.09323 0.00334 0.00000 -0.00160 -0.00172 2.09151 A7 2.12551 0.00051 0.00000 -0.00179 -0.00189 2.12362 A8 2.14213 -0.00258 0.00000 -0.00003 -0.00017 2.14196 A9 2.01528 0.00200 0.00000 0.00120 0.00110 2.01638 A10 2.12655 0.00145 0.00000 -0.00216 -0.00224 2.12431 A11 2.14117 -0.00438 0.00000 0.00096 0.00081 2.14199 A12 2.01527 0.00290 0.00000 0.00070 0.00062 2.01589 A13 2.01135 0.00086 0.00000 0.00765 0.00761 2.01897 A14 2.15397 0.00295 0.00000 -0.00060 -0.00068 2.15329 A15 2.11775 -0.00389 0.00000 -0.00744 -0.00767 2.11009 A16 2.11837 -0.00524 0.00000 -0.00644 -0.00661 2.11176 A17 2.15513 0.00483 0.00000 -0.00065 -0.00068 2.15445 A18 2.00967 0.00041 0.00000 0.00720 0.00714 2.01681 D1 -0.00458 -0.00140 0.00000 0.00032 0.00036 -0.00422 D2 3.10224 -0.00552 0.00000 -0.02683 -0.02684 3.07540 D3 -3.10780 0.00398 0.00000 0.02725 0.02731 -3.08049 D4 -0.00097 -0.00015 0.00000 0.00009 0.00011 -0.00086 D5 -3.10839 0.00482 0.00000 0.02019 0.02012 -3.08827 D6 0.05906 0.00818 0.00000 0.05006 0.04990 0.10896 D7 -0.00648 -0.00065 0.00000 -0.00739 -0.00731 -0.01379 D8 -3.12222 0.00270 0.00000 0.02247 0.02247 -3.09974 D9 3.10954 -0.00516 0.00000 -0.02089 -0.02083 3.08871 D10 -0.05399 -0.00673 0.00000 -0.04936 -0.04916 -0.10315 D11 0.00391 -0.00096 0.00000 0.00697 0.00690 0.01081 D12 3.12357 -0.00253 0.00000 -0.02150 -0.02143 3.10214 D13 -3.13717 0.00042 0.00000 -0.02593 -0.02598 3.12003 D14 -0.00127 -0.00111 0.00000 -0.00004 -0.00007 -0.00133 D15 0.02105 0.00625 0.00000 0.00357 0.00353 0.02457 D16 -3.12623 0.00472 0.00000 0.02945 0.02944 -3.09679 Item Value Threshold Converged? Maximum Force 0.031890 0.000450 NO RMS Force 0.011044 0.000300 NO Maximum Displacement 0.084471 0.001800 NO RMS Displacement 0.027579 0.001200 NO Predicted change in Energy=-2.024158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186654 -1.787688 -1.423050 2 6 0 -0.055963 -2.651305 -1.383711 3 6 0 -1.088074 -0.453212 -1.441069 4 6 0 1.204567 -2.205212 -1.366020 5 1 0 -2.162076 -2.254371 -1.375540 6 1 0 -0.252574 -3.713096 -1.308252 7 1 0 -1.962218 0.180125 -1.421972 8 1 0 -0.149497 0.057355 -1.525179 9 1 0 2.044122 -2.879408 -1.287636 10 1 0 1.453755 -1.168642 -1.472984 11 6 0 -0.268671 -0.553950 0.534311 12 1 0 -0.185253 0.519501 0.532177 13 1 0 -1.263395 -0.940704 0.570450 14 6 0 0.789463 -1.375250 0.543955 15 1 0 0.662787 -2.433703 0.565446 16 1 0 1.808946 -1.029339 0.549159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423321 0.000000 3 C 1.338234 2.429023 0.000000 4 C 2.428068 1.337254 2.886406 0.000000 5 H 1.082358 2.143206 2.098082 3.367015 0.000000 6 H 2.143100 1.082474 3.367870 2.097692 2.403873 7 H 2.115133 3.413541 1.079633 3.965033 2.443127 8 H 2.119035 2.713964 1.071764 2.641597 3.068704 9 H 3.412932 2.114621 3.964924 1.079601 4.253293 10 H 2.712466 2.117902 2.640786 1.071454 3.776577 11 C 2.489189 2.850079 2.140957 2.916909 3.181814 12 H 3.185724 3.706933 2.378015 3.599835 3.904047 13 H 2.167328 2.864052 2.077161 3.382268 2.514006 14 C 2.818554 2.461495 2.883681 2.123477 3.628897 15 H 2.791394 2.088820 3.318729 2.018984 3.432118 16 H 3.665831 3.137618 3.561692 2.327201 4.579758 6 7 8 9 10 6 H 0.000000 7 H 4.253585 0.000000 8 H 3.778093 1.819802 0.000000 9 H 2.443414 5.042772 3.673278 0.000000 10 H 3.068052 3.672961 2.018963 1.819233 0.000000 11 C 3.657253 2.689611 2.151603 3.751834 2.715480 12 H 4.615906 2.662983 2.108926 4.453584 3.091414 13 H 3.498205 2.390472 2.574597 4.260367 3.407415 14 C 3.159436 3.722339 2.686134 2.681676 2.133544 15 H 2.446524 4.203876 3.351998 2.353860 2.526105 16 H 3.860362 4.423780 3.052750 2.617610 2.057821 11 12 13 14 15 11 C 0.000000 12 H 1.076690 0.000000 13 H 1.067876 1.815504 0.000000 14 C 1.339505 2.130796 2.098513 0.000000 15 H 2.098107 3.072733 2.437057 1.066223 0.000000 16 H 2.131363 2.525078 3.073693 1.076581 1.812784 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 0.631779 -1.146124 -0.313480 2 6 0 -0.788060 -1.046783 -0.318880 3 6 0 1.406370 -0.513206 0.575506 4 6 0 -1.473272 -0.315918 0.566879 5 1 0 1.086372 -1.718486 -1.111756 6 1 0 -1.311580 -1.550161 -1.121555 7 1 0 2.483650 -0.566423 0.528133 8 1 0 1.007025 0.035116 1.405291 9 1 0 -2.547060 -0.218207 0.512386 10 1 0 -1.007249 0.172482 1.398926 11 6 0 0.770722 1.339072 -0.289776 12 1 0 1.391001 1.859656 0.419805 13 1 0 1.290801 0.786193 -1.040911 14 6 0 -0.567177 1.404566 -0.286397 15 1 0 -1.144016 0.888492 -1.019716 16 1 0 -1.131118 1.981696 0.426287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4033653 4.2607312 2.6567382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6574294237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.534697559 A.U. after 12 cycles Convg = 0.4388D-08 -V/T = 1.9992 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 -0.006489094 -0.026434665 -0.040905764 2 6 -0.023897870 -0.014893799 -0.046375130 3 6 -0.000470557 0.007211035 -0.019100529 4 6 0.008191689 0.001426239 -0.024799250 5 1 0.004348392 0.003995445 0.000395046 6 1 0.002791893 0.005214044 0.000456051 7 1 0.003463475 -0.003150458 0.001735290 8 1 -0.005914179 -0.000809613 -0.020016046 9 1 -0.004013331 0.002584936 0.002151661 10 1 0.001461641 -0.006478577 -0.021099740 11 6 -0.004356041 0.012922691 0.032169426 12 1 0.002711444 -0.002599122 0.009120661 13 1 0.008307410 0.006537965 0.033892465 14 6 0.014029776 0.000904403 0.039661980 15 1 0.003282960 0.011301221 0.041172195 16 1 -0.003447608 0.002268255 0.011541684 ------------------------------------------------------------------- Cartesian Forces: Max 0.046375130 RMS 0.016980574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026794800 RMS 0.008606658 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.08291 0.00079 0.01370 0.01852 0.02127 Eigenvalues --- 0.02305 0.02425 0.02544 0.02858 0.03473 Eigenvalues --- 0.03685 0.04234 0.04351 0.04726 0.04924 Eigenvalues --- 0.09753 0.10998 0.11453 0.11888 0.12422 Eigenvalues --- 0.12684 0.12922 0.14894 0.15327 0.15634 Eigenvalues --- 0.18742 0.21557 0.29231 0.31579 0.32477 Eigenvalues --- 0.33060 0.33189 0.33435 0.34409 0.34820 Eigenvalues --- 0.34977 0.35140 0.35840 0.36276 0.62513 Eigenvalues --- 0.66032 0.670581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.48694 0.42896 -0.29570 0.27406 -0.23386 D10 R1 A4 A1 R8 1 0.21912 0.20802 0.15845 0.14893 0.14086 RFO step: Lambda0=1.790114493D-04 Lambda=-4.42784262D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.02660081 RMS(Int)= 0.00037434 Iteration 2 RMS(Cart)= 0.00042913 RMS(Int)= 0.00011794 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68969 -0.00928 0.00000 -0.01208 -0.01203 2.67766 R2 2.52890 -0.00036 0.00000 0.00677 0.00677 2.53567 R3 2.04536 -0.00562 0.00000 -0.00543 -0.00543 2.03993 R4 4.70389 0.02005 0.00000 0.07659 0.07652 4.78040 R5 4.09566 0.01888 0.00000 0.12055 0.12070 4.21636 R6 2.52704 -0.00215 0.00000 0.00691 0.00692 2.53396 R7 2.04558 -0.00559 0.00000 -0.00543 -0.00543 2.04015 R8 4.65155 0.02132 0.00000 0.07928 0.07928 4.73083 R9 3.94730 0.02679 0.00000 0.13738 0.13745 4.08475 R10 2.04021 -0.00462 0.00000 -0.00430 -0.00430 2.03591 R11 2.02534 -0.00793 0.00000 -0.00487 -0.00489 2.02045 R12 4.04582 0.01028 0.00000 0.02274 0.02268 4.06851 R13 4.49380 0.00980 0.00000 0.04251 0.04251 4.53631 R14 3.92526 0.01248 0.00000 0.06820 0.06809 3.99336 R15 2.04015 -0.00458 0.00000 -0.00425 -0.00425 2.03590 R16 2.02475 -0.00837 0.00000 -0.00493 -0.00497 2.01979 R17 4.01279 0.00496 0.00000 0.01983 0.01971 4.03250 R18 3.81533 0.01888 0.00000 0.08474 0.08465 3.89998 R19 4.39777 0.01147 0.00000 0.04811 0.04815 4.44592 R20 4.06594 0.01522 0.00000 0.07325 0.07333 4.13927 R21 4.03181 0.01746 0.00000 0.07915 0.07925 4.11107 R22 2.03465 -0.00667 0.00000 -0.00455 -0.00455 2.03010 R23 2.01799 -0.00995 0.00000 -0.00456 -0.00452 2.01347 R24 2.53130 0.00662 0.00000 0.01008 0.01003 2.54133 R25 2.01487 -0.01050 0.00000 -0.00491 -0.00489 2.00998 R26 2.03444 -0.00721 0.00000 -0.00461 -0.00462 2.02982 A1 2.14947 -0.00717 0.00000 -0.00886 -0.00898 2.14049 A2 2.04102 0.00510 0.00000 0.00898 0.00884 2.04986 A3 2.09086 0.00181 0.00000 -0.00177 -0.00189 2.08897 A4 2.14931 -0.00712 0.00000 -0.00858 -0.00869 2.14062 A5 2.04071 0.00519 0.00000 0.00890 0.00876 2.04946 A6 2.09151 0.00172 0.00000 -0.00192 -0.00206 2.08945 A7 2.12362 0.00018 0.00000 -0.00212 -0.00231 2.12131 A8 2.14196 -0.00168 0.00000 0.00021 -0.00001 2.14195 A9 2.01638 0.00134 0.00000 0.00019 -0.00001 2.01637 A10 2.12431 0.00080 0.00000 -0.00241 -0.00259 2.12171 A11 2.14199 -0.00287 0.00000 0.00102 0.00080 2.14279 A12 2.01589 0.00197 0.00000 -0.00016 -0.00034 2.01555 A13 2.01897 0.00084 0.00000 0.00720 0.00702 2.02599 A14 2.15329 0.00183 0.00000 -0.00363 -0.00381 2.14947 A15 2.11009 -0.00284 0.00000 -0.00508 -0.00541 2.10468 A16 2.11176 -0.00373 0.00000 -0.00440 -0.00469 2.10707 A17 2.15445 0.00317 0.00000 -0.00358 -0.00375 2.15070 A18 2.01681 0.00055 0.00000 0.00732 0.00712 2.02393 D1 -0.00422 -0.00076 0.00000 0.00057 0.00058 -0.00364 D2 3.07540 -0.00454 0.00000 -0.02944 -0.02947 3.04593 D3 -3.08049 0.00374 0.00000 0.02996 0.03002 -3.05047 D4 -0.00086 -0.00004 0.00000 -0.00004 -0.00004 -0.00090 D5 -3.08827 0.00379 0.00000 0.02020 0.02014 -3.06813 D6 0.10896 0.00744 0.00000 0.05916 0.05902 0.16798 D7 -0.01379 -0.00072 0.00000 -0.00963 -0.00955 -0.02334 D8 -3.09974 0.00292 0.00000 0.02933 0.02932 -3.07042 D9 3.08871 -0.00400 0.00000 -0.02071 -0.02066 3.06805 D10 -0.10315 -0.00643 0.00000 -0.05944 -0.05929 -0.16244 D11 0.01081 -0.00022 0.00000 0.00977 0.00970 0.02051 D12 3.10214 -0.00264 0.00000 -0.02896 -0.02893 3.07321 D13 3.12003 -0.00102 0.00000 -0.04006 -0.04004 3.07999 D14 -0.00133 -0.00067 0.00000 0.00068 0.00068 -0.00066 D15 0.02457 0.00394 0.00000 0.00099 0.00096 0.02554 D16 -3.09679 0.00429 0.00000 0.04173 0.04168 -3.05511 Item Value Threshold Converged? Maximum Force 0.026795 0.000450 NO RMS Force 0.008607 0.000300 NO Maximum Displacement 0.086779 0.001800 NO RMS Displacement 0.026585 0.001200 NO Predicted change in Energy=-1.617909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191925 -1.798627 -1.450171 2 6 0 -0.065246 -2.656991 -1.410550 3 6 0 -1.083370 -0.461215 -1.445804 4 6 0 1.193614 -2.196918 -1.369845 5 1 0 -2.168131 -2.255998 -1.394267 6 1 0 -0.250569 -3.717194 -1.325944 7 1 0 -1.952290 0.174643 -1.408936 8 1 0 -0.147933 0.043146 -1.562917 9 1 0 2.034678 -2.863148 -1.272721 10 1 0 1.437555 -1.165748 -1.509745 11 6 0 -0.263567 -0.547869 0.543078 12 1 0 -0.174304 0.522694 0.546174 13 1 0 -1.254006 -0.935521 0.606391 14 6 0 0.797142 -1.374409 0.558844 15 1 0 0.664079 -2.428381 0.611368 16 1 0 1.813539 -1.027364 0.575131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416955 0.000000 3 C 1.341817 2.420589 0.000000 4 C 2.419893 1.340915 2.864104 0.000000 5 H 1.079487 2.140837 2.097763 3.362353 0.000000 6 H 2.140674 1.079599 3.362934 2.097339 2.411806 7 H 2.115100 3.402805 1.077356 3.939865 2.440249 8 H 2.120084 2.705696 1.069176 2.618188 3.065241 9 H 3.402303 2.114517 3.939730 1.077351 4.248177 10 H 2.705227 2.119447 2.618305 1.068827 3.768681 11 C 2.529681 2.881734 2.152960 2.915821 3.209108 12 H 3.226372 3.735111 2.400511 3.597029 3.932147 13 H 2.231200 2.905970 2.113194 3.389319 2.565525 14 C 2.858757 2.503446 2.896354 2.133906 3.658509 15 H 2.844518 2.161558 3.339952 2.063780 3.474723 16 H 3.705335 3.182522 3.577259 2.352678 4.608879 6 7 8 9 10 6 H 0.000000 7 H 4.248427 0.000000 8 H 3.769197 1.815683 0.000000 9 H 2.440201 5.014244 3.646169 0.000000 10 H 3.064869 3.646623 1.994499 1.814912 0.000000 11 C 3.679407 2.680330 2.190407 3.733574 2.736727 12 H 4.635439 2.665488 2.163082 4.433048 3.110584 13 H 3.532494 2.404497 2.624325 4.249972 3.431551 14 C 3.184143 3.719019 2.721121 2.665046 2.175484 15 H 2.500160 4.207463 3.390475 2.370096 2.586818 16 H 3.887134 4.422986 3.092670 2.614109 2.123022 11 12 13 14 15 11 C 0.000000 12 H 1.074282 0.000000 13 H 1.065482 1.815426 0.000000 14 C 1.344813 2.131401 2.098117 0.000000 15 H 2.097979 3.068547 2.430578 1.063636 0.000000 16 H 2.131973 2.520920 3.069079 1.074136 1.812573 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 0.638687 -1.162347 -0.317132 2 6 0 -0.775574 -1.075047 -0.319661 3 6 0 1.402740 -0.505924 0.569325 4 6 0 -1.456150 -0.333215 0.566090 5 1 0 1.104621 -1.713809 -1.119683 6 1 0 -1.302563 -1.564654 -1.124708 7 1 0 2.478383 -0.531458 0.514221 8 1 0 0.996751 0.002028 1.418027 9 1 0 -2.526535 -0.225850 0.507491 10 1 0 -0.994112 0.122371 1.415415 11 6 0 0.758289 1.364242 -0.280617 12 1 0 1.368054 1.890312 0.430381 13 1 0 1.279590 0.844824 -1.051139 14 6 0 -0.585331 1.420869 -0.281504 15 1 0 -1.149481 0.929287 -1.037416 16 1 0 -1.150670 1.995480 0.428412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3118316 4.2803760 2.6310954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8674402455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.550969284 A.U. after 12 cycles Convg = 0.4144D-08 -V/T = 1.9995 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 -0.005482945 -0.019985395 -0.034636333 2 6 -0.017932168 -0.012113865 -0.039105030 3 6 -0.001145278 0.004608031 -0.014663339 4 6 0.005826566 0.000135261 -0.018875212 5 1 0.002767938 0.002735760 0.000284851 6 1 0.001983321 0.003372173 0.000318344 7 1 0.002156112 -0.002113518 0.001149328 8 1 -0.004052170 0.000149314 -0.017085866 9 1 -0.002670609 0.001542944 0.001327660 10 1 0.001819299 -0.004271395 -0.018015469 11 6 -0.001581420 0.008845169 0.026048389 12 1 0.002410166 -0.000955935 0.007849505 13 1 0.005377244 0.005608618 0.029453576 14 6 0.009284716 0.002565724 0.030868588 15 1 0.002954029 0.007480836 0.035381832 16 1 -0.001714799 0.002396279 0.009699176 ------------------------------------------------------------------- Cartesian Forces: Max 0.039105030 RMS 0.013830634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022571009 RMS 0.006823876 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.08417 0.00079 0.01370 0.01852 0.02094 Eigenvalues --- 0.02303 0.02423 0.02537 0.02595 0.03475 Eigenvalues --- 0.03691 0.04232 0.04346 0.04731 0.04912 Eigenvalues --- 0.09697 0.10958 0.11372 0.11880 0.12393 Eigenvalues --- 0.12670 0.12903 0.14870 0.15306 0.15600 Eigenvalues --- 0.18732 0.21499 0.29217 0.31503 0.32474 Eigenvalues --- 0.33057 0.33180 0.33427 0.34404 0.34816 Eigenvalues --- 0.34958 0.35131 0.35808 0.36257 0.62499 Eigenvalues --- 0.66010 0.670101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.49331 0.43329 -0.28848 0.26747 -0.22359 R1 D10 A4 R8 A1 1 0.20813 0.20768 0.15995 0.15144 0.15044 RFO step: Lambda0=4.093998736D-04 Lambda=-3.59367160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.02597955 RMS(Int)= 0.00044315 Iteration 2 RMS(Cart)= 0.00050335 RMS(Int)= 0.00016042 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67766 -0.00517 0.00000 -0.01102 -0.01097 2.66669 R2 2.53567 -0.00008 0.00000 0.00802 0.00804 2.54370 R3 2.03993 -0.00365 0.00000 -0.00351 -0.00351 2.03643 R4 4.78040 0.01577 0.00000 0.06792 0.06782 4.84822 R5 4.21636 0.01707 0.00000 0.12559 0.12573 4.34209 R6 2.53396 -0.00111 0.00000 0.00827 0.00829 2.54226 R7 2.04015 -0.00363 0.00000 -0.00353 -0.00353 2.03661 R8 4.73083 0.01682 0.00000 0.07116 0.07111 4.80194 R9 4.08475 0.02257 0.00000 0.14102 0.14112 4.22587 R10 2.03591 -0.00295 0.00000 -0.00274 -0.00274 2.03317 R11 2.02045 -0.00506 0.00000 -0.00255 -0.00257 2.01788 R12 4.06851 0.00832 0.00000 0.01067 0.01061 4.07911 R13 4.53631 0.00783 0.00000 0.03654 0.03657 4.57288 R14 3.99336 0.01069 0.00000 0.06764 0.06755 4.06091 R15 2.03590 -0.00292 0.00000 -0.00270 -0.00270 2.03320 R16 2.01979 -0.00536 0.00000 -0.00254 -0.00256 2.01723 R17 4.03250 0.00496 0.00000 0.00964 0.00955 4.04205 R18 3.89998 0.01542 0.00000 0.08179 0.08172 3.98170 R19 4.44592 0.00920 0.00000 0.04368 0.04373 4.48965 R20 4.13927 0.01240 0.00000 0.06889 0.06896 4.20823 R21 4.11107 0.01412 0.00000 0.07399 0.07405 4.18512 R22 2.03010 -0.00419 0.00000 -0.00254 -0.00256 2.02754 R23 2.01347 -0.00655 0.00000 -0.00226 -0.00224 2.01123 R24 2.54133 0.00416 0.00000 0.01069 0.01064 2.55197 R25 2.00998 -0.00670 0.00000 -0.00224 -0.00222 2.00776 R26 2.02982 -0.00459 0.00000 -0.00266 -0.00268 2.02714 A1 2.14049 -0.00410 0.00000 -0.00694 -0.00706 2.13342 A2 2.04986 0.00308 0.00000 0.00661 0.00649 2.05635 A3 2.08897 0.00072 0.00000 -0.00207 -0.00219 2.08678 A4 2.14062 -0.00412 0.00000 -0.00676 -0.00688 2.13374 A5 2.04946 0.00319 0.00000 0.00668 0.00654 2.05600 A6 2.08945 0.00066 0.00000 -0.00229 -0.00243 2.08703 A7 2.12131 -0.00004 0.00000 -0.00256 -0.00285 2.11847 A8 2.14195 -0.00115 0.00000 -0.00060 -0.00089 2.14106 A9 2.01637 0.00089 0.00000 -0.00035 -0.00064 2.01573 A10 2.12171 0.00036 0.00000 -0.00279 -0.00309 2.11863 A11 2.14279 -0.00193 0.00000 -0.00017 -0.00048 2.14231 A12 2.01555 0.00134 0.00000 -0.00042 -0.00072 2.01483 A13 2.02599 0.00066 0.00000 0.00577 0.00546 2.03145 A14 2.14947 0.00103 0.00000 -0.00599 -0.00627 2.14320 A15 2.10468 -0.00200 0.00000 -0.00329 -0.00372 2.10096 A16 2.10707 -0.00260 0.00000 -0.00307 -0.00351 2.10356 A17 2.15070 0.00200 0.00000 -0.00580 -0.00611 2.14459 A18 2.02393 0.00052 0.00000 0.00632 0.00597 2.02990 D1 -0.00364 -0.00039 0.00000 0.00068 0.00068 -0.00296 D2 3.04593 -0.00371 0.00000 -0.02935 -0.02939 3.01654 D3 -3.05047 0.00333 0.00000 0.02998 0.03002 -3.02045 D4 -0.00090 0.00000 0.00000 -0.00005 -0.00005 -0.00095 D5 -3.06813 0.00289 0.00000 0.01814 0.01810 -3.05003 D6 0.16798 0.00672 0.00000 0.06480 0.06468 0.23266 D7 -0.02334 -0.00080 0.00000 -0.01136 -0.01129 -0.03463 D8 -3.07042 0.00303 0.00000 0.03531 0.03529 -3.03513 D9 3.06805 -0.00297 0.00000 -0.01810 -0.01806 3.04999 D10 -0.16244 -0.00609 0.00000 -0.06587 -0.06575 -0.22819 D11 0.02051 0.00031 0.00000 0.01215 0.01208 0.03260 D12 3.07321 -0.00281 0.00000 -0.03562 -0.03561 3.03760 D13 3.07999 -0.00201 0.00000 -0.05063 -0.05054 3.02944 D14 -0.00066 -0.00035 0.00000 0.00129 0.00129 0.00064 D15 0.02554 0.00238 0.00000 -0.00094 -0.00095 0.02458 D16 -3.05511 0.00404 0.00000 0.05099 0.05089 -3.00422 Item Value Threshold Converged? Maximum Force 0.022571 0.000450 NO RMS Force 0.006824 0.000300 NO Maximum Displacement 0.089651 0.001800 NO RMS Displacement 0.025965 0.001200 NO Predicted change in Energy=-1.301800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196039 -1.808237 -1.477090 2 6 0 -0.073338 -2.662241 -1.437528 3 6 0 -1.079758 -0.467539 -1.446898 4 6 0 1.185024 -2.191207 -1.370481 5 1 0 -2.173034 -2.258723 -1.415176 6 1 0 -0.250446 -3.721413 -1.346496 7 1 0 -1.945655 0.168833 -1.393713 8 1 0 -0.149493 0.033989 -1.599568 9 1 0 2.025778 -2.852935 -1.257089 10 1 0 1.428192 -1.166733 -1.546038 11 6 0 -0.260185 -0.542238 0.548638 12 1 0 -0.163563 0.526266 0.560260 13 1 0 -1.246956 -0.929135 0.645211 14 6 0 0.804136 -1.373205 0.568836 15 1 0 0.667519 -2.422997 0.658809 16 1 0 1.817084 -1.021384 0.598411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411150 0.000000 3 C 1.346070 2.414473 0.000000 4 C 2.414019 1.345303 2.847122 0.000000 5 H 1.077632 2.138235 2.098713 3.359034 0.000000 6 H 2.138094 1.077730 3.359395 2.098256 2.416719 7 H 2.116054 3.394476 1.075907 3.920648 2.438276 8 H 2.122276 2.702167 1.067816 2.604786 3.063534 9 H 3.394097 2.115469 3.920521 1.075922 4.243595 10 H 2.702382 2.122006 2.605478 1.067472 3.765421 11 C 2.565570 2.911044 2.158574 2.913888 3.234482 12 H 3.265993 3.763758 2.419865 3.595985 3.961878 13 H 2.297733 2.952768 2.148941 3.401524 2.621186 14 C 2.894092 2.541076 2.903872 2.138961 3.685646 15 H 2.900491 2.236233 3.363153 2.107026 3.520958 16 H 3.742426 3.226632 3.589113 2.375820 4.637519 6 7 8 9 10 6 H 0.000000 7 H 4.243817 0.000000 8 H 3.765273 1.812941 0.000000 9 H 2.437917 4.992196 3.630898 0.000000 10 H 3.063337 3.631775 1.983354 1.812146 0.000000 11 C 3.701187 2.668175 2.226899 3.718278 2.761934 12 H 4.656828 2.668637 2.215263 4.417575 3.136308 13 H 3.571659 2.418869 2.677884 4.246238 3.466186 14 C 3.208539 3.713601 2.755282 2.648775 2.214671 15 H 2.559257 4.214156 3.435776 2.387546 2.649184 16 H 3.917589 4.420790 3.132468 2.615532 2.184268 11 12 13 14 15 11 C 0.000000 12 H 1.072927 0.000000 13 H 1.064299 1.816356 0.000000 14 C 1.350442 2.131785 2.100003 0.000000 15 H 2.100007 3.065708 2.428379 1.062460 0.000000 16 H 2.132395 2.513890 3.065786 1.072715 1.813744 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 0.643849 -1.179091 -0.317723 2 6 0 -0.765183 -1.101804 -0.318262 3 6 0 1.400013 -0.496999 0.562544 4 6 0 -1.443008 -0.344225 0.562912 5 1 0 1.118457 -1.714827 -1.123344 6 1 0 -1.294600 -1.581839 -1.124975 7 1 0 2.474027 -0.499820 0.498808 8 1 0 0.992401 -0.028702 1.431326 9 1 0 -2.510843 -0.229461 0.498375 10 1 0 -0.988082 0.077967 1.431413 11 6 0 0.749173 1.383925 -0.272906 12 1 0 1.348555 1.919114 0.438069 13 1 0 1.272039 0.901190 -1.064304 14 6 0 -0.600352 1.433576 -0.276439 15 1 0 -1.155275 0.972704 -1.056491 16 1 0 -1.163630 2.011386 0.430364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3310518 4.2010695 2.6061715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1029623743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.564054644 A.U. after 11 cycles Convg = 0.7816D-08 -V/T = 1.9998 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 -0.004415139 -0.015467197 -0.029000702 2 6 -0.013810828 -0.009729980 -0.032617246 3 6 -0.001051189 0.003085580 -0.010486940 4 6 0.004166981 -0.000158906 -0.013619135 5 1 0.001741052 0.001867203 0.000149938 6 1 0.001399054 0.002157501 0.000160190 7 1 0.001304782 -0.001407169 0.000670363 8 1 -0.002842427 0.000670575 -0.014402033 9 1 -0.001752443 0.000873433 0.000708478 10 1 0.001916898 -0.002867553 -0.015163871 11 6 -0.000473313 0.006100060 0.020047528 12 1 0.002002390 -0.000044018 0.006623076 13 1 0.003453093 0.004870632 0.025490210 14 6 0.006327191 0.002809376 0.023065777 15 1 0.002698510 0.005006427 0.030308829 16 1 -0.000664613 0.002234036 0.008065540 ------------------------------------------------------------------- Cartesian Forces: Max 0.032617246 RMS 0.011204533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019000083 RMS 0.005463960 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.08447 0.00081 0.01370 0.01851 0.02018 Eigenvalues --- 0.02283 0.02397 0.02438 0.02546 0.03478 Eigenvalues --- 0.03701 0.04230 0.04344 0.04733 0.04901 Eigenvalues --- 0.09649 0.10890 0.11270 0.11864 0.12355 Eigenvalues --- 0.12655 0.12879 0.14832 0.15278 0.15554 Eigenvalues --- 0.18718 0.21409 0.29202 0.31435 0.32470 Eigenvalues --- 0.33052 0.33171 0.33412 0.34395 0.34810 Eigenvalues --- 0.34929 0.35117 0.35774 0.36245 0.62467 Eigenvalues --- 0.65983 0.669611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.49721 0.43588 -0.28356 0.26297 -0.21713 R1 D10 A4 R8 A1 1 0.20764 0.20054 0.16074 0.15691 0.15139 RFO step: Lambda0=3.419340829D-04 Lambda=-2.90675260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02562331 RMS(Int)= 0.00047020 Iteration 2 RMS(Cart)= 0.00052113 RMS(Int)= 0.00018891 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66669 -0.00287 0.00000 -0.00872 -0.00868 2.65801 R2 2.54370 0.00030 0.00000 0.00827 0.00830 2.55200 R3 2.03643 -0.00235 0.00000 -0.00223 -0.00223 2.03420 R4 4.84822 0.01223 0.00000 0.06254 0.06242 4.91064 R5 4.34209 0.01513 0.00000 0.13075 0.13088 4.47297 R6 2.54226 -0.00028 0.00000 0.00865 0.00868 2.55093 R7 2.03661 -0.00234 0.00000 -0.00227 -0.00227 2.03435 R8 4.80194 0.01310 0.00000 0.06628 0.06620 4.86813 R9 4.22587 0.01900 0.00000 0.14493 0.14505 4.37092 R10 2.03317 -0.00185 0.00000 -0.00168 -0.00168 2.03149 R11 2.01788 -0.00311 0.00000 -0.00090 -0.00092 2.01696 R12 4.07911 0.00628 0.00000 0.00610 0.00606 4.08517 R13 4.57288 0.00607 0.00000 0.03174 0.03180 4.60468 R14 4.06091 0.00907 0.00000 0.06984 0.06975 4.13066 R15 2.03320 -0.00183 0.00000 -0.00166 -0.00166 2.03154 R16 2.01723 -0.00330 0.00000 -0.00081 -0.00083 2.01640 R17 4.04205 0.00421 0.00000 0.00690 0.00684 4.04889 R18 3.98170 0.01257 0.00000 0.08199 0.08191 4.06361 R19 4.48965 0.00718 0.00000 0.04035 0.04040 4.53005 R20 4.20823 0.00993 0.00000 0.06410 0.06415 4.27238 R21 4.18512 0.01119 0.00000 0.06831 0.06835 4.25347 R22 2.02754 -0.00254 0.00000 -0.00112 -0.00114 2.02640 R23 2.01123 -0.00430 0.00000 -0.00084 -0.00082 2.01041 R24 2.55197 0.00291 0.00000 0.01029 0.01025 2.56221 R25 2.00776 -0.00421 0.00000 -0.00049 -0.00047 2.00729 R26 2.02714 -0.00280 0.00000 -0.00124 -0.00126 2.02587 A1 2.13342 -0.00227 0.00000 -0.00442 -0.00453 2.12889 A2 2.05635 0.00179 0.00000 0.00400 0.00391 2.06026 A3 2.08678 0.00016 0.00000 -0.00233 -0.00242 2.08437 A4 2.13374 -0.00233 0.00000 -0.00435 -0.00446 2.12928 A5 2.05600 0.00190 0.00000 0.00418 0.00408 2.06007 A6 2.08703 0.00013 0.00000 -0.00260 -0.00270 2.08433 A7 2.11847 -0.00016 0.00000 -0.00304 -0.00339 2.11508 A8 2.14106 -0.00088 0.00000 -0.00230 -0.00266 2.13840 A9 2.01573 0.00059 0.00000 -0.00044 -0.00079 2.01494 A10 2.11863 0.00009 0.00000 -0.00325 -0.00363 2.11500 A11 2.14231 -0.00140 0.00000 -0.00237 -0.00276 2.13955 A12 2.01483 0.00092 0.00000 -0.00024 -0.00063 2.01419 A13 2.03145 0.00044 0.00000 0.00333 0.00297 2.03442 A14 2.14320 0.00048 0.00000 -0.00739 -0.00771 2.13549 A15 2.10096 -0.00137 0.00000 -0.00185 -0.00233 2.09862 A16 2.10356 -0.00180 0.00000 -0.00213 -0.00267 2.10089 A17 2.14459 0.00117 0.00000 -0.00716 -0.00755 2.13704 A18 2.02990 0.00039 0.00000 0.00404 0.00360 2.03350 D1 -0.00296 -0.00019 0.00000 0.00079 0.00079 -0.00217 D2 3.01654 -0.00299 0.00000 -0.02572 -0.02574 2.99080 D3 -3.02045 0.00282 0.00000 0.02657 0.02659 -2.99387 D4 -0.00095 0.00002 0.00000 0.00005 0.00005 -0.00090 D5 -3.05003 0.00210 0.00000 0.01370 0.01369 -3.03634 D6 0.23266 0.00599 0.00000 0.06489 0.06479 0.29745 D7 -0.03463 -0.00085 0.00000 -0.01208 -0.01202 -0.04665 D8 -3.03513 0.00303 0.00000 0.03912 0.03908 -2.99605 D9 3.04999 -0.00210 0.00000 -0.01284 -0.01284 3.03716 D10 -0.22819 -0.00563 0.00000 -0.06657 -0.06646 -0.29465 D11 0.03260 0.00063 0.00000 0.01367 0.01360 0.04620 D12 3.03760 -0.00289 0.00000 -0.04005 -0.04002 2.99758 D13 3.02944 -0.00266 0.00000 -0.05526 -0.05512 2.97432 D14 0.00064 -0.00014 0.00000 0.00199 0.00199 0.00262 D15 0.02458 0.00139 0.00000 -0.00241 -0.00241 0.02218 D16 -3.00422 0.00391 0.00000 0.05484 0.05470 -2.94952 Item Value Threshold Converged? Maximum Force 0.019000 0.000450 NO RMS Force 0.005464 0.000300 NO Maximum Displacement 0.094110 0.001800 NO RMS Displacement 0.025647 0.001200 NO Predicted change in Energy=-1.060863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199084 -1.816042 -1.503130 2 6 0 -0.079766 -2.666919 -1.463963 3 6 0 -1.078263 -0.472231 -1.445495 4 6 0 1.179110 -2.188970 -1.369021 5 1 0 -2.176570 -2.262361 -1.439322 6 1 0 -0.251946 -3.725527 -1.371106 7 1 0 -1.943646 0.162160 -1.379767 8 1 0 -0.155012 0.029450 -1.632891 9 1 0 2.017571 -2.850162 -1.244402 10 1 0 1.425213 -1.172255 -1.579466 11 6 0 -0.257871 -0.536593 0.553531 12 1 0 -0.153230 0.530425 0.573528 13 1 0 -1.240820 -0.920825 0.687645 14 6 0 0.810572 -1.371017 0.576688 15 1 0 0.673155 -2.416008 0.708610 16 1 0 1.819853 -1.012024 0.618645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406556 0.000000 3 C 1.350461 2.411223 0.000000 4 C 2.410989 1.349896 2.837036 0.000000 5 H 1.076453 2.135618 2.100209 3.357219 0.000000 6 H 2.135564 1.076531 3.357419 2.099746 2.418612 7 H 2.117280 3.388928 1.075017 3.908905 2.436411 8 H 2.124326 2.702703 1.067330 2.602095 3.062117 9 H 3.388689 2.116744 3.908860 1.075045 4.239614 10 H 2.703187 2.124223 2.602955 1.067034 3.765741 11 C 2.598601 2.939437 2.161779 2.914013 3.260543 12 H 3.303366 3.792068 2.436690 3.597740 3.993134 13 H 2.366992 3.004382 2.185852 3.419668 2.683158 14 C 2.926159 2.576105 2.909422 2.142580 3.712386 15 H 2.959228 2.312989 3.389086 2.150369 3.571855 16 H 3.776553 3.268713 3.598767 2.397200 4.665829 6 7 8 9 10 6 H 0.000000 7 H 4.239815 0.000000 8 H 3.765339 1.811324 0.000000 9 H 2.435780 4.978318 3.628114 0.000000 10 H 3.061939 3.629016 1.985966 1.810671 0.000000 11 C 3.724723 2.658521 2.260846 3.709825 2.790432 12 H 4.680221 2.675176 2.262579 4.409719 3.166384 13 H 3.616998 2.437420 2.732561 4.251148 3.508666 14 C 3.235206 3.709995 2.788530 2.638387 2.250842 15 H 2.625998 4.225626 3.485506 2.410436 2.710683 16 H 3.951526 4.419987 3.170831 2.624650 2.238996 11 12 13 14 15 11 C 0.000000 12 H 1.072323 0.000000 13 H 1.063865 1.817141 0.000000 14 C 1.355865 2.131762 2.103139 0.000000 15 H 2.103107 3.063108 2.428850 1.062212 0.000000 16 H 2.132419 2.504844 3.062808 1.072047 1.814988 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 0.613347 -1.213636 -0.316415 2 6 0 -0.788966 -1.104472 -0.315774 3 6 0 1.384429 -0.528287 0.555064 4 6 0 -1.444232 -0.310476 0.557390 5 1 0 1.078636 -1.752802 -1.123606 6 1 0 -1.332631 -1.564451 -1.123094 7 1 0 2.456859 -0.545924 0.482646 8 1 0 0.991980 -0.085879 1.443574 9 1 0 -2.506685 -0.162687 0.486155 10 1 0 -0.988129 0.066534 1.445306 11 6 0 0.782805 1.378939 -0.265805 12 1 0 1.387506 1.905953 0.445863 13 1 0 1.294505 0.921278 -1.078528 14 6 0 -0.570507 1.461958 -0.270699 15 1 0 -1.130750 1.053340 -1.075344 16 1 0 -1.112540 2.060481 0.434463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516037 4.1221531 2.5790054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3003555263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.574721235 A.U. after 12 cycles Convg = 0.6122D-08 -V/T = 2.0001 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 -0.003228791 -0.012486883 -0.023890279 2 6 -0.011155859 -0.007588283 -0.026767773 3 6 -0.000397186 0.002163694 -0.006885434 4 6 0.002824907 0.000238587 -0.009305624 5 1 0.001077211 0.001261728 0.000034757 6 1 0.000961639 0.001357876 0.000027831 7 1 0.000779640 -0.000907238 0.000360270 8 1 -0.002033584 0.000930784 -0.011843356 9 1 -0.001115236 0.000495302 0.000372483 10 1 0.001874866 -0.001952880 -0.012419674 11 6 -0.000316252 0.004372799 0.014442467 12 1 0.001579169 0.000386493 0.005446311 13 1 0.002167832 0.004182178 0.021790920 14 6 0.004611618 0.002205529 0.016407606 15 1 0.002454385 0.003411727 0.025665243 16 1 -0.000084359 0.001928587 0.006564252 ------------------------------------------------------------------- Cartesian Forces: Max 0.026767773 RMS 0.008983490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015879470 RMS 0.004379018 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.08455 0.00082 0.01369 0.01850 0.01947 Eigenvalues --- 0.02256 0.02357 0.02422 0.02543 0.03480 Eigenvalues --- 0.03713 0.04229 0.04341 0.04725 0.04890 Eigenvalues --- 0.09602 0.10776 0.11174 0.11827 0.12311 Eigenvalues --- 0.12641 0.12855 0.14782 0.15247 0.15501 Eigenvalues --- 0.18697 0.21255 0.29154 0.31380 0.32464 Eigenvalues --- 0.33046 0.33163 0.33394 0.34382 0.34803 Eigenvalues --- 0.34891 0.35101 0.35741 0.36227 0.62453 Eigenvalues --- 0.65948 0.669171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.49863 0.43658 -0.28385 0.26327 -0.21665 R1 D10 A4 R8 A1 1 0.20744 0.19978 0.16145 0.15440 0.15217 RFO step: Lambda0=8.710392237D-05 Lambda=-2.30487030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.02581912 RMS(Int)= 0.00043269 Iteration 2 RMS(Cart)= 0.00046247 RMS(Int)= 0.00017807 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65801 -0.00216 0.00000 -0.00549 -0.00546 2.65255 R2 2.55200 0.00066 0.00000 0.00725 0.00727 2.55927 R3 2.03420 -0.00150 0.00000 -0.00137 -0.00137 2.03283 R4 4.91064 0.00940 0.00000 0.06259 0.06247 4.97312 R5 4.47297 0.01304 0.00000 0.13647 0.13661 4.60957 R6 2.55093 0.00029 0.00000 0.00771 0.00774 2.55867 R7 2.03435 -0.00149 0.00000 -0.00142 -0.00142 2.03293 R8 4.86813 0.01011 0.00000 0.06656 0.06645 4.93458 R9 4.37092 0.01588 0.00000 0.14960 0.14973 4.52065 R10 2.03149 -0.00114 0.00000 -0.00095 -0.00095 2.03054 R11 2.01696 -0.00179 0.00000 0.00032 0.00030 2.01727 R12 4.08517 0.00422 0.00000 0.01099 0.01097 4.09614 R13 4.60468 0.00452 0.00000 0.02956 0.02961 4.63429 R14 4.13066 0.00759 0.00000 0.07535 0.07525 4.20591 R15 2.03154 -0.00113 0.00000 -0.00092 -0.00092 2.03063 R16 2.01640 -0.00191 0.00000 0.00045 0.00043 2.01684 R17 4.04889 0.00283 0.00000 0.01298 0.01296 4.06185 R18 4.06361 0.01021 0.00000 0.08590 0.08580 4.14941 R19 4.53005 0.00542 0.00000 0.03899 0.03904 4.56909 R20 4.27238 0.00780 0.00000 0.05973 0.05977 4.33215 R21 4.25347 0.00872 0.00000 0.06317 0.06322 4.31669 R22 2.02640 -0.00145 0.00000 -0.00008 -0.00010 2.02630 R23 2.01041 -0.00274 0.00000 0.00026 0.00029 2.01070 R24 2.56221 0.00241 0.00000 0.00843 0.00840 2.57061 R25 2.00729 -0.00257 0.00000 0.00082 0.00085 2.00814 R26 2.02587 -0.00161 0.00000 -0.00015 -0.00017 2.02570 A1 2.12889 -0.00158 0.00000 -0.00186 -0.00194 2.12695 A2 2.06026 0.00117 0.00000 0.00164 0.00160 2.06186 A3 2.08437 0.00010 0.00000 -0.00235 -0.00239 2.08197 A4 2.12928 -0.00165 0.00000 -0.00195 -0.00203 2.12725 A5 2.06007 0.00125 0.00000 0.00186 0.00181 2.06188 A6 2.08433 0.00010 0.00000 -0.00253 -0.00258 2.08175 A7 2.11508 -0.00019 0.00000 -0.00331 -0.00365 2.11143 A8 2.13840 -0.00073 0.00000 -0.00397 -0.00431 2.13409 A9 2.01494 0.00035 0.00000 -0.00047 -0.00082 2.01412 A10 2.11500 -0.00003 0.00000 -0.00356 -0.00395 2.11105 A11 2.13955 -0.00109 0.00000 -0.00439 -0.00477 2.13478 A12 2.01419 0.00058 0.00000 -0.00021 -0.00061 2.01358 A13 2.03442 0.00023 0.00000 0.00041 0.00009 2.03451 A14 2.13549 0.00010 0.00000 -0.00765 -0.00792 2.12757 A15 2.09862 -0.00093 0.00000 -0.00046 -0.00089 2.09773 A16 2.10089 -0.00123 0.00000 -0.00119 -0.00170 2.09920 A17 2.13704 0.00058 0.00000 -0.00756 -0.00792 2.12912 A18 2.03350 0.00025 0.00000 0.00106 0.00065 2.03415 D1 -0.00217 -0.00010 0.00000 0.00081 0.00081 -0.00136 D2 2.99080 -0.00237 0.00000 -0.01981 -0.01981 2.97099 D3 -2.99387 0.00229 0.00000 0.02078 0.02078 -2.97308 D4 -0.00090 0.00003 0.00000 0.00017 0.00016 -0.00074 D5 -3.03634 0.00152 0.00000 0.00863 0.00864 -3.02769 D6 0.29745 0.00516 0.00000 0.05863 0.05854 0.35599 D7 -0.04665 -0.00082 0.00000 -0.01128 -0.01122 -0.05787 D8 -2.99605 0.00282 0.00000 0.03873 0.03868 -2.95737 D9 3.03716 -0.00150 0.00000 -0.00731 -0.00732 3.02984 D10 -0.29465 -0.00493 0.00000 -0.06058 -0.06048 -0.35513 D11 0.04620 0.00070 0.00000 0.01322 0.01316 0.05936 D12 2.99758 -0.00273 0.00000 -0.04005 -0.04000 2.95758 D13 2.97432 -0.00294 0.00000 -0.05263 -0.05249 2.92183 D14 0.00262 -0.00006 0.00000 0.00246 0.00245 0.00507 D15 0.02218 0.00087 0.00000 -0.00338 -0.00337 0.01881 D16 -2.94952 0.00375 0.00000 0.05171 0.05157 -2.89795 Item Value Threshold Converged? Maximum Force 0.015879 0.000450 NO RMS Force 0.004379 0.000300 NO Maximum Displacement 0.099412 0.001800 NO RMS Displacement 0.025887 0.001200 NO Predicted change in Energy=-8.668950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201496 -1.822038 -1.528230 2 6 0 -0.084481 -2.671200 -1.489670 3 6 0 -1.079527 -0.475894 -1.443521 4 6 0 1.175380 -2.190515 -1.367275 5 1 0 -2.179109 -2.266735 -1.467344 6 1 0 -0.254701 -3.729653 -1.400214 7 1 0 -1.946627 0.154424 -1.369889 8 1 0 -0.164031 0.028299 -1.660760 9 1 0 2.010069 -2.854568 -1.236858 10 1 0 1.426937 -1.181587 -1.607766 11 6 0 -0.255656 -0.530665 0.560639 12 1 0 -0.143186 0.535414 0.584925 13 1 0 -1.234539 -0.910007 0.733893 14 6 0 0.816593 -1.367382 0.585624 15 1 0 0.681188 -2.406653 0.761217 16 1 0 1.822453 -1.000141 0.635312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 1.354310 2.410728 0.000000 4 C 2.410648 1.353990 2.833786 0.000000 5 H 1.075727 2.133437 2.101608 3.356846 0.000000 6 H 2.133496 1.075779 3.356957 2.101229 2.418260 7 H 2.118182 3.386161 1.074517 3.904571 2.434246 8 H 2.125476 2.706085 1.067491 2.608312 3.060250 9 H 3.386025 2.117706 3.904664 1.074561 4.236494 10 H 2.706505 2.125390 2.609088 1.067264 3.768399 11 C 2.631660 2.969000 2.167584 2.918873 3.290338 12 H 3.338116 3.819655 2.452360 3.602830 4.026018 13 H 2.439281 3.060828 2.225672 3.444172 2.752883 14 C 2.957664 2.611268 2.916754 2.149440 3.741355 15 H 3.021232 2.392222 3.418891 2.195773 3.628685 16 H 3.807978 3.308231 3.608029 2.417861 4.694456 6 7 8 9 10 6 H 0.000000 7 H 4.236695 0.000000 8 H 3.768065 1.810569 0.000000 9 H 2.433443 4.972643 3.635564 0.000000 10 H 3.060005 3.636269 1.999453 1.810105 0.000000 11 C 3.752129 2.656251 2.292476 3.710125 2.820780 12 H 4.705742 2.686792 2.302324 4.409917 3.197072 13 H 3.669455 2.462922 2.785816 4.265286 3.555360 14 C 3.266733 3.711511 2.820601 2.637716 2.284294 15 H 2.701481 4.243365 3.536857 2.441077 2.769297 16 H 3.988505 4.422649 3.205582 2.641802 2.284897 11 12 13 14 15 11 C 0.000000 12 H 1.072270 0.000000 13 H 1.064016 1.817274 0.000000 14 C 1.360308 2.131152 2.106732 0.000000 15 H 2.106476 3.060462 2.431195 1.062662 0.000000 16 H 2.131788 2.494835 3.059909 1.071956 1.815658 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 1.171537 0.720875 -0.314446 2 6 0 1.191421 -0.682652 -0.313242 3 6 0 0.400008 1.425729 0.546994 4 6 0 0.441641 -1.407749 0.550097 5 1 0 1.663089 1.234469 -1.121778 6 1 0 1.696768 -1.183556 -1.120101 7 1 0 0.315349 2.493886 0.466623 8 1 0 0.025547 1.003607 1.453155 9 1 0 0.389180 -2.478206 0.472301 10 1 0 0.055627 -0.995618 1.455742 11 6 0 -1.458705 0.654819 -0.258800 12 1 0 -2.040456 1.202012 0.456678 13 1 0 -1.089465 1.204123 -1.091901 14 6 0 -1.419291 -0.704907 -0.264171 15 1 0 -1.004244 -1.225577 -1.092355 16 1 0 -1.971065 -1.291821 0.443054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3634105 4.0438143 2.5468433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3952712909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.583440738 A.U. after 14 cycles Convg = 0.4724D-08 -V/T = 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002117851 -0.010225966 -0.019237022 2 6 -0.009153635 -0.005654459 -0.021462451 3 6 0.000341426 0.001352919 -0.004457740 4 6 0.001542781 0.000711108 -0.006437845 5 1 0.000656676 0.000840711 -0.000018975 6 1 0.000637078 0.000841234 -0.000033800 7 1 0.000494981 -0.000553125 0.000255964 8 1 -0.001493224 0.001012906 -0.009298480 9 1 -0.000687812 0.000339442 0.000325181 10 1 0.001731595 -0.001349731 -0.009688496 11 6 -0.000300709 0.003211823 0.009930386 12 1 0.001201979 0.000491548 0.004290328 13 1 0.001351450 0.003487698 0.018135075 14 6 0.003453645 0.001510861 0.011399645 15 1 0.002180436 0.002417023 0.021185174 16 1 0.000161183 0.001566008 0.005113055 ------------------------------------------------------------------- Cartesian Forces: Max 0.021462451 RMS 0.007097257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013043122 RMS 0.003476953 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.08514 0.00084 0.01368 0.01850 0.01920 Eigenvalues --- 0.02231 0.02323 0.02412 0.02540 0.03481 Eigenvalues --- 0.03722 0.04238 0.04332 0.04698 0.04882 Eigenvalues --- 0.09557 0.10621 0.11107 0.11776 0.12266 Eigenvalues --- 0.12629 0.12836 0.14726 0.15218 0.15450 Eigenvalues --- 0.18674 0.21085 0.29110 0.31340 0.32458 Eigenvalues --- 0.33042 0.33156 0.33377 0.34369 0.34795 Eigenvalues --- 0.34852 0.35087 0.35710 0.36202 0.62447 Eigenvalues --- 0.65912 0.668831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.49829 0.43586 -0.28685 0.26626 -0.21947 R1 D10 A4 A1 R8 1 0.20793 0.20258 0.16247 0.15340 0.14698 RFO step: Lambda0=3.818080822D-08 Lambda=-1.75313307D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.02613765 RMS(Int)= 0.00036976 Iteration 2 RMS(Cart)= 0.00038158 RMS(Int)= 0.00013462 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65255 -0.00231 0.00000 -0.00304 -0.00302 2.64953 R2 2.55927 0.00071 0.00000 0.00549 0.00551 2.56478 R3 2.03283 -0.00095 0.00000 -0.00086 -0.00086 2.03197 R4 4.97312 0.00724 0.00000 0.06634 0.06624 5.03935 R5 4.60957 0.01084 0.00000 0.14141 0.14153 4.75110 R6 2.55867 0.00038 0.00000 0.00591 0.00593 2.56461 R7 2.03293 -0.00093 0.00000 -0.00091 -0.00091 2.03202 R8 4.93458 0.00779 0.00000 0.07003 0.06993 5.00451 R9 4.52065 0.01304 0.00000 0.15395 0.15406 4.67471 R10 2.03054 -0.00071 0.00000 -0.00046 -0.00046 2.03008 R11 2.01727 -0.00098 0.00000 0.00106 0.00105 2.01831 R12 4.09614 0.00253 0.00000 0.02002 0.02002 4.11616 R13 4.63429 0.00325 0.00000 0.02848 0.02851 4.66280 R14 4.20591 0.00622 0.00000 0.08146 0.08136 4.28727 R15 2.03063 -0.00070 0.00000 -0.00043 -0.00043 2.03020 R16 2.01684 -0.00105 0.00000 0.00118 0.00117 2.01800 R17 4.06185 0.00142 0.00000 0.02188 0.02188 4.08373 R18 4.14941 0.00821 0.00000 0.09105 0.09096 4.24037 R19 4.56909 0.00395 0.00000 0.03735 0.03739 4.60648 R20 4.33215 0.00596 0.00000 0.05519 0.05523 4.38739 R21 4.31669 0.00664 0.00000 0.05829 0.05833 4.37502 R22 2.02630 -0.00081 0.00000 0.00049 0.00047 2.02677 R23 2.01070 -0.00168 0.00000 0.00117 0.00119 2.01189 R24 2.57061 0.00197 0.00000 0.00581 0.00579 2.57640 R25 2.00814 -0.00157 0.00000 0.00169 0.00171 2.00985 R26 2.02570 -0.00088 0.00000 0.00052 0.00051 2.02621 A1 2.12695 -0.00157 0.00000 -0.00075 -0.00082 2.12613 A2 2.06186 0.00098 0.00000 0.00043 0.00042 2.06227 A3 2.08197 0.00030 0.00000 -0.00194 -0.00196 2.08001 A4 2.12725 -0.00162 0.00000 -0.00101 -0.00108 2.12617 A5 2.06188 0.00101 0.00000 0.00058 0.00056 2.06245 A6 2.08175 0.00034 0.00000 -0.00189 -0.00191 2.07984 A7 2.11143 -0.00017 0.00000 -0.00312 -0.00338 2.10805 A8 2.13409 -0.00057 0.00000 -0.00432 -0.00458 2.12952 A9 2.01412 0.00014 0.00000 -0.00102 -0.00128 2.01284 A10 2.11105 -0.00003 0.00000 -0.00334 -0.00362 2.10743 A11 2.13478 -0.00080 0.00000 -0.00475 -0.00503 2.12975 A12 2.01358 0.00028 0.00000 -0.00094 -0.00124 2.01234 A13 2.03451 0.00009 0.00000 -0.00190 -0.00212 2.03239 A14 2.12757 -0.00013 0.00000 -0.00707 -0.00726 2.12030 A15 2.09773 -0.00064 0.00000 0.00065 0.00032 2.09806 A16 2.09920 -0.00082 0.00000 -0.00015 -0.00054 2.09866 A17 2.12912 0.00019 0.00000 -0.00727 -0.00754 2.12158 A18 2.03415 0.00012 0.00000 -0.00149 -0.00179 2.03237 D1 -0.00136 -0.00009 0.00000 0.00055 0.00055 -0.00081 D2 2.97099 -0.00187 0.00000 -0.01542 -0.01541 2.95557 D3 -2.97308 0.00180 0.00000 0.01611 0.01611 -2.95698 D4 -0.00074 0.00002 0.00000 0.00014 0.00014 -0.00059 D5 -3.02769 0.00118 0.00000 0.00637 0.00638 -3.02131 D6 0.35599 0.00419 0.00000 0.04937 0.04929 0.40528 D7 -0.05787 -0.00067 0.00000 -0.00915 -0.00910 -0.06697 D8 -2.95737 0.00234 0.00000 0.03385 0.03380 -2.92356 D9 3.02984 -0.00121 0.00000 -0.00546 -0.00548 3.02436 D10 -0.35513 -0.00399 0.00000 -0.05106 -0.05098 -0.40611 D11 0.05936 0.00053 0.00000 0.01045 0.01040 0.06976 D12 2.95758 -0.00225 0.00000 -0.03515 -0.03509 2.92248 D13 2.92183 -0.00274 0.00000 -0.04565 -0.04555 2.87628 D14 0.00507 -0.00006 0.00000 0.00218 0.00217 0.00724 D15 0.01881 0.00065 0.00000 -0.00362 -0.00361 0.01519 D16 -2.89795 0.00333 0.00000 0.04421 0.04410 -2.85384 Item Value Threshold Converged? Maximum Force 0.013043 0.000450 NO RMS Force 0.003477 0.000300 NO Maximum Displacement 0.103136 0.001800 NO RMS Displacement 0.026219 0.001200 NO Predicted change in Energy=-6.858378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203949 -1.827093 -1.553184 2 6 0 -0.088317 -2.675452 -1.515120 3 6 0 -1.082506 -0.479830 -1.442762 4 6 0 1.171900 -2.194146 -1.366785 5 1 0 -2.181529 -2.271535 -1.498266 6 1 0 -0.258141 -3.734003 -1.432088 7 1 0 -1.952113 0.145924 -1.363561 8 1 0 -0.174271 0.028332 -1.682763 9 1 0 2.002627 -2.861989 -1.232365 10 1 0 1.430023 -1.192004 -1.630331 11 6 0 -0.252808 -0.524872 0.570703 12 1 0 -0.133082 0.540706 0.593260 13 1 0 -1.227511 -0.897093 0.782541 14 6 0 0.822266 -1.362907 0.597089 15 1 0 0.691354 -2.395481 0.815794 16 1 0 1.825321 -0.987457 0.647924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402069 0.000000 3 C 1.357225 2.411308 0.000000 4 C 2.411251 1.357131 2.833195 0.000000 5 H 1.075270 2.131894 2.102650 3.356897 0.000000 6 H 2.132023 1.075297 3.356983 2.102484 2.417150 7 H 2.118609 3.384800 1.074271 3.903255 2.432054 8 H 2.125942 2.710339 1.068045 2.617522 3.058187 9 H 3.384681 2.118205 3.903459 1.074333 4.233970 10 H 2.710553 2.125852 2.618239 1.067882 3.771755 11 C 2.666711 3.000452 2.178180 2.927478 3.324369 12 H 3.370527 3.845899 2.467445 3.608901 4.059472 13 H 2.514174 3.120829 2.268725 3.472625 2.828661 14 C 2.990768 2.648275 2.927281 2.161019 3.773447 15 H 3.086632 2.473748 3.452155 2.243906 3.691028 16 H 3.837492 3.345160 3.617197 2.437645 4.723328 6 7 8 9 10 6 H 0.000000 7 H 4.234156 0.000000 8 H 3.771609 1.810095 0.000000 9 H 2.431330 4.970385 3.646327 0.000000 10 H 3.057933 3.646926 2.016365 1.809724 0.000000 11 C 3.782819 2.660636 2.321704 3.714856 2.849831 12 H 4.731892 2.700717 2.333347 4.412764 3.223343 13 H 3.727239 2.493730 2.836098 4.284209 3.601584 14 C 3.302564 3.717244 2.850677 2.643368 2.315162 15 H 2.783191 4.265706 3.587055 2.476292 2.824450 16 H 4.026260 4.427147 3.234548 2.660976 2.321324 11 12 13 14 15 11 C 0.000000 12 H 1.072520 0.000000 13 H 1.064646 1.816829 0.000000 14 C 1.363372 2.129894 2.110204 0.000000 15 H 2.109666 3.057844 2.434813 1.063569 0.000000 16 H 2.130391 2.484676 3.057134 1.072224 1.815652 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 1.204567 0.696282 -0.312617 2 6 0 1.196369 -0.705763 -0.311091 3 6 0 0.431617 1.417307 0.538695 4 6 0 0.415813 -1.415842 0.542329 5 1 0 1.706262 1.199931 -1.119367 6 1 0 1.691616 -1.217173 -1.116978 7 1 0 0.366758 2.486039 0.451156 8 1 0 0.073178 1.011703 1.459415 9 1 0 0.341015 -2.484274 0.458364 10 1 0 0.063439 -1.004636 1.462716 11 6 0 -1.461432 0.685392 -0.251959 12 1 0 -2.028408 1.238381 0.471255 13 1 0 -1.122224 1.227093 -1.103410 14 6 0 -1.451217 -0.677931 -0.257474 15 1 0 -1.091540 -1.207524 -1.106793 16 1 0 -2.014401 -1.246210 0.456352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718107 3.9614418 2.5109621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4206828168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.590358742 A.U. after 12 cycles Convg = 0.6074D-08 -V/T = 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001392266 -0.007885424 -0.014960350 2 6 -0.007026390 -0.004063320 -0.016641452 3 6 0.000600539 0.000612759 -0.003319872 4 6 0.000577610 0.000663700 -0.004929094 5 1 0.000388854 0.000549403 -0.000034111 6 1 0.000417538 0.000507707 -0.000047552 7 1 0.000336259 -0.000328595 0.000235588 8 1 -0.001126672 0.000932877 -0.006814183 9 1 -0.000426386 0.000264504 0.000338948 10 1 0.001465569 -0.000948224 -0.007044788 11 6 0.000004070 0.002241193 0.006944995 12 1 0.000879104 0.000423749 0.003154305 13 1 0.000874624 0.002806652 0.014487627 14 6 0.002364996 0.001276903 0.008103971 15 1 0.001852084 0.001757858 0.016821749 16 1 0.000210466 0.001188258 0.003704219 ------------------------------------------------------------------- Cartesian Forces: Max 0.016821749 RMS 0.005459350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010380239 RMS 0.002680794 Search for a saddle point. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.08524 0.00084 0.01366 0.01825 0.01849 Eigenvalues --- 0.02193 0.02304 0.02406 0.02537 0.03480 Eigenvalues --- 0.03719 0.04246 0.04324 0.04668 0.04875 Eigenvalues --- 0.09511 0.10448 0.11062 0.11723 0.12222 Eigenvalues --- 0.12620 0.12821 0.14669 0.15193 0.15403 Eigenvalues --- 0.18651 0.20933 0.29070 0.31309 0.32452 Eigenvalues --- 0.33038 0.33150 0.33364 0.34358 0.34784 Eigenvalues --- 0.34819 0.35076 0.35680 0.36174 0.62426 Eigenvalues --- 0.65875 0.668561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.49821 0.43568 -0.28776 0.26713 -0.22014 R1 D10 A4 A1 R8 1 0.20793 0.20325 0.16313 0.15438 0.14290 RFO step: Lambda0=7.610759643D-06 Lambda=-1.27083419D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.02633513 RMS(Int)= 0.00035364 Iteration 2 RMS(Cart)= 0.00035390 RMS(Int)= 0.00010461 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64953 -0.00212 0.00000 -0.00277 -0.00275 2.64677 R2 2.56478 0.00044 0.00000 0.00452 0.00453 2.56931 R3 2.03197 -0.00058 0.00000 -0.00059 -0.00059 2.03137 R4 5.03935 0.00550 0.00000 0.06790 0.06781 5.10716 R5 4.75110 0.00869 0.00000 0.14518 0.14528 4.89638 R6 2.56461 0.00012 0.00000 0.00473 0.00475 2.56936 R7 2.03202 -0.00057 0.00000 -0.00063 -0.00063 2.03139 R8 5.00451 0.00592 0.00000 0.07258 0.07249 5.07701 R9 4.67471 0.01038 0.00000 0.15877 0.15886 4.83357 R10 2.03008 -0.00045 0.00000 -0.00023 -0.00023 2.02985 R11 2.01831 -0.00054 0.00000 0.00125 0.00123 2.01955 R12 4.11616 0.00163 0.00000 0.02273 0.02277 4.13894 R13 4.66280 0.00223 0.00000 0.02394 0.02395 4.68675 R14 4.28727 0.00497 0.00000 0.08571 0.08560 4.37287 R15 2.03020 -0.00045 0.00000 -0.00020 -0.00020 2.03000 R16 2.01800 -0.00057 0.00000 0.00138 0.00137 2.01937 R17 4.08373 0.00077 0.00000 0.02472 0.02475 4.10848 R18 4.24037 0.00643 0.00000 0.09325 0.09316 4.33353 R19 4.60648 0.00277 0.00000 0.03335 0.03337 4.63985 R20 4.38739 0.00431 0.00000 0.04928 0.04931 4.43670 R21 4.37502 0.00479 0.00000 0.05158 0.05161 4.42663 R22 2.02677 -0.00047 0.00000 0.00057 0.00057 2.02734 R23 2.01189 -0.00104 0.00000 0.00174 0.00176 2.01365 R24 2.57640 0.00129 0.00000 0.00431 0.00429 2.58069 R25 2.00985 -0.00096 0.00000 0.00219 0.00221 2.01206 R26 2.02621 -0.00049 0.00000 0.00065 0.00064 2.02686 A1 2.12613 -0.00138 0.00000 -0.00123 -0.00130 2.12483 A2 2.06227 0.00078 0.00000 0.00038 0.00037 2.06265 A3 2.08001 0.00036 0.00000 -0.00147 -0.00148 2.07853 A4 2.12617 -0.00139 0.00000 -0.00142 -0.00149 2.12467 A5 2.06245 0.00078 0.00000 0.00040 0.00039 2.06284 A6 2.07984 0.00038 0.00000 -0.00130 -0.00131 2.07853 A7 2.10805 -0.00014 0.00000 -0.00283 -0.00302 2.10504 A8 2.12952 -0.00035 0.00000 -0.00369 -0.00387 2.12565 A9 2.01284 -0.00003 0.00000 -0.00197 -0.00216 2.01068 A10 2.10743 -0.00003 0.00000 -0.00289 -0.00309 2.10434 A11 2.12975 -0.00050 0.00000 -0.00396 -0.00415 2.12559 A12 2.01234 0.00006 0.00000 -0.00198 -0.00219 2.01016 A13 2.03239 0.00003 0.00000 -0.00312 -0.00330 2.02908 A14 2.12030 -0.00022 0.00000 -0.00678 -0.00695 2.11335 A15 2.09806 -0.00044 0.00000 0.00089 0.00061 2.09867 A16 2.09866 -0.00053 0.00000 0.00035 0.00004 2.09869 A17 2.12158 0.00000 0.00000 -0.00715 -0.00736 2.11421 A18 2.03237 0.00005 0.00000 -0.00285 -0.00309 2.02928 D1 -0.00081 -0.00007 0.00000 0.00009 0.00009 -0.00072 D2 2.95557 -0.00141 0.00000 -0.01446 -0.01446 2.94112 D3 -2.95698 0.00135 0.00000 0.01466 0.01465 -2.94232 D4 -0.00059 0.00002 0.00000 0.00011 0.00011 -0.00049 D5 -3.02131 0.00094 0.00000 0.00737 0.00738 -3.01393 D6 0.40528 0.00315 0.00000 0.04382 0.04375 0.44903 D7 -0.06697 -0.00046 0.00000 -0.00715 -0.00712 -0.07409 D8 -2.92356 0.00175 0.00000 0.02930 0.02925 -2.89431 D9 3.02436 -0.00100 0.00000 -0.00733 -0.00735 3.01701 D10 -0.40611 -0.00297 0.00000 -0.04473 -0.04467 -0.45078 D11 0.06976 0.00031 0.00000 0.00719 0.00716 0.07692 D12 2.92248 -0.00166 0.00000 -0.03021 -0.03017 2.89231 D13 2.87628 -0.00220 0.00000 -0.04187 -0.04180 2.83448 D14 0.00724 -0.00009 0.00000 0.00067 0.00065 0.00790 D15 0.01519 0.00049 0.00000 -0.00324 -0.00324 0.01195 D16 -2.85384 0.00259 0.00000 0.03929 0.03922 -2.81463 Item Value Threshold Converged? Maximum Force 0.010380 0.000450 NO RMS Force 0.002681 0.000300 NO Maximum Displacement 0.105036 0.001800 NO RMS Displacement 0.026417 0.001200 NO Predicted change in Energy=-5.176270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206634 -1.831954 -1.578943 2 6 0 -0.092444 -2.679809 -1.541027 3 6 0 -1.085215 -0.484622 -1.442844 4 6 0 1.167095 -2.198237 -1.367009 5 1 0 -2.184384 -2.276080 -1.531092 6 1 0 -0.262299 -3.738560 -1.465230 7 1 0 -1.956880 0.137243 -1.357482 8 1 0 -0.183703 0.028290 -1.700353 9 1 0 1.994060 -2.869352 -1.226662 10 1 0 1.432758 -1.202134 -1.648299 11 6 0 -0.249939 -0.520076 0.581548 12 1 0 -0.123906 0.545185 0.598327 13 1 0 -1.219467 -0.884093 0.832481 14 6 0 0.827940 -1.358161 0.609358 15 1 0 0.704080 -2.382697 0.871377 16 1 0 1.828204 -0.973843 0.655936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400612 0.000000 3 C 1.359621 2.411241 0.000000 4 C 2.411155 1.359644 2.831101 0.000000 5 H 1.074957 2.130565 2.103635 3.356396 0.000000 6 H 2.130692 1.074965 3.356458 2.103666 2.416112 7 H 2.118880 3.383134 1.074152 3.900484 2.430232 8 H 2.126414 2.714316 1.068697 2.625490 3.056386 9 H 3.383008 2.118550 3.900720 1.074228 4.231317 10 H 2.714382 2.126328 2.626257 1.068607 3.775024 11 C 2.702593 3.032256 2.190230 2.936169 3.359892 12 H 3.400528 3.870195 2.480121 3.613253 4.091397 13 H 2.591055 3.182501 2.314023 3.501486 2.907777 14 C 3.025332 2.686637 2.938498 2.174117 3.807650 15 H 3.155663 2.557815 3.487103 2.293203 3.758517 16 H 3.865395 3.380215 3.623841 2.455303 4.751818 6 7 8 9 10 6 H 0.000000 7 H 4.231438 0.000000 8 H 3.775000 1.809306 0.000000 9 H 2.429732 4.966554 3.655594 0.000000 10 H 3.056172 3.656248 2.032142 1.808992 0.000000 11 C 3.814197 2.665625 2.347800 3.718098 2.875569 12 H 4.756879 2.711346 2.356838 4.413097 3.244019 13 H 3.787299 2.526429 2.884527 4.302101 3.645506 14 C 3.340485 3.722891 2.877575 2.648491 2.342470 15 H 2.869144 4.289361 3.635218 2.510507 2.876363 16 H 4.063645 4.428908 3.256399 2.676684 2.349041 11 12 13 14 15 11 C 0.000000 12 H 1.072822 0.000000 13 H 1.065579 1.816016 0.000000 14 C 1.365644 2.128111 2.113386 0.000000 15 H 2.112702 3.054932 2.438721 1.064739 0.000000 16 H 2.128407 2.474166 3.054098 1.072566 1.815196 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 -1.228998 -0.686455 -0.310360 2 6 0 -1.210312 0.714032 -0.308787 3 6 0 -0.445853 -1.413241 0.530494 4 6 0 -0.408598 1.417612 0.534339 5 1 0 -1.735419 -1.186495 -1.115984 6 1 0 -1.702744 1.229394 -1.113438 7 1 0 -0.386286 -2.481569 0.436000 8 1 0 -0.104125 -1.019117 1.463233 9 1 0 -0.323018 2.484576 0.443633 10 1 0 -0.079588 1.012873 1.467002 11 6 0 1.472810 -0.697174 -0.246093 12 1 0 2.028475 -1.249597 0.486717 13 1 0 1.171931 -1.236345 -1.114554 14 6 0 1.475312 0.668460 -0.250797 15 1 0 1.166268 1.202366 -1.118612 16 1 0 2.038337 1.224512 0.473223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3835427 3.8788339 2.4753286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4799310053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.595599218 A.U. after 14 cycles Convg = 0.4260D-08 -V/T = 2.0010 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 -0.001078655 -0.005465091 -0.010995709 2 6 -0.004814543 -0.002938418 -0.012259867 3 6 0.000336947 0.000253658 -0.002677548 4 6 0.000279880 0.000220994 -0.003889604 5 1 0.000210243 0.000341930 -0.000072832 6 1 0.000273376 0.000281237 -0.000077634 7 1 0.000192740 -0.000199087 0.000135443 8 1 -0.000792872 0.000734846 -0.004568796 9 1 -0.000261994 0.000158056 0.000196002 10 1 0.001092489 -0.000633034 -0.004692784 11 6 0.000311168 0.001454590 0.004943696 12 1 0.000574810 0.000338936 0.002094376 13 1 0.000567185 0.002162504 0.010980840 14 6 0.001378564 0.001210683 0.005729944 15 1 0.001494106 0.001264061 0.012738185 16 1 0.000236555 0.000814135 0.002416288 ------------------------------------------------------------------- Cartesian Forces: Max 0.012738185 RMS 0.004002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007868701 RMS 0.001950788 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.08540 0.00084 0.01365 0.01654 0.01848 Eigenvalues --- 0.02174 0.02301 0.02399 0.02534 0.03478 Eigenvalues --- 0.03715 0.04235 0.04312 0.04649 0.04862 Eigenvalues --- 0.09462 0.10261 0.11031 0.11687 0.12178 Eigenvalues --- 0.12612 0.12808 0.14610 0.15167 0.15356 Eigenvalues --- 0.18628 0.20808 0.29049 0.31281 0.32445 Eigenvalues --- 0.33035 0.33145 0.33354 0.34345 0.34766 Eigenvalues --- 0.34794 0.35065 0.35645 0.36151 0.62425 Eigenvalues --- 0.65834 0.668321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.49966 0.43688 -0.28581 0.26496 -0.21733 R1 D10 A4 A1 R8 1 0.20698 0.20063 0.16338 0.15497 0.14581 RFO step: Lambda0=7.249648916D-08 Lambda=-8.54072495D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.02702859 RMS(Int)= 0.00040360 Iteration 2 RMS(Cart)= 0.00039090 RMS(Int)= 0.00011026 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64677 -0.00119 0.00000 -0.00347 -0.00347 2.64331 R2 2.56931 0.00025 0.00000 0.00497 0.00498 2.57429 R3 2.03137 -0.00034 0.00000 -0.00042 -0.00042 2.03096 R4 5.10716 0.00392 0.00000 0.06550 0.06538 5.17254 R5 4.89638 0.00673 0.00000 0.15005 0.15018 5.04656 R6 2.56936 0.00003 0.00000 0.00504 0.00506 2.57441 R7 2.03139 -0.00033 0.00000 -0.00042 -0.00042 2.03097 R8 5.07701 0.00425 0.00000 0.07083 0.07073 5.14774 R9 4.83357 0.00787 0.00000 0.16403 0.16414 4.99771 R10 2.02985 -0.00026 0.00000 -0.00010 -0.00010 2.02976 R11 2.01955 -0.00025 0.00000 0.00122 0.00120 2.02075 R12 4.13894 0.00129 0.00000 0.01689 0.01696 4.15589 R13 4.68675 0.00139 0.00000 0.01576 0.01576 4.70251 R14 4.37287 0.00379 0.00000 0.08646 0.08633 4.45920 R15 2.03000 -0.00027 0.00000 -0.00012 -0.00012 2.02988 R16 2.01937 -0.00025 0.00000 0.00136 0.00134 2.02072 R17 4.10848 0.00088 0.00000 0.02020 0.02025 4.12874 R18 4.33353 0.00481 0.00000 0.09439 0.09426 4.42779 R19 4.63985 0.00176 0.00000 0.02523 0.02524 4.66509 R20 4.43670 0.00279 0.00000 0.04018 0.04022 4.47692 R21 4.42663 0.00308 0.00000 0.04247 0.04251 4.46914 R22 2.02734 -0.00022 0.00000 0.00049 0.00048 2.02782 R23 2.01365 -0.00064 0.00000 0.00211 0.00214 2.01579 R24 2.58069 0.00071 0.00000 0.00467 0.00466 2.58536 R25 2.01206 -0.00056 0.00000 0.00243 0.00246 2.01453 R26 2.02686 -0.00020 0.00000 0.00067 0.00067 2.02752 A1 2.12483 -0.00067 0.00000 -0.00169 -0.00177 2.12306 A2 2.06265 0.00037 0.00000 0.00056 0.00056 2.06321 A3 2.07853 0.00013 0.00000 -0.00116 -0.00116 2.07737 A4 2.12467 -0.00067 0.00000 -0.00174 -0.00181 2.12286 A5 2.06284 0.00037 0.00000 0.00057 0.00057 2.06341 A6 2.07853 0.00013 0.00000 -0.00113 -0.00113 2.07740 A7 2.10504 -0.00015 0.00000 -0.00305 -0.00323 2.10181 A8 2.12565 -0.00019 0.00000 -0.00392 -0.00409 2.12155 A9 2.01068 -0.00008 0.00000 -0.00248 -0.00266 2.00802 A10 2.10434 -0.00008 0.00000 -0.00287 -0.00305 2.10129 A11 2.12559 -0.00028 0.00000 -0.00441 -0.00458 2.12101 A12 2.01016 -0.00003 0.00000 -0.00232 -0.00251 2.00765 A13 2.02908 0.00000 0.00000 -0.00393 -0.00413 2.02495 A14 2.11335 -0.00020 0.00000 -0.00707 -0.00726 2.10609 A15 2.09867 -0.00030 0.00000 0.00011 -0.00020 2.09847 A16 2.09869 -0.00034 0.00000 -0.00004 -0.00038 2.09831 A17 2.11421 -0.00006 0.00000 -0.00731 -0.00753 2.10669 A18 2.02928 0.00000 0.00000 -0.00404 -0.00428 2.02500 D1 -0.00072 -0.00002 0.00000 0.00002 0.00002 -0.00070 D2 2.94112 -0.00091 0.00000 -0.01331 -0.01330 2.92782 D3 -2.94232 0.00090 0.00000 0.01332 0.01331 -2.92902 D4 -0.00049 0.00001 0.00000 -0.00001 -0.00002 -0.00050 D5 -3.01393 0.00060 0.00000 0.00723 0.00725 -3.00668 D6 0.44903 0.00219 0.00000 0.04299 0.04292 0.49196 D7 -0.07409 -0.00030 0.00000 -0.00599 -0.00595 -0.08004 D8 -2.89431 0.00129 0.00000 0.02977 0.02972 -2.86459 D9 3.01701 -0.00065 0.00000 -0.00749 -0.00750 3.00951 D10 -0.45078 -0.00209 0.00000 -0.04324 -0.04317 -0.49395 D11 0.07692 0.00023 0.00000 0.00577 0.00573 0.08265 D12 2.89231 -0.00121 0.00000 -0.02998 -0.02993 2.86238 D13 2.83448 -0.00158 0.00000 -0.04366 -0.04359 2.79089 D14 0.00790 -0.00007 0.00000 -0.00039 -0.00040 0.00750 D15 0.01195 0.00025 0.00000 -0.00286 -0.00285 0.00910 D16 -2.81463 0.00176 0.00000 0.04042 0.04034 -2.77429 Item Value Threshold Converged? Maximum Force 0.007869 0.000450 NO RMS Force 0.001951 0.000300 NO Maximum Displacement 0.108527 0.001800 NO RMS Displacement 0.027125 0.001200 NO Predicted change in Energy=-3.668937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209183 -1.836967 -1.604956 2 6 0 -0.096771 -2.684138 -1.567261 3 6 0 -1.087597 -0.490039 -1.441411 4 6 0 1.161578 -2.202518 -1.365967 5 1 0 -2.187291 -2.280698 -1.566674 6 1 0 -0.266525 -3.743326 -1.501118 7 1 0 -1.961404 0.127873 -1.350090 8 1 0 -0.192983 0.028322 -1.714256 9 1 0 1.984713 -2.876974 -1.219714 10 1 0 1.435273 -1.212220 -1.662350 11 6 0 -0.247583 -0.515665 0.590883 12 1 0 -0.114980 0.549151 0.599797 13 1 0 -1.210038 -0.869864 0.884306 14 6 0 0.833341 -1.353797 0.620344 15 1 0 0.717979 -2.367693 0.928806 16 1 0 1.830735 -0.960346 0.659746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398778 0.000000 3 C 1.362257 2.410735 0.000000 4 C 2.410654 1.362322 2.827908 0.000000 5 H 1.074737 2.129093 2.105108 3.355790 0.000000 6 H 2.129223 1.074742 3.355831 2.105192 2.415144 7 H 2.119290 3.381039 1.074101 3.896664 2.428817 8 H 2.126949 2.718143 1.069335 2.633019 3.054607 9 H 3.380976 2.119092 3.896883 1.074166 4.228658 10 H 2.717857 2.126674 2.633483 1.069318 3.778065 11 C 2.737193 3.063104 2.199204 2.942869 3.396007 12 H 3.428087 3.892381 2.488460 3.614625 4.122636 13 H 2.670527 3.246711 2.359707 3.530476 2.992120 14 C 3.058973 2.724065 2.947357 2.184834 3.842709 15 H 3.227317 2.644676 3.521877 2.343086 3.830873 16 H 3.890815 3.412668 3.626667 2.468659 4.779625 6 7 8 9 10 6 H 0.000000 7 H 4.228665 0.000000 8 H 3.778381 1.808270 0.000000 9 H 2.428544 4.961647 3.664379 0.000000 10 H 3.054277 3.664802 2.047647 1.808097 0.000000 11 C 3.846378 2.668089 2.369086 3.719838 2.897285 12 H 4.781441 2.718238 2.373223 4.411084 3.259298 13 H 3.851915 2.559796 2.931495 4.319933 3.687863 14 C 3.379372 3.726735 2.900681 2.651705 2.364965 15 H 2.960768 4.312808 3.681918 2.545608 2.926384 16 H 4.100343 4.427638 3.272428 2.688781 2.368958 11 12 13 14 15 11 C 0.000000 12 H 1.073078 0.000000 13 H 1.066711 1.814856 0.000000 14 C 1.368112 2.126252 2.116427 0.000000 15 H 2.115777 3.051238 2.441868 1.066041 0.000000 16 H 2.126474 2.463327 3.050395 1.072918 1.814179 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 -1.250135 -0.682731 -0.306977 2 6 0 -1.228481 0.715878 -0.305406 3 6 0 -0.450803 -1.410791 0.521722 4 6 0 -0.407460 1.416783 0.525605 5 1 0 -1.761425 -1.182061 -1.109667 6 1 0 -1.723580 1.232785 -1.107126 7 1 0 -0.391092 -2.478424 0.420294 8 1 0 -0.125241 -1.026679 1.465091 9 1 0 -0.316834 2.482661 0.428030 10 1 0 -0.096457 1.020762 1.468942 11 6 0 1.486193 -0.701507 -0.240814 12 1 0 2.032386 -1.250074 0.502318 13 1 0 1.230099 -1.239600 -1.125542 14 6 0 1.494462 0.666574 -0.244706 15 1 0 1.236945 1.202255 -1.129677 16 1 0 2.052539 1.213144 0.490796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989995 3.8025352 2.4419162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6221358249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599324988 A.U. after 12 cycles Convg = 0.3054D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795923 -0.003601257 -0.007438620 2 6 -0.003160501 -0.002091941 -0.008355000 3 6 0.000077292 0.000282437 -0.001803527 4 6 0.000365269 -0.000017309 -0.002648100 5 1 0.000095628 0.000188881 -0.000101828 6 1 0.000152811 0.000134494 -0.000109527 7 1 0.000070130 -0.000098657 0.000002380 8 1 -0.000446598 0.000525424 -0.002675685 9 1 -0.000126452 0.000049818 0.000005551 10 1 0.000749357 -0.000330898 -0.002716843 11 6 0.000149606 0.000968695 0.003097748 12 1 0.000283816 0.000295334 0.001166087 13 1 0.000332345 0.001566597 0.007735435 14 6 0.000893002 0.000840044 0.003516814 15 1 0.001107004 0.000813325 0.008998907 16 1 0.000253216 0.000475013 0.001326210 ------------------------------------------------------------------- Cartesian Forces: Max 0.008998907 RMS 0.002710677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005544971 RMS 0.001316346 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.08547 0.00084 0.01363 0.01467 0.01847 Eigenvalues --- 0.02167 0.02300 0.02392 0.02532 0.03477 Eigenvalues --- 0.03713 0.04232 0.04306 0.04634 0.04853 Eigenvalues --- 0.09406 0.10058 0.11002 0.11650 0.12134 Eigenvalues --- 0.12604 0.12795 0.14544 0.15140 0.15309 Eigenvalues --- 0.18596 0.20659 0.29028 0.31252 0.32436 Eigenvalues --- 0.33032 0.33139 0.33345 0.34331 0.34733 Eigenvalues --- 0.34782 0.35053 0.35600 0.36117 0.62390 Eigenvalues --- 0.65785 0.668051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.50142 0.43817 -0.28294 0.26167 -0.21401 R1 D10 A4 A1 R8 1 0.20617 0.19732 0.16382 0.15578 0.14903 RFO step: Lambda0=4.299611849D-06 Lambda=-5.04219870D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.02861098 RMS(Int)= 0.00048140 Iteration 2 RMS(Cart)= 0.00045840 RMS(Int)= 0.00012314 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64331 -0.00038 0.00000 -0.00374 -0.00374 2.63957 R2 2.57429 0.00032 0.00000 0.00586 0.00586 2.58015 R3 2.03096 -0.00017 0.00000 -0.00022 -0.00022 2.03074 R4 5.17254 0.00251 0.00000 0.05981 0.05967 5.23222 R5 5.04656 0.00491 0.00000 0.15325 0.15342 5.19999 R6 2.57441 0.00026 0.00000 0.00585 0.00588 2.58030 R7 2.03097 -0.00016 0.00000 -0.00026 -0.00026 2.03071 R8 5.14774 0.00275 0.00000 0.06998 0.06985 5.21759 R9 4.99771 0.00554 0.00000 0.17113 0.17124 5.16895 R10 2.02976 -0.00011 0.00000 0.00007 0.00007 2.02983 R11 2.02075 0.00000 0.00000 0.00124 0.00121 2.02196 R12 4.15589 0.00091 0.00000 0.00935 0.00947 4.16536 R13 4.70251 0.00064 0.00000 0.00240 0.00237 4.70488 R14 4.45920 0.00267 0.00000 0.08930 0.08912 4.54832 R15 2.02988 -0.00013 0.00000 0.00008 0.00008 2.02996 R16 2.02072 0.00002 0.00000 0.00139 0.00138 2.02210 R17 4.12874 0.00092 0.00000 0.01640 0.01647 4.14521 R18 4.42779 0.00331 0.00000 0.09208 0.09195 4.51974 R19 4.66509 0.00089 0.00000 0.01902 0.01905 4.68414 R20 4.47692 0.00149 0.00000 0.02925 0.02931 4.50624 R21 4.46914 0.00161 0.00000 0.02910 0.02913 4.49826 R22 2.02782 0.00004 0.00000 0.00071 0.00072 2.02855 R23 2.01579 -0.00036 0.00000 0.00241 0.00245 2.01824 R24 2.58536 0.00064 0.00000 0.00574 0.00574 2.59110 R25 2.01453 -0.00022 0.00000 0.00303 0.00307 2.01759 R26 2.02752 0.00004 0.00000 0.00065 0.00063 2.02815 A1 2.12306 0.00001 0.00000 -0.00099 -0.00108 2.12199 A2 2.06321 0.00001 0.00000 0.00032 0.00035 2.06356 A3 2.07737 -0.00010 0.00000 -0.00113 -0.00110 2.07626 A4 2.12286 -0.00001 0.00000 -0.00092 -0.00101 2.12185 A5 2.06341 0.00002 0.00000 0.00036 0.00039 2.06380 A6 2.07740 -0.00010 0.00000 -0.00115 -0.00112 2.07628 A7 2.10181 -0.00015 0.00000 -0.00342 -0.00361 2.09820 A8 2.12155 -0.00010 0.00000 -0.00504 -0.00522 2.11634 A9 2.00802 -0.00008 0.00000 -0.00246 -0.00267 2.00535 A10 2.10129 -0.00015 0.00000 -0.00341 -0.00360 2.09769 A11 2.12101 -0.00011 0.00000 -0.00522 -0.00540 2.11560 A12 2.00765 -0.00007 0.00000 -0.00228 -0.00249 2.00516 A13 2.02495 -0.00002 0.00000 -0.00550 -0.00572 2.01923 A14 2.10609 -0.00012 0.00000 -0.00707 -0.00730 2.09879 A15 2.09847 -0.00019 0.00000 -0.00051 -0.00087 2.09759 A16 2.09831 -0.00024 0.00000 -0.00093 -0.00129 2.09702 A17 2.10669 -0.00006 0.00000 -0.00731 -0.00752 2.09916 A18 2.02500 -0.00002 0.00000 -0.00500 -0.00526 2.01974 D1 -0.00070 0.00003 0.00000 -0.00016 -0.00016 -0.00086 D2 2.92782 -0.00046 0.00000 -0.00948 -0.00947 2.91835 D3 -2.92902 0.00050 0.00000 0.00964 0.00963 -2.91939 D4 -0.00050 0.00001 0.00000 0.00033 0.00032 -0.00018 D5 -3.00668 0.00025 0.00000 0.00435 0.00437 -3.00232 D6 0.49196 0.00137 0.00000 0.04118 0.04109 0.53305 D7 -0.08004 -0.00020 0.00000 -0.00537 -0.00532 -0.08536 D8 -2.86459 0.00091 0.00000 0.03147 0.03140 -2.83319 D9 3.00951 -0.00027 0.00000 -0.00466 -0.00468 3.00482 D10 -0.49395 -0.00134 0.00000 -0.04092 -0.04086 -0.53481 D11 0.08265 0.00021 0.00000 0.00455 0.00451 0.08717 D12 2.86238 -0.00086 0.00000 -0.03171 -0.03167 2.83071 D13 2.79089 -0.00108 0.00000 -0.04632 -0.04626 2.74463 D14 0.00750 -0.00004 0.00000 -0.00231 -0.00234 0.00516 D15 0.00910 0.00003 0.00000 -0.00294 -0.00293 0.00616 D16 -2.77429 0.00107 0.00000 0.04108 0.04098 -2.73331 Item Value Threshold Converged? Maximum Force 0.005545 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.112098 0.001800 NO RMS Displacement 0.028744 0.001200 NO Predicted change in Energy=-2.336312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211343 -1.841027 -1.630462 2 6 0 -0.101658 -2.688518 -1.592979 3 6 0 -1.089803 -0.494850 -1.437494 4 6 0 1.156143 -2.209703 -1.362586 5 1 0 -2.190209 -2.283822 -1.606664 6 1 0 -0.272531 -3.748214 -1.541722 7 1 0 -1.966157 0.119068 -1.343262 8 1 0 -0.201410 0.028913 -1.722598 9 1 0 1.974118 -2.889836 -1.213408 10 1 0 1.439730 -1.224986 -1.670674 11 6 0 -0.247278 -0.512507 0.599269 12 1 0 -0.111203 0.552295 0.598315 13 1 0 -1.199130 -0.857367 0.939401 14 6 0 0.839661 -1.347790 0.629553 15 1 0 0.737343 -2.348222 0.988126 16 1 0 1.832993 -0.942335 0.657268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396799 0.000000 3 C 1.365357 2.410972 0.000000 4 C 2.410948 1.365433 2.826765 0.000000 5 H 1.074622 2.127442 2.107115 3.356060 0.000000 6 H 2.127582 1.074607 3.356065 2.107181 2.413742 7 H 2.119953 3.379534 1.074138 3.895164 2.427645 8 H 2.127234 2.722348 1.069978 2.642718 3.052458 9 H 3.379512 2.119776 3.895354 1.074206 4.226526 10 H 2.722005 2.126932 2.643105 1.070050 3.781757 11 C 2.768770 3.092277 2.204215 2.949396 3.432008 12 H 3.450470 3.912125 2.489716 3.616618 4.150633 13 H 2.751715 3.312176 2.406866 3.560234 3.082119 14 C 3.091532 2.761029 2.953476 2.193552 3.880326 15 H 3.303275 2.735293 3.557679 2.391742 3.912498 16 H 3.912715 3.443202 3.623673 2.478741 4.807403 6 7 8 9 10 6 H 0.000000 7 H 4.226538 0.000000 8 H 3.782123 1.807306 0.000000 9 H 2.427351 4.959449 3.675771 0.000000 10 H 3.052072 3.676104 2.065986 1.807315 0.000000 11 C 3.879984 2.669618 2.384597 3.724526 2.916549 12 H 4.806262 2.719974 2.380904 4.413521 3.272984 13 H 3.920657 2.598520 2.977780 4.339933 3.729774 14 C 3.422490 3.730454 2.917491 2.657330 2.380379 15 H 3.062671 4.339562 3.725594 2.582579 2.970559 16 H 4.140258 4.422922 3.278091 2.704091 2.377785 11 12 13 14 15 11 C 0.000000 12 H 1.073461 0.000000 13 H 1.068008 1.813028 0.000000 14 C 1.371150 2.124956 2.119714 0.000000 15 H 2.119089 3.047126 2.444371 1.067664 0.000000 16 H 2.125004 2.453017 3.046406 1.073252 1.812853 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 -1.267480 -0.685454 -0.301569 2 6 0 -1.250528 0.711242 -0.301310 3 6 0 -0.446000 -1.410669 0.512946 4 6 0 -0.412277 1.415895 0.514292 5 1 0 -1.785958 -1.187410 -1.097831 6 1 0 -1.756443 1.226152 -1.097362 7 1 0 -0.383577 -2.477662 0.406176 8 1 0 -0.134882 -1.034249 1.464978 9 1 0 -0.325867 2.481450 0.409195 10 1 0 -0.112928 1.031619 1.467040 11 6 0 1.500521 -0.699388 -0.237851 12 1 0 2.038135 -1.244069 0.514886 13 1 0 1.295525 -1.234602 -1.139052 14 6 0 1.509474 0.671732 -0.237219 15 1 0 1.305932 1.209745 -1.136674 16 1 0 2.057803 1.208868 0.512908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4139312 3.7338381 2.4093153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8103178274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601711281 A.U. after 12 cycles Convg = 0.3495D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415271 -0.002404681 -0.004383911 2 6 -0.002105488 -0.001283652 -0.005014422 3 6 0.000154655 0.000314922 -0.000709438 4 6 0.000357333 0.000207055 -0.001373767 5 1 0.000045639 0.000082393 -0.000065296 6 1 0.000046196 0.000053892 -0.000058851 7 1 0.000020247 -0.000019728 -0.000032504 8 1 -0.000133728 0.000360277 -0.001141800 9 1 -0.000034186 0.000047622 -0.000027419 10 1 0.000452329 -0.000102009 -0.001176051 11 6 -0.000209893 0.000924351 0.001264524 12 1 0.000082894 0.000158645 0.000446599 13 1 0.000128686 0.000912308 0.004669749 14 6 0.000635538 0.000008174 0.001568591 15 1 0.000725877 0.000556439 0.005598419 16 1 0.000249172 0.000183995 0.000435577 ------------------------------------------------------------------- Cartesian Forces: Max 0.005598419 RMS 0.001599958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003408648 RMS 0.000782856 Search for a saddle point. Step number 12 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.08534 0.00083 0.01306 0.01362 0.01846 Eigenvalues --- 0.02159 0.02297 0.02383 0.02529 0.03476 Eigenvalues --- 0.03710 0.04225 0.04301 0.04616 0.04843 Eigenvalues --- 0.09340 0.09854 0.10971 0.11603 0.12091 Eigenvalues --- 0.12596 0.12785 0.14470 0.15118 0.15265 Eigenvalues --- 0.18556 0.20516 0.28998 0.31215 0.32423 Eigenvalues --- 0.33030 0.33131 0.33338 0.34314 0.34692 Eigenvalues --- 0.34773 0.35036 0.35547 0.36082 0.62366 Eigenvalues --- 0.65726 0.667781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.50175 0.43916 -0.28254 0.26095 -0.21287 R1 D10 A4 A1 R8 1 0.20545 0.19634 0.16360 0.15614 0.14719 RFO step: Lambda0=1.519099221D-09 Lambda=-2.31193421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.03632413 RMS(Int)= 0.00073847 Iteration 2 RMS(Cart)= 0.00085503 RMS(Int)= 0.00016005 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00016005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63957 -0.00031 0.00000 -0.00201 -0.00200 2.63757 R2 2.58015 0.00042 0.00000 0.00506 0.00523 2.58539 R3 2.03074 -0.00008 0.00000 -0.00033 -0.00033 2.03041 R4 5.23222 0.00145 0.00000 0.07864 0.07836 5.31058 R5 5.19999 0.00310 0.00000 0.17400 0.17399 5.37398 R6 2.58030 0.00039 0.00000 0.00585 0.00579 2.58609 R7 2.03071 -0.00006 0.00000 -0.00001 -0.00001 2.03071 R8 5.21759 0.00154 0.00000 0.04606 0.04583 5.26342 R9 5.16895 0.00341 0.00000 0.14993 0.15036 5.31932 R10 2.02983 -0.00003 0.00000 0.00039 0.00039 2.03022 R11 2.02196 0.00017 0.00000 0.00154 0.00159 2.02356 R12 4.16536 0.00028 0.00000 0.01665 0.01662 4.18199 R13 4.70488 0.00010 0.00000 0.02292 0.02321 4.72809 R14 4.54832 0.00152 0.00000 0.06002 0.06004 4.60836 R15 2.02996 -0.00006 0.00000 0.00001 0.00001 2.02996 R16 2.02210 0.00012 0.00000 0.00120 0.00112 2.02322 R17 4.14521 0.00040 0.00000 0.01128 0.01155 4.15676 R18 4.51974 0.00209 0.00000 0.12615 0.12576 4.64550 R19 4.68414 0.00013 0.00000 -0.02371 -0.02386 4.66028 R20 4.50624 0.00051 0.00000 0.00294 0.00279 4.50902 R21 4.49826 0.00062 0.00000 0.03232 0.03252 4.53079 R22 2.02855 0.00012 0.00000 -0.00024 -0.00037 2.02817 R23 2.01824 -0.00009 0.00000 0.00340 0.00340 2.02164 R24 2.59110 0.00077 0.00000 0.00512 0.00512 2.59621 R25 2.01759 -0.00013 0.00000 0.00190 0.00198 2.01957 R26 2.02815 0.00025 0.00000 0.00216 0.00222 2.03038 A1 2.12199 0.00006 0.00000 -0.00167 -0.00182 2.12017 A2 2.06356 -0.00003 0.00000 0.00082 0.00088 2.06444 A3 2.07626 -0.00006 0.00000 0.00054 0.00062 2.07688 A4 2.12185 -0.00002 0.00000 -0.00211 -0.00224 2.11961 A5 2.06380 -0.00001 0.00000 0.00080 0.00086 2.06466 A6 2.07628 -0.00002 0.00000 -0.00036 -0.00033 2.07595 A7 2.09820 -0.00011 0.00000 -0.00292 -0.00303 2.09517 A8 2.11634 0.00002 0.00000 -0.00381 -0.00397 2.11237 A9 2.00535 -0.00010 0.00000 -0.00233 -0.00245 2.00291 A10 2.09769 -0.00009 0.00000 -0.00174 -0.00188 2.09581 A11 2.11560 0.00004 0.00000 -0.00671 -0.00679 2.10881 A12 2.00516 -0.00012 0.00000 -0.00196 -0.00212 2.00305 A13 2.01923 0.00003 0.00000 -0.00395 -0.00412 2.01511 A14 2.09879 -0.00005 0.00000 -0.00526 -0.00521 2.09358 A15 2.09759 -0.00018 0.00000 -0.00051 -0.00065 2.09694 A16 2.09702 -0.00012 0.00000 0.00040 -0.00009 2.09693 A17 2.09916 -0.00007 0.00000 -0.00475 -0.00500 2.09416 A18 2.01974 -0.00002 0.00000 -0.01126 -0.01142 2.00832 D1 -0.00086 0.00007 0.00000 0.00343 0.00345 0.00259 D2 2.91835 -0.00018 0.00000 -0.00526 -0.00521 2.91313 D3 -2.91939 0.00025 0.00000 0.00495 0.00499 -2.91439 D4 -0.00018 0.00000 0.00000 -0.00373 -0.00367 -0.00385 D5 -3.00232 0.00008 0.00000 0.00153 0.00156 -3.00076 D6 0.53305 0.00067 0.00000 0.02907 0.02918 0.56223 D7 -0.08536 -0.00010 0.00000 0.00003 0.00003 -0.08533 D8 -2.83319 0.00048 0.00000 0.02757 0.02765 -2.80553 D9 3.00482 -0.00013 0.00000 -0.00061 -0.00062 3.00420 D10 -0.53481 -0.00067 0.00000 -0.03170 -0.03150 -0.56631 D11 0.08717 0.00013 0.00000 0.00799 0.00795 0.09512 D12 2.83071 -0.00042 0.00000 -0.02309 -0.02293 2.80779 D13 2.74463 -0.00063 0.00000 -0.03168 -0.03142 2.71321 D14 0.00516 -0.00002 0.00000 0.01546 0.01567 0.02083 D15 0.00616 -0.00004 0.00000 -0.00308 -0.00310 0.00307 D16 -2.73331 0.00057 0.00000 0.04406 0.04400 -2.68931 Item Value Threshold Converged? Maximum Force 0.003409 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.121201 0.001800 NO RMS Displacement 0.036755 0.001200 NO Predicted change in Energy=-1.190200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213502 -1.853569 -1.651375 2 6 0 -0.098062 -2.691936 -1.619353 3 6 0 -1.102358 -0.507958 -1.430583 4 6 0 1.154519 -2.204134 -1.362685 5 1 0 -2.189083 -2.303715 -1.644277 6 1 0 -0.259708 -3.753765 -1.585244 7 1 0 -1.985582 0.095666 -1.331741 8 1 0 -0.222888 0.028562 -1.722706 9 1 0 1.976489 -2.880416 -1.217993 10 1 0 1.434000 -1.218694 -1.674254 11 6 0 -0.234974 -0.494428 0.605315 12 1 0 -0.065711 0.565050 0.577902 13 1 0 -1.186132 -0.798359 0.989251 14 6 0 0.832210 -1.358854 0.642345 15 1 0 0.715110 -2.338854 1.052263 16 1 0 1.834937 -0.973496 0.663219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395740 0.000000 3 C 1.368127 2.411225 0.000000 4 C 2.411174 1.368499 2.824025 0.000000 5 H 1.074449 2.126900 2.109829 3.356916 0.000000 6 H 2.127167 1.074603 3.356969 2.109722 2.414253 7 H 2.120799 3.378783 1.074344 3.892334 2.428193 8 H 2.128103 2.725321 1.070821 2.647979 3.051490 9 H 3.379094 2.121409 3.892692 1.074211 4.226854 10 H 2.722656 2.126187 2.645304 1.070643 3.782182 11 C 2.810237 3.130006 2.213011 2.954117 3.486076 12 H 3.483794 3.928987 2.501999 3.594888 4.204355 13 H 2.843787 3.402109 2.438636 3.603672 3.194914 14 C 3.113010 2.785281 2.960339 2.199665 3.905075 15 H 3.356293 2.814862 3.580488 2.458293 3.963193 16 H 3.927449 3.449588 3.637092 2.466115 4.825635 6 7 8 9 10 6 H 0.000000 7 H 4.226230 0.000000 8 H 3.785003 1.806778 0.000000 9 H 2.428618 4.956612 3.681596 0.000000 10 H 3.050107 3.679456 2.074433 1.806596 0.000000 11 C 3.927141 2.676756 2.386073 3.729338 2.916585 12 H 4.834149 2.748266 2.367556 4.389426 3.240846 13 H 4.027494 2.612548 2.994386 4.382814 3.759792 14 C 3.448193 3.735317 2.937962 2.661838 2.397588 15 H 3.147806 4.347884 3.766291 2.653004 3.034050 16 H 4.144034 4.440646 3.306267 2.682413 2.384252 11 12 13 14 15 11 C 0.000000 12 H 1.073264 0.000000 13 H 1.069805 1.812026 0.000000 14 C 1.373858 2.124105 2.123253 0.000000 15 H 2.122340 3.044233 2.447819 1.068712 0.000000 16 H 2.125415 2.446807 3.043654 1.074429 1.808195 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 1.281024 0.691704 -0.302448 2 6 0 1.274415 -0.703983 -0.292280 3 6 0 0.437382 1.415902 0.494783 4 6 0 0.421413 -1.408015 0.513645 5 1 0 1.808106 1.192576 -1.093493 6 1 0 1.793649 -1.221584 -1.077939 7 1 0 0.368653 2.481565 0.377086 8 1 0 0.136004 1.050430 1.455126 9 1 0 0.344328 -2.474847 0.414371 10 1 0 0.126359 -1.023938 1.468478 11 6 0 -1.527889 0.688226 -0.216285 12 1 0 -2.054054 1.198195 0.567920 13 1 0 -1.386219 1.249797 -1.115757 14 6 0 -1.510486 -0.685099 -0.250346 15 1 0 -1.352564 -1.197072 -1.175056 16 1 0 -2.039418 -1.247536 0.496846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4301644 3.6687870 2.3791892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0586024863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602862754 A.U. after 14 cycles Convg = 0.4259D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283580 -0.000889843 -0.002083039 2 6 -0.001180324 -0.000412010 -0.001978447 3 6 0.000235914 0.000468650 -0.000464421 4 6 -0.000332422 -0.000382804 -0.000282209 5 1 -0.000010283 0.000041850 0.000171160 6 1 0.000003406 0.000081112 -0.000097629 7 1 0.000127455 -0.000008805 -0.000022827 8 1 -0.000297214 -0.000007080 -0.000313690 9 1 -0.000035060 -0.000068783 0.000007314 10 1 0.000342950 0.000140191 0.000324883 11 6 -0.001111014 -0.000938404 0.000175528 12 1 -0.000077544 0.000330862 -0.000300093 13 1 0.000508467 0.000526638 0.002430939 14 6 0.002213236 0.001439118 0.000588628 15 1 -0.000191440 -0.000582822 0.001834176 16 1 -0.000479704 0.000262130 0.000009728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002430939 RMS 0.000818636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001702992 RMS 0.000475629 Search for a saddle point. Step number 13 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.08515 0.00000 0.01242 0.01434 0.01845 Eigenvalues --- 0.02155 0.02294 0.02376 0.02535 0.03474 Eigenvalues --- 0.03702 0.04231 0.04304 0.04600 0.04837 Eigenvalues --- 0.09275 0.09679 0.10935 0.11564 0.12054 Eigenvalues --- 0.12588 0.12779 0.14393 0.15100 0.15235 Eigenvalues --- 0.18530 0.20341 0.28973 0.31195 0.32412 Eigenvalues --- 0.33029 0.33124 0.33338 0.34306 0.34636 Eigenvalues --- 0.34768 0.35030 0.35473 0.36047 0.62362 Eigenvalues --- 0.65663 0.667411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.50395 0.43973 -0.27897 0.25907 -0.21030 R1 D10 A4 A1 R8 1 0.20428 0.19361 0.16439 0.15550 0.15125 RFO step: Lambda0=7.469760014D-07 Lambda=-2.72542436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.08177151 RMS(Int)= 0.00405245 Iteration 2 RMS(Cart)= 0.00513525 RMS(Int)= 0.00080211 Iteration 3 RMS(Cart)= 0.00001363 RMS(Int)= 0.00080203 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00035 0.00000 -0.00399 -0.00387 2.63370 R2 2.58539 0.00002 0.00000 0.00346 0.00407 2.58946 R3 2.03041 -0.00001 0.00000 0.00061 0.00061 2.03102 R4 5.31058 0.00015 0.00000 -0.02796 -0.02976 5.28082 R5 5.37398 0.00115 0.00000 0.02941 0.03090 5.40488 R6 2.58609 0.00021 0.00000 0.00203 0.00328 2.58936 R7 2.03071 -0.00008 0.00000 -0.00049 -0.00049 2.03022 R8 5.26342 0.00095 0.00000 0.10371 0.10149 5.36491 R9 5.31932 0.00170 0.00000 0.15584 0.15611 5.47543 R10 2.03022 -0.00011 0.00000 -0.00043 -0.00043 2.02978 R11 2.02356 -0.00021 0.00000 -0.00105 -0.00088 2.02268 R12 4.18199 0.00020 0.00000 -0.01965 -0.01916 4.16283 R13 4.72809 -0.00068 0.00000 -0.09969 -0.09885 4.62924 R14 4.60836 0.00150 0.00000 0.13447 0.13423 4.74259 R15 2.02996 0.00002 0.00000 0.00085 0.00085 2.03081 R16 2.02322 0.00038 0.00000 0.00080 0.00120 2.02442 R17 4.15676 0.00031 0.00000 0.02608 0.02556 4.18233 R18 4.64550 -0.00008 0.00000 -0.04770 -0.04672 4.59878 R19 4.66028 0.00041 0.00000 0.09688 0.09893 4.75922 R20 4.50902 0.00013 0.00000 0.04045 0.04003 4.54906 R21 4.53079 -0.00064 0.00000 -0.04463 -0.04570 4.48509 R22 2.02817 0.00064 0.00000 0.00427 0.00391 2.03208 R23 2.02164 -0.00061 0.00000 0.00016 -0.00009 2.02155 R24 2.59621 0.00033 0.00000 0.00419 0.00406 2.60027 R25 2.01957 0.00093 0.00000 0.00680 0.00633 2.02590 R26 2.03038 -0.00054 0.00000 -0.00443 -0.00542 2.02496 A1 2.12017 0.00022 0.00000 0.00298 0.00211 2.12228 A2 2.06444 -0.00009 0.00000 -0.00185 -0.00152 2.06292 A3 2.07688 -0.00019 0.00000 -0.00425 -0.00388 2.07300 A4 2.11961 0.00067 0.00000 0.00540 0.00431 2.12392 A5 2.06466 -0.00038 0.00000 -0.00225 -0.00182 2.06284 A6 2.07595 -0.00028 0.00000 -0.00156 -0.00102 2.07493 A7 2.09517 0.00005 0.00000 -0.00098 -0.00107 2.09410 A8 2.11237 -0.00004 0.00000 -0.00704 -0.00726 2.10511 A9 2.00291 -0.00009 0.00000 -0.00084 -0.00094 2.00197 A10 2.09581 -0.00033 0.00000 -0.00538 -0.00538 2.09043 A11 2.10881 0.00046 0.00000 0.00399 0.00360 2.11241 A12 2.00305 -0.00020 0.00000 -0.00250 -0.00249 2.00055 A13 2.01511 -0.00002 0.00000 -0.01086 -0.01112 2.00399 A14 2.09358 -0.00023 0.00000 -0.00547 -0.00512 2.08847 A15 2.09694 0.00012 0.00000 -0.00243 -0.00294 2.09400 A16 2.09693 -0.00060 0.00000 -0.00505 -0.00479 2.09214 A17 2.09416 0.00000 0.00000 -0.00647 -0.00532 2.08884 A18 2.00832 0.00061 0.00000 0.01249 0.01211 2.02043 D1 0.00259 -0.00024 0.00000 -0.01154 -0.01145 -0.00885 D2 2.91313 -0.00021 0.00000 -0.00391 -0.00426 2.90887 D3 -2.91439 0.00008 0.00000 0.00490 0.00522 -2.90917 D4 -0.00385 0.00011 0.00000 0.01253 0.01240 0.00855 D5 -3.00076 0.00015 0.00000 0.00193 0.00205 -2.99870 D6 0.56223 0.00039 0.00000 0.02656 0.02697 0.58920 D7 -0.08533 -0.00016 0.00000 -0.01432 -0.01440 -0.09973 D8 -2.80553 0.00008 0.00000 0.01031 0.01051 -2.79502 D9 3.00420 -0.00004 0.00000 -0.00641 -0.00663 2.99757 D10 -0.56631 -0.00027 0.00000 -0.01754 -0.01862 -0.58493 D11 0.09512 -0.00005 0.00000 -0.01400 -0.01377 0.08135 D12 2.80779 -0.00028 0.00000 -0.02514 -0.02575 2.78203 D13 2.71321 -0.00012 0.00000 -0.05055 -0.04862 2.66459 D14 0.02083 -0.00033 0.00000 -0.05613 -0.05674 -0.03591 D15 0.00307 0.00022 0.00000 0.00161 0.00173 0.00480 D16 -2.68931 0.00001 0.00000 -0.00398 -0.00639 -2.69569 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.278470 0.001800 NO RMS Displacement 0.084978 0.001200 NO Predicted change in Energy=-8.315656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214460 -1.830141 -1.675200 2 6 0 -0.124426 -2.697280 -1.627463 3 6 0 -1.075701 -0.488486 -1.433587 4 6 0 1.139844 -2.249552 -1.346935 5 1 0 -2.201585 -2.255188 -1.682156 6 1 0 -0.317016 -3.754038 -1.607734 7 1 0 -1.946597 0.134215 -1.346939 8 1 0 -0.183471 0.027829 -1.721700 9 1 0 1.933065 -2.956666 -1.186672 10 1 0 1.464445 -1.278506 -1.662116 11 6 0 -0.270632 -0.538839 0.616286 12 1 0 -0.193150 0.533681 0.610245 13 1 0 -1.177084 -0.921219 1.036415 14 6 0 0.872807 -1.304045 0.636226 15 1 0 0.851632 -2.284528 1.069255 16 1 0 1.831593 -0.826136 0.612161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393694 0.000000 3 C 1.370281 2.412734 0.000000 4 C 2.413796 1.370232 2.831519 0.000000 5 H 1.074769 2.124388 2.109654 3.358207 0.000000 6 H 2.123991 1.074345 3.357047 2.110435 2.409085 7 H 2.121904 3.378811 1.074116 3.899803 2.426240 8 H 2.125359 2.727377 1.070357 2.660465 3.047378 9 H 3.378555 2.120106 3.899430 1.074660 4.222903 10 H 2.735142 2.130406 2.669962 1.071277 3.793954 11 C 2.794491 3.116834 2.202873 2.961455 3.457928 12 H 3.442961 3.930797 2.449687 3.654286 4.131186 13 H 2.860138 3.370271 2.509670 3.579522 3.196827 14 C 3.158504 2.838990 2.957354 2.213192 3.966289 15 H 3.465146 2.897472 3.633813 2.433570 4.110141 16 H 3.939351 3.513276 3.570917 2.518469 4.855163 6 7 8 9 10 6 H 0.000000 7 H 4.223987 0.000000 8 H 3.785939 1.805651 0.000000 9 H 2.424038 4.962964 3.697728 0.000000 10 H 3.050380 3.705445 2.103732 1.806065 0.000000 11 C 3.909721 2.667604 2.407257 3.735348 2.957823 12 H 4.829007 2.657953 2.386199 4.464552 3.345933 13 H 3.969396 2.717805 3.081421 4.331073 3.793072 14 C 3.528951 3.735046 2.906790 2.679228 2.373407 15 H 3.269781 4.417963 3.769332 2.590459 2.974560 16 H 4.256414 4.362919 3.199476 2.790207 2.347717 11 12 13 14 15 11 C 0.000000 12 H 1.075332 0.000000 13 H 1.069756 1.807341 0.000000 14 C 1.376005 2.124659 2.123383 0.000000 15 H 2.124167 3.040487 2.444458 1.072059 0.000000 16 H 2.121770 2.438993 3.039929 1.071563 1.815535 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 -1.299282 -0.684858 -0.277768 2 6 0 -1.279985 0.708496 -0.301785 3 6 0 -0.442135 -1.401184 0.515860 4 6 0 -0.410778 1.429850 0.473884 5 1 0 -1.838177 -1.198706 -1.052804 6 1 0 -1.811312 1.209950 -1.089473 7 1 0 -0.387018 -2.469492 0.418887 8 1 0 -0.136610 -1.022178 1.469103 9 1 0 -0.328320 2.492432 0.335987 10 1 0 -0.115670 1.081287 1.442929 11 6 0 1.495089 -0.710233 -0.273062 12 1 0 2.005232 -1.311763 0.457866 13 1 0 1.354067 -1.181417 -1.223049 14 6 0 1.556358 0.661801 -0.188456 15 1 0 1.458108 1.256342 -1.075123 16 1 0 2.084105 1.120312 0.623638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354248 3.6378891 2.3593335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6333476597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602772851 A.U. after 14 cycles Convg = 0.4337D-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 -0.000729284 -0.000953217 0.000229984 2 6 0.000517666 -0.000038929 -0.001215957 3 6 -0.000010661 -0.001097769 0.000834748 4 6 0.000672134 0.001290400 -0.001029752 5 1 0.000130827 -0.000026398 -0.000253244 6 1 -0.000014943 -0.000102347 0.000404180 7 1 -0.000166786 -0.000009080 0.000046328 8 1 0.000715894 0.000570125 0.000992034 9 1 -0.000029197 0.000399913 0.000062204 10 1 -0.000388415 -0.000386606 -0.000461766 11 6 0.001837146 0.004681230 0.000121128 12 1 0.000306340 -0.000902674 0.000301894 13 1 -0.001126041 -0.000755417 -0.000957348 14 6 -0.004200404 -0.004665371 -0.000082204 15 1 0.000790654 0.002194627 0.001921684 16 1 0.001695069 -0.000198487 -0.000913911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004681230 RMS 0.001387920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676078 RMS 0.000917051 Search for a saddle point. Step number 14 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.08496 0.00537 0.01267 0.01840 0.01940 Eigenvalues --- 0.02164 0.02294 0.02376 0.02675 0.03477 Eigenvalues --- 0.03698 0.04235 0.04314 0.04589 0.04980 Eigenvalues --- 0.09192 0.09623 0.10957 0.11568 0.12030 Eigenvalues --- 0.12595 0.12773 0.14459 0.15105 0.15207 Eigenvalues --- 0.18539 0.20387 0.28977 0.31171 0.32438 Eigenvalues --- 0.33036 0.33119 0.33331 0.34272 0.34731 Eigenvalues --- 0.34769 0.35172 0.35491 0.36055 0.62375 Eigenvalues --- 0.65605 0.667141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.49788 0.44419 -0.28272 0.26188 -0.21176 R1 D10 A4 A1 R4 1 0.20428 0.19565 0.15982 0.15778 0.14967 RFO step: Lambda0=6.187246028D-06 Lambda=-1.11079873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06388183 RMS(Int)= 0.00242613 Iteration 2 RMS(Cart)= 0.00323091 RMS(Int)= 0.00043947 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00043945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63370 -0.00024 0.00000 0.00123 0.00128 2.63498 R2 2.58946 0.00033 0.00000 0.00108 0.00176 2.59122 R3 2.03102 -0.00011 0.00000 -0.00071 -0.00071 2.03031 R4 5.28082 0.00133 0.00000 0.09066 0.08939 5.37021 R5 5.40488 0.00094 0.00000 0.13885 0.13907 5.54395 R6 2.58936 -0.00058 0.00000 0.00126 0.00144 2.59081 R7 2.03022 0.00011 0.00000 0.00025 0.00025 2.03046 R8 5.36491 -0.00054 0.00000 -0.00424 -0.00523 5.35969 R9 5.47543 -0.00027 0.00000 0.07842 0.07946 5.55489 R10 2.02978 0.00013 0.00000 0.00089 0.00089 2.03067 R11 2.02268 0.00096 0.00000 0.00231 0.00258 2.02526 R12 4.16283 -0.00083 0.00000 0.02447 0.02443 4.18726 R13 4.62924 0.00095 0.00000 0.05642 0.05747 4.68670 R14 4.74259 -0.00204 0.00000 -0.01894 -0.01859 4.72400 R15 2.03081 -0.00028 0.00000 -0.00096 -0.00096 2.02986 R16 2.02442 -0.00071 0.00000 -0.00161 -0.00169 2.02273 R17 4.18233 -0.00036 0.00000 -0.00192 -0.00152 4.18080 R18 4.59878 0.00268 0.00000 0.15051 0.14996 4.74874 R19 4.75922 -0.00181 0.00000 -0.08692 -0.08669 4.67253 R20 4.54906 -0.00086 0.00000 -0.03523 -0.03595 4.51311 R21 4.48509 0.00103 0.00000 0.04076 0.04095 4.52604 R22 2.03208 -0.00130 0.00000 -0.00450 -0.00497 2.02712 R23 2.02155 0.00160 0.00000 0.00584 0.00562 2.02717 R24 2.60027 0.00029 0.00000 0.00170 0.00164 2.60191 R25 2.02590 -0.00230 0.00000 -0.00437 -0.00440 2.02150 R26 2.02496 0.00232 0.00000 0.00893 0.00883 2.03379 A1 2.12228 -0.00024 0.00000 -0.00182 -0.00244 2.11984 A2 2.06292 0.00006 0.00000 0.00150 0.00171 2.06463 A3 2.07300 0.00030 0.00000 0.00244 0.00277 2.07577 A4 2.12392 -0.00164 0.00000 -0.00714 -0.00767 2.11625 A5 2.06284 0.00088 0.00000 0.00265 0.00288 2.06572 A6 2.07493 0.00065 0.00000 0.00184 0.00201 2.07694 A7 2.09410 -0.00037 0.00000 -0.00271 -0.00269 2.09141 A8 2.10511 0.00071 0.00000 0.00453 0.00427 2.10937 A9 2.00197 -0.00019 0.00000 -0.00243 -0.00242 1.99955 A10 2.09043 0.00065 0.00000 0.00539 0.00536 2.09580 A11 2.11241 -0.00053 0.00000 -0.01098 -0.01093 2.10148 A12 2.00055 0.00006 0.00000 0.00090 0.00087 2.00142 A13 2.00399 0.00061 0.00000 0.00362 0.00346 2.00745 A14 2.08847 0.00045 0.00000 0.00026 0.00084 2.08931 A15 2.09400 -0.00077 0.00000 0.00003 0.00011 2.09411 A16 2.09214 0.00114 0.00000 0.00682 0.00626 2.09840 A17 2.08884 -0.00037 0.00000 -0.00467 -0.00458 2.08426 A18 2.02043 -0.00098 0.00000 -0.01932 -0.01940 2.00104 D1 -0.00885 0.00083 0.00000 0.00986 0.00999 0.00113 D2 2.90887 0.00031 0.00000 -0.00348 -0.00346 2.90541 D3 -2.90917 0.00024 0.00000 -0.00056 -0.00028 -2.90946 D4 0.00855 -0.00028 0.00000 -0.01391 -0.01373 -0.00518 D5 -2.99870 -0.00020 0.00000 -0.00079 -0.00071 -2.99942 D6 0.58920 -0.00056 0.00000 0.00141 0.00206 0.59126 D7 -0.09973 0.00036 0.00000 0.00956 0.00947 -0.09026 D8 -2.79502 0.00000 0.00000 0.01176 0.01225 -2.78277 D9 2.99757 -0.00029 0.00000 0.00001 -0.00004 2.99753 D10 -0.58493 0.00019 0.00000 -0.01199 -0.01188 -0.59681 D11 0.08135 0.00020 0.00000 0.01336 0.01339 0.09474 D12 2.78203 0.00068 0.00000 0.00135 0.00155 2.78359 D13 2.66459 -0.00007 0.00000 -0.00928 -0.00814 2.65645 D14 -0.03591 0.00071 0.00000 0.03933 0.03978 0.00387 D15 0.00480 -0.00090 0.00000 -0.01935 -0.01947 -0.01467 D16 -2.69569 -0.00012 0.00000 0.02926 0.02845 -2.66725 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.221101 0.001800 NO RMS Displacement 0.065977 0.001200 NO Predicted change in Energy=-5.941591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216034 -1.853346 -1.682904 2 6 0 -0.108460 -2.699793 -1.650028 3 6 0 -1.099211 -0.511656 -1.425132 4 6 0 1.142933 -2.222672 -1.356767 5 1 0 -2.194876 -2.295918 -1.700660 6 1 0 -0.277218 -3.760874 -1.638848 7 1 0 -1.982318 0.092834 -1.327925 8 1 0 -0.218834 0.028443 -1.711173 9 1 0 1.957946 -2.905924 -1.206009 10 1 0 1.434693 -1.240612 -1.666855 11 6 0 -0.241326 -0.499687 0.617824 12 1 0 -0.088230 0.560932 0.569449 13 1 0 -1.171706 -0.804217 1.056465 14 6 0 0.844929 -1.345059 0.652125 15 1 0 0.768936 -2.300616 1.126950 16 1 0 1.838041 -0.930736 0.633573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394372 0.000000 3 C 1.371213 2.412490 0.000000 4 C 2.409874 1.370997 2.821251 0.000000 5 H 1.074392 2.125750 2.111869 3.356278 0.000000 6 H 2.126495 1.074476 3.358387 2.112455 2.413986 7 H 2.121513 3.378440 1.074587 3.889678 2.426984 8 H 2.129868 2.731152 1.071723 2.654719 3.050821 9 H 3.377795 2.123600 3.889311 1.074154 4.226431 10 H 2.720672 2.123868 2.647730 1.070384 3.780025 11 C 2.841794 3.162479 2.215802 2.963757 3.523942 12 H 3.489094 3.944467 2.480097 3.602016 4.213424 13 H 2.933731 3.471139 2.499834 3.632252 3.297542 14 C 3.155675 2.836223 2.964664 2.212386 3.959816 15 H 3.469212 2.939519 3.633658 2.512926 4.096289 16 H 3.942670 3.483283 3.611280 2.472595 4.855593 6 7 8 9 10 6 H 0.000000 7 H 4.225530 0.000000 8 H 3.790457 1.805797 0.000000 9 H 2.431923 4.953089 3.688370 0.000000 10 H 3.046826 3.683601 2.084854 1.805391 0.000000 11 C 3.966005 2.677326 2.388233 3.735390 2.928783 12 H 4.856985 2.721528 2.345600 4.399793 3.250525 13 H 4.099591 2.673407 3.043207 4.396667 3.794763 14 C 3.513393 3.739179 2.933134 2.669788 2.395078 15 H 3.297944 4.395954 3.801992 2.687534 3.061403 16 H 4.200940 4.414783 3.263218 2.701815 2.355988 11 12 13 14 15 11 C 0.000000 12 H 1.072703 0.000000 13 H 1.072731 1.809623 0.000000 14 C 1.376873 2.123776 2.126692 0.000000 15 H 2.126777 3.038749 2.451585 1.069730 0.000000 16 H 2.123633 2.437151 3.041944 1.076234 1.806371 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 1.301524 0.695787 -0.291069 2 6 0 1.302231 -0.698583 -0.288785 3 6 0 0.429673 1.412216 0.487924 4 6 0 0.428450 -1.409030 0.493138 5 1 0 1.842925 1.204059 -1.067511 6 1 0 1.839853 -1.209925 -1.065953 7 1 0 0.360128 2.478119 0.370660 8 1 0 0.125539 1.048946 1.449240 9 1 0 0.352760 -2.474947 0.384055 10 1 0 0.133003 -1.035893 1.451888 11 6 0 -1.539476 0.687715 -0.224347 12 1 0 -2.041119 1.212133 0.565610 13 1 0 -1.453583 1.230061 -1.145886 14 6 0 -1.533429 -0.689117 -0.233090 15 1 0 -1.456792 -1.221493 -1.157766 16 1 0 -2.036557 -1.224981 0.553034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552829 3.5936217 2.3417444 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2279416746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603077030 A.U. after 14 cycles Convg = 0.4240D-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 0.000374555 0.000660461 0.000519052 2 6 0.000204451 0.000371573 0.001494478 3 6 -0.000174553 0.000282514 -0.000008022 4 6 -0.000164495 -0.000602862 0.000369298 5 1 -0.000042925 0.000023188 0.000205354 6 1 -0.000060982 0.000059955 -0.000004823 7 1 0.000169263 -0.000038105 -0.000044881 8 1 -0.000418402 -0.000533314 0.000455972 9 1 -0.000029875 -0.000190879 -0.000211267 10 1 0.000445992 0.000579535 0.000820801 11 6 -0.001494645 -0.002079460 0.000041699 12 1 0.000114651 0.000706896 -0.000536316 13 1 0.000943261 0.000030018 -0.001051544 14 6 0.002687501 0.002932614 -0.000469405 15 1 -0.001089279 -0.001690068 -0.001204040 16 1 -0.001464517 -0.000512065 -0.000376356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932614 RMS 0.000905763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001649132 RMS 0.000542871 Search for a saddle point. Step number 15 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.08484 0.00929 0.01264 0.01841 0.02014 Eigenvalues --- 0.02163 0.02292 0.02380 0.02718 0.03476 Eigenvalues --- 0.03695 0.04234 0.04316 0.04588 0.04970 Eigenvalues --- 0.09163 0.09575 0.10932 0.11538 0.12008 Eigenvalues --- 0.12595 0.12774 0.14444 0.15096 0.15201 Eigenvalues --- 0.18624 0.20307 0.28962 0.31241 0.32469 Eigenvalues --- 0.33040 0.33116 0.33349 0.34290 0.34727 Eigenvalues --- 0.34791 0.35327 0.35429 0.36050 0.62370 Eigenvalues --- 0.65595 0.667201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.50211 0.44437 -0.27608 0.25855 -0.20902 R1 D10 A4 A1 R4 1 0.20316 0.19087 0.16167 0.15528 0.15359 RFO step: Lambda0=5.673021564D-06 Lambda=-2.60207771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01446077 RMS(Int)= 0.00013723 Iteration 2 RMS(Cart)= 0.00014879 RMS(Int)= 0.00003966 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00013 0.00000 -0.00051 -0.00052 2.63447 R2 2.59122 -0.00036 0.00000 -0.00190 -0.00189 2.58933 R3 2.03031 0.00003 0.00000 0.00010 0.00010 2.03040 R4 5.37021 -0.00064 0.00000 -0.03272 -0.03276 5.33745 R5 5.54395 -0.00084 0.00000 -0.06710 -0.06709 5.47686 R6 2.59081 0.00042 0.00000 -0.00114 -0.00118 2.58963 R7 2.03046 -0.00005 0.00000 0.00004 0.00004 2.03050 R8 5.35969 -0.00020 0.00000 -0.02345 -0.02341 5.33628 R9 5.55489 -0.00072 0.00000 -0.08097 -0.08093 5.47395 R10 2.03067 -0.00016 0.00000 -0.00057 -0.00057 2.03010 R11 2.02526 -0.00061 0.00000 -0.00181 -0.00179 2.02347 R12 4.18726 0.00021 0.00000 -0.01176 -0.01170 4.17556 R13 4.68670 -0.00030 0.00000 -0.00497 -0.00498 4.68172 R14 4.72400 0.00012 0.00000 -0.02933 -0.02935 4.69465 R15 2.02986 0.00007 0.00000 0.00028 0.00028 2.03014 R16 2.02273 0.00076 0.00000 0.00107 0.00103 2.02376 R17 4.18080 0.00057 0.00000 -0.00415 -0.00411 4.17670 R18 4.74874 -0.00083 0.00000 -0.05444 -0.05454 4.69420 R19 4.67253 -0.00006 0.00000 0.00815 0.00809 4.68062 R20 4.51311 -0.00031 0.00000 0.00134 0.00129 4.51440 R21 4.52604 -0.00089 0.00000 -0.01120 -0.01111 4.51493 R22 2.02712 0.00087 0.00000 0.00183 0.00183 2.02895 R23 2.02717 -0.00109 0.00000 -0.00347 -0.00346 2.02370 R24 2.60191 -0.00028 0.00000 -0.00148 -0.00147 2.60044 R25 2.02150 0.00165 0.00000 0.00237 0.00241 2.02391 R26 2.03379 -0.00152 0.00000 -0.00425 -0.00423 2.02956 A1 2.11984 0.00036 0.00000 -0.00032 -0.00034 2.11950 A2 2.06463 -0.00012 0.00000 -0.00015 -0.00015 2.06449 A3 2.07577 -0.00026 0.00000 -0.00019 -0.00018 2.07559 A4 2.11625 0.00122 0.00000 0.00391 0.00391 2.12016 A5 2.06572 -0.00065 0.00000 -0.00130 -0.00129 2.06443 A6 2.07694 -0.00052 0.00000 -0.00173 -0.00174 2.07520 A7 2.09141 0.00019 0.00000 0.00216 0.00216 2.09357 A8 2.10937 -0.00028 0.00000 -0.00107 -0.00109 2.10828 A9 1.99955 0.00008 0.00000 0.00147 0.00146 2.00101 A10 2.09580 -0.00061 0.00000 -0.00238 -0.00241 2.09339 A11 2.10148 0.00081 0.00000 0.00716 0.00718 2.10866 A12 2.00142 -0.00022 0.00000 -0.00037 -0.00040 2.00103 A13 2.00745 0.00009 0.00000 0.00210 0.00210 2.00955 A14 2.08931 -0.00015 0.00000 0.00052 0.00051 2.08982 A15 2.09411 0.00010 0.00000 -0.00046 -0.00047 2.09364 A16 2.09840 -0.00084 0.00000 -0.00356 -0.00369 2.09471 A17 2.08426 0.00035 0.00000 0.00591 0.00582 2.09008 A18 2.00104 0.00068 0.00000 0.00770 0.00765 2.00868 D1 0.00113 -0.00024 0.00000 -0.00150 -0.00147 -0.00034 D2 2.90541 -0.00005 0.00000 0.00250 0.00254 2.90795 D3 -2.90946 -0.00006 0.00000 0.00180 0.00182 -2.90763 D4 -0.00518 0.00013 0.00000 0.00581 0.00583 0.00066 D5 -2.99942 0.00003 0.00000 0.00081 0.00080 -2.99861 D6 0.59126 0.00005 0.00000 -0.00613 -0.00610 0.58516 D7 -0.09026 -0.00013 0.00000 -0.00252 -0.00251 -0.09277 D8 -2.78277 -0.00012 0.00000 -0.00945 -0.00941 -2.79218 D9 2.99753 0.00021 0.00000 0.00150 0.00150 2.99903 D10 -0.59681 0.00010 0.00000 0.01255 0.01263 -0.58418 D11 0.09474 0.00004 0.00000 -0.00259 -0.00260 0.09214 D12 2.78359 -0.00007 0.00000 0.00846 0.00854 2.79212 D13 2.65645 0.00053 0.00000 0.02129 0.02125 2.67770 D14 0.00387 -0.00012 0.00000 -0.00392 -0.00390 -0.00003 D15 -0.01467 0.00041 0.00000 0.01557 0.01554 0.00087 D16 -2.66725 -0.00024 0.00000 -0.00965 -0.00961 -2.67685 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.059003 0.001800 NO RMS Displacement 0.014414 0.001200 NO Predicted change in Energy=-1.295821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215215 -1.849723 -1.673243 2 6 0 -0.108173 -2.696356 -1.638879 3 6 0 -1.096121 -0.507175 -1.426541 4 6 0 1.146501 -2.222564 -1.357382 5 1 0 -2.194401 -2.291965 -1.679964 6 1 0 -0.278781 -3.757071 -1.621121 7 1 0 -1.976680 0.100408 -1.328834 8 1 0 -0.214601 0.027330 -1.716008 9 1 0 1.958237 -2.910171 -1.207679 10 1 0 1.443786 -1.240587 -1.664356 11 6 0 -0.245783 -0.503861 0.612895 12 1 0 -0.101286 0.559408 0.576085 13 1 0 -1.176470 -0.822102 1.036410 14 6 0 0.846341 -1.340374 0.646785 15 1 0 0.765319 -2.309364 1.095727 16 1 0 1.836594 -0.924733 0.636190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394099 0.000000 3 C 1.370212 2.411150 0.000000 4 C 2.411739 1.370375 2.824305 0.000000 5 H 1.074443 2.125457 2.110905 3.357157 0.000000 6 H 2.125465 1.074494 3.356744 2.110853 2.412384 7 H 2.121664 3.377772 1.074285 3.892464 2.427786 8 H 2.127530 2.726856 1.070777 2.653909 3.049596 9 H 3.378180 2.121721 3.892480 1.074305 4.224883 10 H 2.727896 2.128025 2.654351 1.070930 3.787089 11 C 2.824459 3.145864 2.209612 2.962159 3.500233 12 H 3.479113 3.937781 2.477460 3.610351 4.195380 13 H 2.898228 3.436752 2.484303 3.617697 3.251979 14 C 3.145152 2.823835 2.960754 2.210212 3.945301 15 H 3.435255 2.896691 3.615893 2.484064 4.057672 16 H 3.937337 3.478031 3.609713 2.476877 4.845906 6 7 8 9 10 6 H 0.000000 7 H 4.224741 0.000000 8 H 3.786134 1.805593 0.000000 9 H 2.427432 4.955991 3.688976 0.000000 10 H 3.049885 3.689232 2.088188 1.805748 0.000000 11 C 3.946554 2.670479 2.388917 3.736646 2.929723 12 H 4.846773 2.712287 2.355767 4.411512 3.262945 13 H 4.059847 2.661905 3.036862 4.384332 3.786160 14 C 3.499960 3.734752 2.928994 2.672006 2.389199 15 H 3.250733 4.382243 3.785001 2.662649 3.036554 16 H 4.194329 4.410589 3.262922 2.712308 2.355116 11 12 13 14 15 11 C 0.000000 12 H 1.073674 0.000000 13 H 1.070898 1.810107 0.000000 14 C 1.376095 2.124186 2.124189 0.000000 15 H 2.124922 3.041527 2.446633 1.071006 0.000000 16 H 2.124610 2.441653 3.041261 1.073997 1.809974 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 1.292511 0.699282 -0.291192 2 6 0 1.294766 -0.694816 -0.291220 3 6 0 0.425726 1.412538 0.494576 4 6 0 0.430806 -1.411762 0.494584 5 1 0 1.825476 1.209316 -1.072371 6 1 0 1.829932 -1.203063 -1.072130 7 1 0 0.351813 2.478243 0.381001 8 1 0 0.125321 1.043764 1.453911 9 1 0 0.361232 -2.477739 0.380643 10 1 0 0.128384 -1.044422 1.454007 11 6 0 -1.531247 0.685882 -0.229723 12 1 0 -2.043369 1.216923 0.550342 13 1 0 -1.425528 1.221418 -1.151052 14 6 0 -1.528414 -0.690210 -0.230577 15 1 0 -1.419744 -1.225208 -1.152000 16 1 0 -2.038400 -1.224724 0.548961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452622 3.6228633 2.3546649 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5358100952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603205331 A.U. after 11 cycles Convg = 0.9396D-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 -0.000009683 0.000064270 0.000117584 2 6 0.000232603 -0.000073182 -0.000009409 3 6 -0.000104430 0.000128138 0.000181686 4 6 -0.000099975 0.000039275 0.000152345 5 1 -0.000013506 -0.000007779 -0.000019553 6 1 -0.000007545 0.000012030 0.000005551 7 1 -0.000013554 0.000009816 -0.000070483 8 1 0.000081982 0.000047042 0.000182920 9 1 0.000001621 0.000005123 -0.000037926 10 1 -0.000039654 -0.000016357 0.000188297 11 6 -0.000167548 -0.000226343 -0.000148113 12 1 0.000006333 0.000086575 -0.000190813 13 1 0.000052163 0.000004801 -0.000043103 14 6 0.000338349 -0.000238954 -0.000119141 15 1 -0.000113380 0.000178421 -0.000022839 16 1 -0.000143776 -0.000012876 -0.000167003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338349 RMS 0.000119847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204843 RMS 0.000092578 Search for a saddle point. Step number 16 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 Eigenvalues --- -0.08495 0.00980 0.01310 0.01841 0.02008 Eigenvalues --- 0.02162 0.02294 0.02388 0.02726 0.03471 Eigenvalues --- 0.03695 0.04216 0.04261 0.04595 0.04938 Eigenvalues --- 0.09203 0.09679 0.10952 0.11551 0.12021 Eigenvalues --- 0.12601 0.12776 0.14501 0.15106 0.15205 Eigenvalues --- 0.18671 0.20360 0.28973 0.31255 0.32484 Eigenvalues --- 0.33042 0.33120 0.33353 0.34292 0.34740 Eigenvalues --- 0.34799 0.35418 0.35448 0.36073 0.62374 Eigenvalues --- 0.65633 0.667421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D6 1 0.50068 0.44467 -0.27700 0.25971 -0.21014 R1 D10 A4 A1 R4 1 0.20352 0.19235 0.16127 0.15545 0.15428 RFO step: Lambda0=1.672347477D-08 Lambda=-4.47146834D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142786 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00019 0.00000 0.00063 0.00063 2.63510 R2 2.58933 0.00016 0.00000 -0.00005 -0.00005 2.58928 R3 2.03040 0.00002 0.00000 0.00009 0.00009 2.03049 R4 5.33745 -0.00012 0.00000 -0.00135 -0.00135 5.33611 R5 5.47686 -0.00001 0.00000 -0.00150 -0.00150 5.47536 R6 2.58963 -0.00015 0.00000 -0.00045 -0.00045 2.58918 R7 2.03050 -0.00001 0.00000 -0.00007 -0.00007 2.03043 R8 5.33628 -0.00006 0.00000 -0.00086 -0.00086 5.33542 R9 5.47395 0.00011 0.00000 0.00165 0.00165 5.47561 R10 2.03010 0.00001 0.00000 0.00003 0.00003 2.03013 R11 2.02347 0.00012 0.00000 0.00014 0.00014 2.02361 R12 4.17556 0.00013 0.00000 0.00069 0.00069 4.17625 R13 4.68172 -0.00018 0.00000 -0.00369 -0.00369 4.67803 R14 4.69465 -0.00004 0.00000 0.00033 0.00033 4.69498 R15 2.03014 -0.00001 0.00000 -0.00003 -0.00003 2.03011 R16 2.02376 0.00000 0.00000 -0.00030 -0.00030 2.02347 R17 4.17670 -0.00009 0.00000 -0.00255 -0.00255 4.17415 R18 4.69420 0.00003 0.00000 -0.00079 -0.00079 4.69341 R19 4.68062 -0.00015 0.00000 -0.00308 -0.00308 4.67754 R20 4.51440 -0.00020 0.00000 -0.00381 -0.00381 4.51059 R21 4.51493 -0.00020 0.00000 -0.00366 -0.00366 4.51127 R22 2.02895 0.00017 0.00000 0.00032 0.00032 2.02927 R23 2.02370 -0.00004 0.00000 -0.00013 -0.00014 2.02357 R24 2.60044 0.00001 0.00000 -0.00009 -0.00009 2.60036 R25 2.02391 -0.00020 0.00000 -0.00073 -0.00073 2.02318 R26 2.02956 -0.00007 0.00000 -0.00046 -0.00046 2.02910 A1 2.11950 0.00018 0.00000 0.00087 0.00087 2.12036 A2 2.06449 -0.00008 0.00000 -0.00021 -0.00021 2.06428 A3 2.07559 -0.00009 0.00000 -0.00022 -0.00022 2.07537 A4 2.12016 0.00009 0.00000 -0.00024 -0.00024 2.11991 A5 2.06443 -0.00005 0.00000 -0.00011 -0.00011 2.06432 A6 2.07520 -0.00003 0.00000 0.00043 0.00043 2.07563 A7 2.09357 -0.00005 0.00000 0.00002 0.00002 2.09358 A8 2.10828 0.00005 0.00000 0.00004 0.00004 2.10832 A9 2.00101 -0.00003 0.00000 0.00032 0.00032 2.00133 A10 2.09339 -0.00001 0.00000 0.00019 0.00019 2.09358 A11 2.10866 0.00001 0.00000 -0.00057 -0.00057 2.10809 A12 2.00103 -0.00001 0.00000 0.00004 0.00004 2.00107 A13 2.00955 0.00005 0.00000 0.00014 0.00014 2.00969 A14 2.08982 -0.00006 0.00000 0.00037 0.00037 2.09019 A15 2.09364 0.00001 0.00000 0.00036 0.00036 2.09399 A16 2.09471 -0.00011 0.00000 -0.00081 -0.00081 2.09390 A17 2.09008 -0.00005 0.00000 -0.00041 -0.00041 2.08967 A18 2.00868 0.00017 0.00000 0.00097 0.00097 2.00965 D1 -0.00034 -0.00003 0.00000 0.00031 0.00032 -0.00002 D2 2.90795 0.00001 0.00000 0.00076 0.00076 2.90871 D3 -2.90763 -0.00006 0.00000 -0.00181 -0.00181 -2.90944 D4 0.00066 -0.00002 0.00000 -0.00137 -0.00137 -0.00071 D5 -2.99861 -0.00007 0.00000 -0.00162 -0.00162 -3.00024 D6 0.58516 -0.00002 0.00000 -0.00267 -0.00267 0.58249 D7 -0.09277 -0.00004 0.00000 0.00052 0.00052 -0.09225 D8 -2.79218 0.00001 0.00000 -0.00053 -0.00053 -2.79271 D9 2.99903 0.00005 0.00000 0.00095 0.00095 2.99998 D10 -0.58418 0.00001 0.00000 0.00009 0.00009 -0.58409 D11 0.09214 0.00001 0.00000 0.00058 0.00058 0.09272 D12 2.79212 -0.00003 0.00000 -0.00028 -0.00028 2.79184 D13 2.67770 0.00007 0.00000 0.00028 0.00028 2.67798 D14 -0.00003 -0.00001 0.00000 0.00065 0.00065 0.00062 D15 0.00087 0.00007 0.00000 -0.00186 -0.00186 -0.00099 D16 -2.67685 -0.00001 0.00000 -0.00149 -0.00149 -2.67834 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.004797 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-2.227449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215153 -1.849216 -1.672894 2 6 0 -0.108167 -2.696468 -1.638349 3 6 0 -1.096761 -0.506599 -1.426360 4 6 0 1.146244 -2.222977 -1.356330 5 1 0 -2.194422 -2.291352 -1.681763 6 1 0 -0.279276 -3.757075 -1.621323 7 1 0 -1.977611 0.100881 -1.330481 8 1 0 -0.214352 0.027853 -1.713470 9 1 0 1.958130 -2.910525 -1.207295 10 1 0 1.443155 -1.241003 -1.663127 11 6 0 -0.245392 -0.504749 0.613044 12 1 0 -0.101951 0.558773 0.574509 13 1 0 -1.175866 -0.823357 1.036570 14 6 0 0.847241 -1.340544 0.646416 15 1 0 0.766615 -2.308543 1.096640 16 1 0 1.836833 -0.923999 0.634297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394435 0.000000 3 C 1.370188 2.412008 0.000000 4 C 2.411661 1.370137 2.825230 0.000000 5 H 1.074490 2.125668 2.110789 3.357176 0.000000 6 H 2.125665 1.074456 3.357363 2.110874 2.412422 7 H 2.121666 3.378575 1.074301 3.893514 2.427588 8 H 2.127590 2.727424 1.070848 2.654243 3.049654 9 H 3.378296 2.121605 3.893482 1.074287 4.225184 10 H 2.727017 2.127344 2.654539 1.070772 3.786230 11 C 2.823747 3.145033 2.209978 2.960978 3.500972 12 H 3.476846 3.936163 2.475509 3.608914 4.194331 13 H 2.897435 3.435654 2.484476 3.616228 3.252967 14 C 3.145063 2.823383 2.961589 2.208865 3.946665 15 H 3.436380 2.897567 3.617278 2.483647 4.060487 16 H 3.936214 3.477009 3.609225 2.475248 4.846112 6 7 8 9 10 6 H 0.000000 7 H 4.225252 0.000000 8 H 3.786607 1.805851 0.000000 9 H 2.427767 4.957196 3.689167 0.000000 10 H 3.049448 3.689572 2.088027 1.805626 0.000000 11 C 3.946032 2.672950 2.386901 3.735893 2.928176 12 H 4.845583 2.712334 2.351458 4.410758 3.260914 13 H 4.058937 2.664572 3.035093 4.383278 3.784450 14 C 3.500187 3.737060 2.927209 2.671172 2.387260 15 H 3.252607 4.384862 3.783882 2.662744 3.035401 16 H 4.194289 4.411430 3.259661 2.711542 2.352367 11 12 13 14 15 11 C 0.000000 12 H 1.073844 0.000000 13 H 1.070826 1.810271 0.000000 14 C 1.376050 2.124510 2.124304 0.000000 15 H 2.124075 3.041140 2.445939 1.070619 0.000000 16 H 2.124119 2.441530 3.041103 1.073754 1.809997 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 -1.294165 -0.695843 -0.290887 2 6 0 -1.292618 0.698591 -0.290991 3 6 0 -0.429598 -1.412417 0.494264 4 6 0 -0.426275 1.412811 0.494257 5 1 0 -1.830466 -1.204289 -1.070882 6 1 0 -1.827205 1.208131 -1.071403 7 1 0 -0.360378 -2.478502 0.381152 8 1 0 -0.125757 -1.044016 1.452741 9 1 0 -0.354169 2.478691 0.381145 10 1 0 -0.124695 1.044011 1.453208 11 6 0 1.528930 -0.689375 -0.230570 12 1 0 2.038040 -1.223156 0.549831 13 1 0 1.421426 -1.223915 -1.152188 14 6 0 1.530080 0.686674 -0.229956 15 1 0 1.424397 1.222022 -1.151074 16 1 0 2.040677 1.218373 0.550771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444146 3.6245961 2.3547562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5483197939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603207739 A.U. after 15 cycles Convg = 0.4358D-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 0.000037041 -0.000090441 -0.000092461 2 6 -0.000184553 0.000087265 -0.000027954 3 6 0.000160185 -0.000082590 0.000111704 4 6 0.000006688 0.000041774 0.000075337 5 1 0.000012674 -0.000004712 0.000038384 6 1 -0.000006361 -0.000006285 0.000020947 7 1 0.000023769 0.000005196 0.000019699 8 1 -0.000028816 0.000027701 0.000073378 9 1 0.000008070 0.000003323 0.000010120 10 1 0.000038300 0.000076234 0.000113438 11 6 -0.000173841 0.000064846 -0.000143353 12 1 0.000014210 -0.000057654 -0.000063420 13 1 0.000038479 -0.000003029 0.000021588 14 6 0.000052766 0.000059618 -0.000124452 15 1 -0.000035350 -0.000118505 0.000067259 16 1 0.000036739 -0.000002740 -0.000100214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184553 RMS 0.000073735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187038 RMS 0.000053112 Search for a saddle point. Step number 17 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 Eigenvalues --- -0.09016 0.01069 0.01468 0.01813 0.01878 Eigenvalues --- 0.02047 0.02254 0.02433 0.02557 0.02754 Eigenvalues --- 0.03524 0.03802 0.04288 0.04820 0.05041 Eigenvalues --- 0.09188 0.09725 0.10924 0.11747 0.11976 Eigenvalues --- 0.12613 0.12776 0.14515 0.15103 0.15177 Eigenvalues --- 0.18672 0.20538 0.29106 0.31407 0.32535 Eigenvalues --- 0.33043 0.33120 0.33352 0.34306 0.34741 Eigenvalues --- 0.34799 0.35437 0.35561 0.36040 0.62400 Eigenvalues --- 0.65638 0.668531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D13 D16 R1 1 0.52751 0.43413 0.24205 -0.23728 0.20378 R13 R19 D10 R4 A4 1 0.18145 0.17774 0.17754 0.16641 0.16533 RFO step: Lambda0=4.089311843D-07 Lambda=-2.03625793D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118988 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63510 -0.00019 0.00000 0.00003 0.00003 2.63513 R2 2.58928 -0.00006 0.00000 -0.00044 -0.00044 2.58884 R3 2.03049 -0.00001 0.00000 -0.00007 -0.00007 2.03043 R4 5.33611 0.00001 0.00000 0.00100 0.00101 5.33711 R5 5.47536 0.00005 0.00000 0.00228 0.00228 5.47764 R6 2.58918 0.00007 0.00000 -0.00018 -0.00018 2.58900 R7 2.03043 0.00001 0.00000 0.00005 0.00005 2.03048 R8 5.33542 0.00001 0.00000 0.00156 0.00156 5.33698 R9 5.47561 0.00002 0.00000 0.00233 0.00233 5.47793 R10 2.03013 -0.00001 0.00000 -0.00001 -0.00001 2.03012 R11 2.02361 -0.00001 0.00000 -0.00022 -0.00022 2.02339 R12 4.17625 -0.00014 0.00000 0.00009 0.00009 4.17635 R13 4.67803 -0.00007 0.00000 -0.00360 -0.00360 4.67443 R14 4.69498 0.00001 0.00000 0.00108 0.00108 4.69606 R15 2.03011 0.00001 0.00000 0.00006 0.00006 2.03017 R16 2.02347 0.00008 0.00000 0.00011 0.00011 2.02357 R17 4.17415 -0.00006 0.00000 0.00173 0.00173 4.17588 R18 4.69341 0.00001 0.00000 0.00174 0.00175 4.69516 R19 4.67754 -0.00008 0.00000 -0.00304 -0.00304 4.67450 R20 4.51059 -0.00005 0.00000 -0.00277 -0.00277 4.50782 R21 4.51127 -0.00008 0.00000 -0.00335 -0.00335 4.50791 R22 2.02927 -0.00002 0.00000 -0.00024 -0.00024 2.02903 R23 2.02357 -0.00004 0.00000 -0.00011 -0.00011 2.02346 R24 2.60036 0.00004 0.00000 -0.00033 -0.00033 2.60003 R25 2.02318 0.00013 0.00000 0.00063 0.00063 2.02381 R26 2.02910 0.00007 0.00000 0.00007 0.00007 2.02917 A1 2.12036 -0.00010 0.00000 -0.00035 -0.00036 2.12001 A2 2.06428 0.00004 0.00000 0.00003 0.00003 2.06431 A3 2.07537 0.00005 0.00000 0.00025 0.00025 2.07563 A4 2.11991 -0.00002 0.00000 0.00028 0.00028 2.12019 A5 2.06432 0.00001 0.00000 -0.00008 -0.00008 2.06424 A6 2.07563 0.00001 0.00000 -0.00021 -0.00021 2.07543 A7 2.09358 0.00000 0.00000 0.00034 0.00034 2.09392 A8 2.10832 0.00007 0.00000 0.00067 0.00067 2.10899 A9 2.00133 -0.00005 0.00000 -0.00025 -0.00025 2.00107 A10 2.09358 -0.00002 0.00000 0.00016 0.00016 2.09374 A11 2.10809 0.00008 0.00000 0.00071 0.00071 2.10880 A12 2.00107 -0.00004 0.00000 0.00001 0.00000 2.00108 A13 2.00969 0.00005 0.00000 0.00024 0.00024 2.00993 A14 2.09019 -0.00005 0.00000 0.00013 0.00013 2.09032 A15 2.09399 0.00000 0.00000 0.00034 0.00033 2.09433 A16 2.09390 -0.00002 0.00000 0.00024 0.00024 2.09414 A17 2.08967 0.00000 0.00000 0.00081 0.00081 2.09048 A18 2.00965 0.00003 0.00000 0.00006 0.00005 2.00970 D1 -0.00002 0.00001 0.00000 0.00012 0.00012 0.00010 D2 2.90871 -0.00001 0.00000 0.00004 0.00004 2.90875 D3 -2.90944 0.00004 0.00000 0.00044 0.00044 -2.90900 D4 -0.00071 0.00002 0.00000 0.00036 0.00036 -0.00035 D5 -3.00024 0.00004 0.00000 0.00038 0.00038 -2.99986 D6 0.58249 0.00000 0.00000 -0.00152 -0.00152 0.58097 D7 -0.09225 0.00001 0.00000 0.00003 0.00003 -0.09222 D8 -2.79271 -0.00003 0.00000 -0.00187 -0.00187 -2.79458 D9 2.99998 -0.00002 0.00000 0.00009 0.00009 3.00007 D10 -0.58409 0.00003 0.00000 0.00237 0.00237 -0.58171 D11 0.09272 0.00000 0.00000 0.00015 0.00015 0.09287 D12 2.79184 0.00005 0.00000 0.00244 0.00244 2.79427 D13 2.67798 0.00002 0.00000 0.00227 0.00227 2.68024 D14 0.00062 -0.00002 0.00000 -0.00045 -0.00045 0.00017 D15 -0.00099 0.00001 0.00000 0.00047 0.00047 -0.00052 D16 -2.67834 -0.00003 0.00000 -0.00225 -0.00225 -2.68059 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004424 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-8.136190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215258 -1.849296 -1.673217 2 6 0 -0.108164 -2.696440 -1.638835 3 6 0 -1.096569 -0.507007 -1.426325 4 6 0 1.146213 -2.223280 -1.356571 5 1 0 -2.194463 -2.291491 -1.681926 6 1 0 -0.279241 -3.757087 -1.622112 7 1 0 -1.977072 0.100872 -1.329841 8 1 0 -0.213847 0.027590 -1.711754 9 1 0 1.958130 -2.910897 -1.207794 10 1 0 1.443265 -1.240485 -1.660786 11 6 0 -0.245686 -0.504619 0.613336 12 1 0 -0.102598 0.558734 0.572408 13 1 0 -1.176044 -0.822790 1.037295 14 6 0 0.846964 -1.340098 0.646819 15 1 0 0.766781 -2.308348 1.097382 16 1 0 1.836856 -0.924258 0.632005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394451 0.000000 3 C 1.369957 2.411581 0.000000 4 C 2.411778 1.370042 2.824984 0.000000 5 H 1.074455 2.125673 2.110708 3.357175 0.000000 6 H 2.125654 1.074485 3.356990 2.110686 2.412389 7 H 2.121656 3.378350 1.074295 3.893238 2.427885 8 H 2.127678 2.727055 1.070730 2.653740 3.049897 9 H 3.378463 2.121641 3.893280 1.074319 4.225221 10 H 2.727371 2.127726 2.654001 1.070829 3.786572 11 C 2.824278 3.145674 2.210028 2.961707 3.501267 12 H 3.475551 3.935199 2.473604 3.608336 4.193055 13 H 2.898642 3.436947 2.485047 3.617298 3.253986 14 C 3.145570 2.824208 2.961299 2.209781 3.946959 15 H 3.437357 2.898797 3.617458 2.484570 4.061257 16 H 3.935117 3.475694 3.607742 2.473637 4.845115 6 7 8 9 10 6 H 0.000000 7 H 4.225151 0.000000 8 H 3.786303 1.805599 0.000000 9 H 2.427659 4.956961 3.688654 0.000000 10 H 3.049887 3.688830 2.087255 1.805703 0.000000 11 C 3.946758 2.672125 2.385435 3.736776 2.926719 12 H 4.844939 2.709584 2.347741 4.410676 3.257919 13 H 4.060394 2.664232 3.034178 4.384480 3.783503 14 C 3.501175 3.736143 2.925536 2.672394 2.385485 15 H 3.254021 4.384573 3.782788 2.663872 3.034049 16 H 4.193308 4.409737 3.256471 2.710406 2.347723 11 12 13 14 15 11 C 0.000000 12 H 1.073718 0.000000 13 H 1.070767 1.810253 0.000000 14 C 1.375875 2.124328 2.124298 0.000000 15 H 2.124342 3.041641 2.446439 1.070955 0.000000 16 H 2.124482 2.442191 3.041730 1.073791 1.810343 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 -1.293523 -0.697608 -0.290687 2 6 0 -1.293862 0.696843 -0.290811 3 6 0 -0.427784 -1.412464 0.494335 4 6 0 -0.428437 1.412519 0.493957 5 1 0 -1.829019 -1.206803 -1.070699 6 1 0 -1.829366 1.205587 -1.071154 7 1 0 -0.356360 -2.478427 0.381498 8 1 0 -0.122892 -1.043297 1.452051 9 1 0 -0.357967 2.478534 0.380783 10 1 0 -0.123835 1.043958 1.452108 11 6 0 1.530100 -0.687672 -0.230641 12 1 0 2.037741 -1.220884 0.550931 13 1 0 1.423911 -1.222672 -1.152074 14 6 0 1.529680 0.688203 -0.230113 15 1 0 1.423614 1.223767 -1.151452 16 1 0 2.037122 1.221307 0.551764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451401 3.6237233 2.3544251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5489474064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603208477 A.U. after 10 cycles Convg = 0.3473D-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 -0.000014209 0.000117145 -0.000046206 2 6 0.000162621 -0.000039624 0.000014212 3 6 -0.000088163 -0.000048506 -0.000012099 4 6 -0.000092096 -0.000036846 -0.000123684 5 1 -0.000008775 0.000005878 0.000019532 6 1 0.000004742 0.000009042 0.000001739 7 1 -0.000003646 -0.000013643 -0.000010898 8 1 0.000019725 0.000005140 -0.000028950 9 1 -0.000020877 0.000016409 0.000021546 10 1 -0.000010476 -0.000036187 0.000008149 11 6 0.000143714 -0.000068517 0.000010689 12 1 0.000029569 0.000028232 0.000007341 13 1 0.000003888 -0.000036612 0.000017199 14 6 -0.000061526 -0.000052570 0.000164060 15 1 -0.000023110 0.000116017 -0.000042063 16 1 -0.000041380 0.000034642 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164060 RMS 0.000058718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155030 RMS 0.000042397 Search for a saddle point. Step number 18 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 Eigenvalues --- -0.09325 0.01025 0.01445 0.01803 0.01854 Eigenvalues --- 0.02050 0.02247 0.02462 0.02656 0.02751 Eigenvalues --- 0.03522 0.03799 0.04329 0.04827 0.05055 Eigenvalues --- 0.09226 0.09755 0.10908 0.11730 0.11982 Eigenvalues --- 0.12618 0.12777 0.14578 0.15095 0.15185 Eigenvalues --- 0.18715 0.20491 0.29194 0.31422 0.32538 Eigenvalues --- 0.33043 0.33121 0.33354 0.34302 0.34742 Eigenvalues --- 0.34804 0.35438 0.35637 0.36102 0.62469 Eigenvalues --- 0.65646 0.668791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D13 D16 R1 1 0.52296 0.43136 0.26176 -0.25982 0.20841 D10 D6 A4 R4 R8 1 0.19746 -0.17421 0.16290 0.15999 0.15156 RFO step: Lambda0=9.723019025D-08 Lambda=-3.84609542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043543 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63513 0.00008 0.00000 0.00012 0.00012 2.63525 R2 2.58884 -0.00004 0.00000 -0.00001 -0.00001 2.58884 R3 2.03043 0.00001 0.00000 0.00003 0.00003 2.03045 R4 5.33711 -0.00001 0.00000 0.00006 0.00006 5.33717 R5 5.47764 -0.00002 0.00000 0.00054 0.00054 5.47818 R6 2.58900 -0.00014 0.00000 -0.00012 -0.00012 2.58888 R7 2.03048 -0.00001 0.00000 -0.00004 -0.00004 2.03044 R8 5.33698 0.00001 0.00000 0.00008 0.00008 5.33706 R9 5.47793 0.00003 0.00000 0.00071 0.00071 5.47864 R10 2.03012 -0.00001 0.00000 -0.00004 -0.00004 2.03009 R11 2.02339 0.00003 0.00000 0.00007 0.00007 2.02346 R12 4.17635 0.00009 0.00000 -0.00029 -0.00029 4.17606 R13 4.67443 0.00003 0.00000 -0.00001 -0.00001 4.67442 R14 4.69606 -0.00001 0.00000 0.00014 0.00014 4.69620 R15 2.03017 -0.00002 0.00000 -0.00007 -0.00007 2.03010 R16 2.02357 -0.00004 0.00000 -0.00013 -0.00013 2.02344 R17 4.17588 0.00000 0.00000 -0.00063 -0.00063 4.17525 R18 4.69516 0.00004 0.00000 0.00048 0.00048 4.69564 R19 4.67450 0.00002 0.00000 -0.00035 -0.00035 4.67415 R20 4.50782 -0.00001 0.00000 -0.00005 -0.00005 4.50777 R21 4.50791 0.00000 0.00000 -0.00024 -0.00024 4.50767 R22 2.02903 0.00002 0.00000 0.00003 0.00003 2.02906 R23 2.02346 0.00002 0.00000 0.00010 0.00010 2.02356 R24 2.60003 -0.00016 0.00000 -0.00010 -0.00010 2.59992 R25 2.02381 -0.00014 0.00000 -0.00042 -0.00042 2.02340 R26 2.02917 -0.00003 0.00000 -0.00010 -0.00010 2.02907 A1 2.12001 0.00003 0.00000 -0.00005 -0.00005 2.11996 A2 2.06431 -0.00001 0.00000 0.00000 0.00000 2.06431 A3 2.07563 -0.00003 0.00000 -0.00012 -0.00012 2.07551 A4 2.12019 -0.00001 0.00000 -0.00023 -0.00023 2.11996 A5 2.06424 0.00001 0.00000 0.00002 0.00002 2.06426 A6 2.07543 0.00000 0.00000 0.00012 0.00012 2.07555 A7 2.09392 -0.00002 0.00000 -0.00007 -0.00007 2.09385 A8 2.10899 -0.00002 0.00000 -0.00025 -0.00025 2.10874 A9 2.00107 0.00002 0.00000 0.00012 0.00012 2.00120 A10 2.09374 0.00001 0.00000 0.00012 0.00012 2.09386 A11 2.10880 0.00000 0.00000 0.00004 0.00004 2.10884 A12 2.00108 0.00000 0.00000 -0.00001 -0.00001 2.00106 A13 2.00993 0.00004 0.00000 0.00027 0.00027 2.01020 A14 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09031 A15 2.09433 -0.00005 0.00000 -0.00058 -0.00058 2.09375 A16 2.09414 0.00000 0.00000 -0.00013 -0.00013 2.09401 A17 2.09048 -0.00004 0.00000 -0.00036 -0.00036 2.09012 A18 2.00970 0.00005 0.00000 0.00039 0.00039 2.01009 D1 0.00010 -0.00002 0.00000 -0.00013 -0.00013 -0.00003 D2 2.90875 -0.00002 0.00000 -0.00054 -0.00054 2.90821 D3 -2.90900 0.00001 0.00000 0.00070 0.00070 -2.90830 D4 -0.00035 0.00001 0.00000 0.00029 0.00029 -0.00006 D5 -2.99986 0.00000 0.00000 0.00018 0.00018 -2.99968 D6 0.58097 0.00004 0.00000 0.00065 0.00065 0.58162 D7 -0.09222 -0.00002 0.00000 -0.00064 -0.00064 -0.09287 D8 -2.79458 0.00001 0.00000 -0.00016 -0.00016 -2.79475 D9 3.00007 -0.00003 0.00000 -0.00057 -0.00057 2.99951 D10 -0.58171 0.00000 0.00000 -0.00017 -0.00017 -0.58188 D11 0.09287 -0.00002 0.00000 -0.00014 -0.00014 0.09273 D12 2.79427 0.00000 0.00000 0.00025 0.00025 2.79453 D13 2.68024 0.00002 0.00000 -0.00041 -0.00041 2.67983 D14 0.00017 -0.00002 0.00000 -0.00026 -0.00026 -0.00008 D15 -0.00052 0.00005 0.00000 0.00031 0.00031 -0.00022 D16 -2.68059 0.00001 0.00000 0.00046 0.00046 -2.68013 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.436963D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.37 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8243 -DE/DX = 0.0 ! ! R5 R(1,13) 2.8986 -DE/DX = 0.0 ! ! R6 R(2,4) 1.37 -DE/DX = -0.0001 ! ! R7 R(2,6) 1.0745 -DE/DX = 0.0 ! ! R8 R(2,14) 2.8242 -DE/DX = 0.0 ! ! R9 R(2,15) 2.8988 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,8) 1.0707 -DE/DX = 0.0 ! ! R12 R(3,11) 2.21 -DE/DX = 0.0001 ! ! R13 R(3,12) 2.4736 -DE/DX = 0.0 ! ! R14 R(3,13) 2.485 -DE/DX = 0.0 ! ! R15 R(4,9) 1.0743 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0708 -DE/DX = 0.0 ! ! R17 R(4,14) 2.2098 -DE/DX = 0.0 ! ! R18 R(4,15) 2.4846 -DE/DX = 0.0 ! ! R19 R(4,16) 2.4736 -DE/DX = 0.0 ! ! R20 R(8,11) 2.3854 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3855 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3759 -DE/DX = -0.0002 ! ! R25 R(14,15) 1.071 -DE/DX = -0.0001 ! ! R26 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4675 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.2763 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.9246 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.478 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.2723 -DE/DX = 0.0 ! ! A6 A(4,2,6) 118.9132 -DE/DX = 0.0 ! ! A7 A(1,3,7) 119.9728 -DE/DX = 0.0 ! ! A8 A(1,3,8) 120.836 -DE/DX = 0.0 ! ! A9 A(7,3,8) 114.6531 -DE/DX = 0.0 ! ! A10 A(2,4,9) 119.9623 -DE/DX = 0.0 ! ! A11 A(2,4,10) 120.8254 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.6532 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.1606 -DE/DX = 0.0 ! ! A14 A(12,11,14) 119.7667 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9962 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.9855 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.7755 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.1475 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0057 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 166.659 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -166.6734 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0202 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) -171.8791 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) 33.2869 -DE/DX = 0.0 ! ! D7 D(5,1,3,7) -5.2839 -DE/DX = 0.0 ! ! D8 D(5,1,3,8) -160.1178 -DE/DX = 0.0 ! ! D9 D(1,2,4,9) 171.8914 -DE/DX = 0.0 ! ! D10 D(1,2,4,10) -33.3298 -DE/DX = 0.0 ! ! D11 D(6,2,4,9) 5.3213 -DE/DX = 0.0 ! ! D12 D(6,2,4,10) 160.1001 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 153.5666 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 0.01 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -0.0298 -DE/DX = 0.0001 ! ! D16 D(13,11,14,16) -153.5864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215258 -1.849296 -1.673217 2 6 0 -0.108164 -2.696440 -1.638835 3 6 0 -1.096569 -0.507007 -1.426325 4 6 0 1.146213 -2.223280 -1.356571 5 1 0 -2.194463 -2.291491 -1.681926 6 1 0 -0.279241 -3.757087 -1.622112 7 1 0 -1.977072 0.100872 -1.329841 8 1 0 -0.213847 0.027590 -1.711754 9 1 0 1.958130 -2.910897 -1.207794 10 1 0 1.443265 -1.240485 -1.660786 11 6 0 -0.245686 -0.504619 0.613336 12 1 0 -0.102598 0.558734 0.572408 13 1 0 -1.176044 -0.822790 1.037295 14 6 0 0.846964 -1.340098 0.646819 15 1 0 0.766781 -2.308348 1.097382 16 1 0 1.836856 -0.924258 0.632005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394451 0.000000 3 C 1.369957 2.411581 0.000000 4 C 2.411778 1.370042 2.824984 0.000000 5 H 1.074455 2.125673 2.110708 3.357175 0.000000 6 H 2.125654 1.074485 3.356990 2.110686 2.412389 7 H 2.121656 3.378350 1.074295 3.893238 2.427885 8 H 2.127678 2.727055 1.070730 2.653740 3.049897 9 H 3.378463 2.121641 3.893280 1.074319 4.225221 10 H 2.727371 2.127726 2.654001 1.070829 3.786572 11 C 2.824278 3.145674 2.210028 2.961707 3.501267 12 H 3.475551 3.935199 2.473604 3.608336 4.193055 13 H 2.898642 3.436947 2.485047 3.617298 3.253986 14 C 3.145570 2.824208 2.961299 2.209781 3.946959 15 H 3.437357 2.898797 3.617458 2.484570 4.061257 16 H 3.935117 3.475694 3.607742 2.473637 4.845115 6 7 8 9 10 6 H 0.000000 7 H 4.225151 0.000000 8 H 3.786303 1.805599 0.000000 9 H 2.427659 4.956961 3.688654 0.000000 10 H 3.049887 3.688830 2.087255 1.805703 0.000000 11 C 3.946758 2.672125 2.385435 3.736776 2.926719 12 H 4.844939 2.709584 2.347741 4.410676 3.257919 13 H 4.060394 2.664232 3.034178 4.384480 3.783503 14 C 3.501175 3.736143 2.925536 2.672394 2.385485 15 H 3.254021 4.384573 3.782788 2.663872 3.034049 16 H 4.193308 4.409737 3.256471 2.710406 2.347723 11 12 13 14 15 11 C 0.000000 12 H 1.073718 0.000000 13 H 1.070767 1.810253 0.000000 14 C 1.375875 2.124328 2.124298 0.000000 15 H 2.124342 3.041641 2.446439 1.070955 0.000000 16 H 2.124482 2.442191 3.041730 1.073791 1.810343 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 -1.293523 -0.697608 -0.290687 2 6 0 -1.293862 0.696843 -0.290811 3 6 0 -0.427784 -1.412464 0.494335 4 6 0 -0.428437 1.412519 0.493957 5 1 0 -1.829019 -1.206803 -1.070699 6 1 0 -1.829366 1.205587 -1.071154 7 1 0 -0.356360 -2.478427 0.381498 8 1 0 -0.122892 -1.043297 1.452051 9 1 0 -0.357967 2.478534 0.380783 10 1 0 -0.123835 1.043958 1.452108 11 6 0 1.530100 -0.687672 -0.230641 12 1 0 2.037741 -1.220884 0.550931 13 1 0 1.423911 -1.222672 -1.152074 14 6 0 1.529680 0.688203 -0.230113 15 1 0 1.423614 1.223767 -1.151452 16 1 0 2.037122 1.221307 0.551764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451401 3.6237233 2.3544251 ********************************************************************** 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 -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09752 -1.01486 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79318 -0.71240 -0.67580 -0.63964 -0.59520 Alpha occ. eigenvalues -- -0.56723 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47756 -0.30290 -0.30088 Alpha virt. eigenvalues -- 0.14235 0.17300 0.26625 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32849 0.33401 0.33550 0.35650 0.39607 Alpha virt. eigenvalues -- 0.39623 0.43798 0.44670 0.49574 0.53399 Alpha virt. eigenvalues -- 0.60227 0.66373 0.83948 0.88187 0.92835 Alpha virt. eigenvalues -- 0.97467 1.00371 1.00724 1.02727 1.06609 Alpha virt. eigenvalues -- 1.08576 1.08628 1.10666 1.12704 1.18695 Alpha virt. eigenvalues -- 1.20787 1.30192 1.31996 1.32445 1.33315 Alpha virt. eigenvalues -- 1.37297 1.38085 1.39957 1.42612 1.44082 Alpha virt. eigenvalues -- 1.47234 1.52618 1.57286 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78606 1.88033 1.92886 2.21303 2.29897 Alpha virt. eigenvalues -- 2.77267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237733 0.426561 0.465019 -0.101903 0.406084 -0.038921 2 C 0.426561 5.237692 -0.101955 0.465002 -0.038904 0.406077 3 C 0.465019 -0.101955 5.307899 -0.029665 -0.038967 0.002421 4 C -0.101903 0.465002 -0.029665 5.308006 0.002418 -0.038987 5 H 0.406084 -0.038904 -0.038967 0.002418 0.451102 -0.001632 6 H -0.038921 0.406077 0.002421 -0.038987 -0.001632 0.451181 7 H -0.046096 0.003346 0.391029 0.000194 -0.002542 -0.000044 8 H -0.053636 0.000361 0.400345 -0.000048 0.001902 0.000042 9 H 0.003346 -0.046100 0.000194 0.391035 -0.000044 -0.002545 10 H 0.000361 -0.053646 -0.000048 0.400321 0.000042 0.001903 11 C -0.028663 -0.023479 0.056915 -0.016141 0.000677 -0.000029 12 H 0.000491 0.000116 -0.010760 0.001088 -0.000006 0.000001 13 H -0.003431 0.000716 -0.010031 0.000838 0.000067 0.000006 14 C -0.023475 -0.028683 -0.016152 0.056916 -0.000030 0.000678 15 H 0.000716 -0.003440 0.000840 -0.010062 0.000006 0.000067 16 H 0.000116 0.000491 0.001088 -0.010768 0.000001 -0.000006 7 8 9 10 11 12 1 C -0.046096 -0.053636 0.003346 0.000361 -0.028663 0.000491 2 C 0.003346 0.000361 -0.046100 -0.053646 -0.023479 0.000116 3 C 0.391029 0.400345 0.000194 -0.000048 0.056915 -0.010760 4 C 0.000194 -0.000048 0.391035 0.400321 -0.016141 0.001088 5 H -0.002542 0.001902 -0.000044 0.000042 0.000677 -0.000006 6 H -0.000044 0.000042 -0.002545 0.001903 -0.000029 0.000001 7 H 0.470290 -0.024173 -0.000001 -0.000035 -0.005120 -0.000035 8 H -0.024173 0.464802 -0.000035 0.004265 -0.018142 -0.001613 9 H -0.000001 -0.000035 0.470308 -0.024173 0.000406 -0.000009 10 H -0.000035 0.004265 -0.024173 0.464870 -0.004672 0.000160 11 C -0.005120 -0.018142 0.000406 -0.004672 5.343427 0.392400 12 H -0.000035 -0.001613 -0.000009 0.000160 0.392400 0.478574 13 H -0.000223 0.000591 -0.000011 0.000012 0.396618 -0.024587 14 C 0.000407 -0.004684 -0.005117 -0.018151 0.439761 -0.049488 15 H -0.000011 0.000012 -0.000223 0.000590 -0.046123 0.002162 16 H -0.000009 0.000160 -0.000034 -0.001614 -0.049468 -0.002411 13 14 15 16 1 C -0.003431 -0.023475 0.000716 0.000116 2 C 0.000716 -0.028683 -0.003440 0.000491 3 C -0.010031 -0.016152 0.000840 0.001088 4 C 0.000838 0.056916 -0.010062 -0.010768 5 H 0.000067 -0.000030 0.000006 0.000001 6 H 0.000006 0.000678 0.000067 -0.000006 7 H -0.000223 0.000407 -0.000011 -0.000009 8 H 0.000591 -0.004684 0.000012 0.000160 9 H -0.000011 -0.005117 -0.000223 -0.000034 10 H 0.000012 -0.018151 0.000590 -0.001614 11 C 0.396618 0.439761 -0.046123 -0.049468 12 H -0.024587 -0.049488 0.002162 -0.002411 13 H 0.461662 -0.046109 -0.002514 0.002161 14 C -0.046109 5.343430 0.396608 0.392395 15 H -0.002514 0.396608 0.461773 -0.024597 16 H 0.002161 0.392395 -0.024597 0.478601 Mulliken atomic charges: 1 1 C -0.244299 2 C -0.244158 3 C -0.418172 4 C -0.418243 5 H 0.219827 6 H 0.219790 7 H 0.213020 8 H 0.229853 9 H 0.213001 10 H 0.229817 11 C -0.438367 12 H 0.213916 13 H 0.224235 14 C -0.438307 15 H 0.224195 16 H 0.213892 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024472 2 C -0.024368 3 C 0.024700 4 C 0.024575 11 C -0.000215 14 C -0.000220 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5706 Y= -0.0003 Z= 0.0651 Tot= 0.5743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4423 YY= -35.8760 ZZ= -37.4495 XY= -0.0019 XZ= 3.1339 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8531 YY= 2.7133 ZZ= 1.1398 XY= -0.0019 XZ= 3.1339 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5730 YYY= 0.0000 ZZZ= 0.4238 XYY= 1.5860 XXY= -0.0043 XXZ= -2.4915 XZZ= 1.1412 YZZ= 0.0006 YYZ= -1.1531 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2253 YYYY= -301.8538 ZZZZ= -99.5684 XXXY= -0.0057 XXXZ= 20.6277 YYYX= -0.0117 YYYZ= 0.0005 ZZZX= 4.3737 ZZZY= 0.0049 XXYY= -119.1893 XXZZ= -80.2129 YYZZ= -69.6706 XXYZ= 0.0047 YYXZ= 5.4956 ZZXY= -0.0015 N-N= 2.275489474064D+02 E-N=-9.933980111368D+02 KE= 2.311838853664D+02 1|1|UNPC-CH-LAPTOP-23|FTS|RHF|3-21G|C6H10|LO07|16-Dec-2009|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||ts guess 2||0,1|C,- 1.215258435,-1.8492961568,-1.6732166557|C,-0.1081638385,-2.6964402272, -1.6388347434|C,-1.0965694898,-0.5070067927,-1.4263248293|C,1.14621274 67,-2.2232802775,-1.3565706032|H,-2.194463143,-2.291491413,-1.68192634 64|H,-0.2792412702,-3.7570869407,-1.6221121243|H,-1.9770717313,0.10087 23909,-1.329841238|H,-0.2138469414,0.0275900425,-1.7117537729|H,1.9581 301455,-2.910896806,-1.2077940869|H,1.4432649603,-1.2404848848,-1.6607 859662|C,-0.2456858904,-0.5046189614,0.6133355086|H,-0.1025976194,0.55 87342432,0.5724083604|H,-1.1760443542,-0.8227897728,1.0372949617|C,0.8 469643516,-1.3400982392,0.6468193363|H,0.7667807449,-2.3083483275,1.09 73821231|H,1.8368558643,-0.9242578669,0.6320051661||Version=IA32W-G09R evA.02|State=1-A|HF=-231.6032085|RMSD=3.473e-009|RMSF=5.872e-005|Dipol e=0.0870166,0.1208819,0.1699235|Quadrupole=1.9659053,1.8729377,-3.8388 43,-0.0851037,-0.4436258,-0.8165628|PG=C01 [X(C6H10)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 19:51:29 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ---------- ts guess 2 ---------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\ts_guess_two.chk Charge = 0 Multiplicity = 1 C,0,-1.215258435,-1.8492961568,-1.6732166557 C,0,-0.1081638385,-2.6964402272,-1.6388347434 C,0,-1.0965694898,-0.5070067927,-1.4263248293 C,0,1.1462127467,-2.2232802775,-1.3565706032 H,0,-2.194463143,-2.291491413,-1.6819263464 H,0,-0.2792412702,-3.7570869407,-1.6221121243 H,0,-1.9770717313,0.1008723909,-1.329841238 H,0,-0.2138469414,0.0275900425,-1.7117537729 H,0,1.9581301455,-2.910896806,-1.2077940869 H,0,1.4432649603,-1.2404848848,-1.6607859662 C,0,-0.2456858904,-0.5046189614,0.6133355086 H,0,-0.1025976194,0.5587342432,0.5724083604 H,0,-1.1760443542,-0.8227897728,1.0372949617 C,0,0.8469643516,-1.3400982392,0.6468193363 H,0,0.7667807449,-2.3083483275,1.0973821231 H,0,1.8368558643,-0.9242578669,0.6320051661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.37 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8243 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.8986 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.37 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.8242 calculate D2E/DX2 analytically ! ! R9 R(2,15) 2.8988 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.0707 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.21 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4736 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.485 calculate D2E/DX2 analytically ! ! R15 R(4,9) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0708 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.2098 calculate D2E/DX2 analytically ! ! R18 R(4,15) 2.4846 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.4736 calculate D2E/DX2 analytically ! ! R20 R(8,11) 2.3854 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3855 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.071 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4675 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.2763 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.9246 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.478 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.2723 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 118.9132 calculate D2E/DX2 analytically ! ! A7 A(1,3,7) 119.9728 calculate D2E/DX2 analytically ! ! A8 A(1,3,8) 120.836 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 114.6531 calculate D2E/DX2 analytically ! ! A10 A(2,4,9) 119.9623 calculate D2E/DX2 analytically ! ! A11 A(2,4,10) 120.8254 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 114.6532 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.1606 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 119.7667 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 119.9962 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 119.9855 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.7755 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.1475 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0057 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 166.659 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -166.6734 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0202 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,7) -171.8791 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,8) 33.2869 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,7) -5.2839 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,8) -160.1178 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,9) 171.8914 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,10) -33.3298 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,9) 5.3213 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,10) 160.1001 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) 153.5666 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 0.01 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -0.0298 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -153.5864 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215258 -1.849296 -1.673217 2 6 0 -0.108164 -2.696440 -1.638835 3 6 0 -1.096569 -0.507007 -1.426325 4 6 0 1.146213 -2.223280 -1.356571 5 1 0 -2.194463 -2.291491 -1.681926 6 1 0 -0.279241 -3.757087 -1.622112 7 1 0 -1.977072 0.100872 -1.329841 8 1 0 -0.213847 0.027590 -1.711754 9 1 0 1.958130 -2.910897 -1.207794 10 1 0 1.443265 -1.240485 -1.660786 11 6 0 -0.245686 -0.504619 0.613336 12 1 0 -0.102598 0.558734 0.572408 13 1 0 -1.176044 -0.822790 1.037295 14 6 0 0.846964 -1.340098 0.646819 15 1 0 0.766781 -2.308348 1.097382 16 1 0 1.836856 -0.924258 0.632005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394451 0.000000 3 C 1.369957 2.411581 0.000000 4 C 2.411778 1.370042 2.824984 0.000000 5 H 1.074455 2.125673 2.110708 3.357175 0.000000 6 H 2.125654 1.074485 3.356990 2.110686 2.412389 7 H 2.121656 3.378350 1.074295 3.893238 2.427885 8 H 2.127678 2.727055 1.070730 2.653740 3.049897 9 H 3.378463 2.121641 3.893280 1.074319 4.225221 10 H 2.727371 2.127726 2.654001 1.070829 3.786572 11 C 2.824278 3.145674 2.210028 2.961707 3.501267 12 H 3.475551 3.935199 2.473604 3.608336 4.193055 13 H 2.898642 3.436947 2.485047 3.617298 3.253986 14 C 3.145570 2.824208 2.961299 2.209781 3.946959 15 H 3.437357 2.898797 3.617458 2.484570 4.061257 16 H 3.935117 3.475694 3.607742 2.473637 4.845115 6 7 8 9 10 6 H 0.000000 7 H 4.225151 0.000000 8 H 3.786303 1.805599 0.000000 9 H 2.427659 4.956961 3.688654 0.000000 10 H 3.049887 3.688830 2.087255 1.805703 0.000000 11 C 3.946758 2.672125 2.385435 3.736776 2.926719 12 H 4.844939 2.709584 2.347741 4.410676 3.257919 13 H 4.060394 2.664232 3.034178 4.384480 3.783503 14 C 3.501175 3.736143 2.925536 2.672394 2.385485 15 H 3.254021 4.384573 3.782788 2.663872 3.034049 16 H 4.193308 4.409737 3.256471 2.710406 2.347723 11 12 13 14 15 11 C 0.000000 12 H 1.073718 0.000000 13 H 1.070767 1.810253 0.000000 14 C 1.375875 2.124328 2.124298 0.000000 15 H 2.124342 3.041641 2.446439 1.070955 0.000000 16 H 2.124482 2.442191 3.041730 1.073791 1.810343 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 -1.293523 -0.697608 -0.290687 2 6 0 -1.293862 0.696843 -0.290811 3 6 0 -0.427784 -1.412464 0.494335 4 6 0 -0.428437 1.412519 0.493957 5 1 0 -1.829019 -1.206803 -1.070699 6 1 0 -1.829366 1.205587 -1.071154 7 1 0 -0.356360 -2.478427 0.381498 8 1 0 -0.122892 -1.043297 1.452051 9 1 0 -0.357967 2.478534 0.380783 10 1 0 -0.123835 1.043958 1.452108 11 6 0 1.530100 -0.687672 -0.230641 12 1 0 2.037741 -1.220884 0.550931 13 1 0 1.423911 -1.222672 -1.152074 14 6 0 1.529680 0.688203 -0.230113 15 1 0 1.423614 1.223767 -1.151452 16 1 0 2.037122 1.221307 0.551764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451401 3.6237233 2.3544251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5489474064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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 checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\ts_guess_two.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603208477 A.U. after 1 cycles Convg = 0.1060D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.34D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.10D-05 2.19D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-06 5.86D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.01D-08 4.08D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.68D-09 1.30D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-10 2.37D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-12 3.39D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.23D-14 3.75D-08. Inverted reduced A of dimension 33 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-03 1.64D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.18D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 2.69D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17188 -11.17141 -11.16236 -11.16212 -11.15596 Alpha occ. eigenvalues -- -11.15556 -1.09752 -1.01486 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79317 -0.71240 -0.67580 -0.63964 -0.59520 Alpha occ. eigenvalues -- -0.56723 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47756 -0.30290 -0.30088 Alpha virt. eigenvalues -- 0.14235 0.17300 0.26625 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32849 0.33401 0.33550 0.35650 0.39607 Alpha virt. eigenvalues -- 0.39623 0.43798 0.44670 0.49574 0.53399 Alpha virt. eigenvalues -- 0.60227 0.66373 0.83948 0.88187 0.92835 Alpha virt. eigenvalues -- 0.97467 1.00371 1.00724 1.02727 1.06609 Alpha virt. eigenvalues -- 1.08576 1.08628 1.10666 1.12704 1.18695 Alpha virt. eigenvalues -- 1.20787 1.30192 1.31996 1.32445 1.33315 Alpha virt. eigenvalues -- 1.37297 1.38085 1.39957 1.42612 1.44082 Alpha virt. eigenvalues -- 1.47234 1.52618 1.57286 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78606 1.88033 1.92886 2.21303 2.29897 Alpha virt. eigenvalues -- 2.77267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237733 0.426561 0.465019 -0.101903 0.406084 -0.038921 2 C 0.426561 5.237692 -0.101955 0.465002 -0.038904 0.406077 3 C 0.465019 -0.101955 5.307899 -0.029665 -0.038967 0.002421 4 C -0.101903 0.465002 -0.029665 5.308006 0.002418 -0.038987 5 H 0.406084 -0.038904 -0.038967 0.002418 0.451102 -0.001632 6 H -0.038921 0.406077 0.002421 -0.038987 -0.001632 0.451181 7 H -0.046096 0.003346 0.391029 0.000194 -0.002542 -0.000044 8 H -0.053636 0.000361 0.400345 -0.000048 0.001902 0.000042 9 H 0.003346 -0.046100 0.000194 0.391035 -0.000044 -0.002545 10 H 0.000361 -0.053646 -0.000048 0.400321 0.000042 0.001903 11 C -0.028663 -0.023479 0.056915 -0.016141 0.000677 -0.000029 12 H 0.000491 0.000116 -0.010760 0.001088 -0.000006 0.000001 13 H -0.003431 0.000716 -0.010031 0.000838 0.000067 0.000006 14 C -0.023475 -0.028683 -0.016152 0.056916 -0.000030 0.000678 15 H 0.000716 -0.003440 0.000840 -0.010062 0.000006 0.000067 16 H 0.000116 0.000491 0.001088 -0.010768 0.000001 -0.000006 7 8 9 10 11 12 1 C -0.046096 -0.053636 0.003346 0.000361 -0.028663 0.000491 2 C 0.003346 0.000361 -0.046100 -0.053646 -0.023479 0.000116 3 C 0.391029 0.400345 0.000194 -0.000048 0.056915 -0.010760 4 C 0.000194 -0.000048 0.391035 0.400321 -0.016141 0.001088 5 H -0.002542 0.001902 -0.000044 0.000042 0.000677 -0.000006 6 H -0.000044 0.000042 -0.002545 0.001903 -0.000029 0.000001 7 H 0.470290 -0.024173 -0.000001 -0.000035 -0.005120 -0.000035 8 H -0.024173 0.464802 -0.000035 0.004265 -0.018142 -0.001613 9 H -0.000001 -0.000035 0.470308 -0.024173 0.000406 -0.000009 10 H -0.000035 0.004265 -0.024173 0.464870 -0.004672 0.000160 11 C -0.005120 -0.018142 0.000406 -0.004672 5.343427 0.392400 12 H -0.000035 -0.001613 -0.000009 0.000160 0.392400 0.478574 13 H -0.000223 0.000591 -0.000011 0.000012 0.396618 -0.024587 14 C 0.000407 -0.004684 -0.005117 -0.018151 0.439761 -0.049488 15 H -0.000011 0.000012 -0.000223 0.000590 -0.046123 0.002162 16 H -0.000009 0.000160 -0.000034 -0.001614 -0.049468 -0.002411 13 14 15 16 1 C -0.003431 -0.023475 0.000716 0.000116 2 C 0.000716 -0.028683 -0.003440 0.000491 3 C -0.010031 -0.016152 0.000840 0.001088 4 C 0.000838 0.056916 -0.010062 -0.010768 5 H 0.000067 -0.000030 0.000006 0.000001 6 H 0.000006 0.000678 0.000067 -0.000006 7 H -0.000223 0.000407 -0.000011 -0.000009 8 H 0.000591 -0.004684 0.000012 0.000160 9 H -0.000011 -0.005117 -0.000223 -0.000034 10 H 0.000012 -0.018151 0.000590 -0.001614 11 C 0.396618 0.439761 -0.046123 -0.049468 12 H -0.024587 -0.049488 0.002162 -0.002411 13 H 0.461662 -0.046109 -0.002514 0.002161 14 C -0.046109 5.343430 0.396608 0.392395 15 H -0.002514 0.396608 0.461773 -0.024597 16 H 0.002161 0.392395 -0.024597 0.478601 Mulliken atomic charges: 1 1 C -0.244299 2 C -0.244158 3 C -0.418172 4 C -0.418243 5 H 0.219827 6 H 0.219790 7 H 0.213020 8 H 0.229853 9 H 0.213001 10 H 0.229817 11 C -0.438367 12 H 0.213916 13 H 0.224235 14 C -0.438307 15 H 0.224195 16 H 0.213892 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024472 2 C -0.024368 3 C 0.024700 4 C 0.024575 11 C -0.000215 14 C -0.000220 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.109180 2 C -0.109180 3 C 0.065623 4 C 0.065626 5 H 0.029521 6 H 0.029482 7 H 0.016477 8 H 0.012603 9 H 0.016457 10 H 0.012590 11 C -0.048214 12 H 0.024007 13 H 0.009191 14 C -0.048095 15 H 0.009140 16 H 0.023950 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079658 2 C -0.079698 3 C 0.094703 4 C 0.094673 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.015016 12 H 0.000000 13 H 0.000000 14 C -0.015004 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5706 Y= -0.0003 Z= 0.0651 Tot= 0.5743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4423 YY= -35.8760 ZZ= -37.4495 XY= -0.0019 XZ= 3.1339 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8531 YY= 2.7133 ZZ= 1.1398 XY= -0.0019 XZ= 3.1339 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5730 YYY= 0.0000 ZZZ= 0.4238 XYY= 1.5860 XXY= -0.0043 XXZ= -2.4915 XZZ= 1.1412 YZZ= 0.0006 YYZ= -1.1531 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2253 YYYY= -301.8538 ZZZZ= -99.5684 XXXY= -0.0057 XXXZ= 20.6277 YYYX= -0.0117 YYYZ= 0.0005 ZZZX= 4.3737 ZZZY= 0.0049 XXYY= -119.1893 XXZZ= -80.2129 YYZZ= -69.6706 XXYZ= 0.0047 YYXZ= 5.4956 ZZXY= -0.0015 N-N= 2.275489474064D+02 E-N=-9.933980109287D+02 KE= 2.311838852896D+02 Exact polarizability: 65.841 -0.005 73.847 7.856 0.000 45.331 Approx polarizability: 63.433 -0.006 72.921 9.127 0.002 42.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.4575 -3.6067 -2.3766 -0.0006 -0.0004 -0.0002 Low frequencies --- 7.0784 166.9296 284.3469 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8894906 2.3392496 1.2194634 Diagonal vibrational hyperpolarizability: 63.4086136 -0.0024508 4.2775168 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.4575 166.9289 284.3469 Red. masses -- 7.0124 2.0108 4.4010 Frc consts -- 2.7609 0.0330 0.2097 IR Inten -- 9.3554 0.6937 1.1481 Raman Activ -- 186.3388 0.1525 5.9301 Depolar (P) -- 0.4418 0.7500 0.7500 Depolar (U) -- 0.6128 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 2 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 3 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 4 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 5 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.11 6 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.12 7 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 8 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 9 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 10 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 11 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 12 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 13 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 14 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 15 1 0.20 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 16 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 4 5 6 A A A Frequencies -- 324.5512 427.0429 476.3685 Red. masses -- 2.7574 2.5602 2.6336 Frc consts -- 0.1711 0.2751 0.3521 IR Inten -- 0.5679 0.2487 2.9946 Raman Activ -- 10.2662 8.2696 7.0719 Depolar (P) -- 0.6211 0.7171 0.7500 Depolar (U) -- 0.7663 0.8352 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 3 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 4 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 5 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 6 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 7 1 -0.03 0.03 0.28 0.04 0.20 0.33 -0.14 0.01 0.05 8 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.30 0.05 -0.13 9 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 0.14 0.01 -0.05 10 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.05 0.13 11 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 12 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 13 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 14 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 15 1 -0.26 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.08 16 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 7 8 9 A A A Frequencies -- 567.4860 668.8238 730.6183 Red. masses -- 2.6473 2.0083 1.1028 Frc consts -- 0.5023 0.5293 0.3468 IR Inten -- 0.5457 0.2252 4.0990 Raman Activ -- 6.5110 1.1943 15.1633 Depolar (P) -- 0.7500 0.7500 0.5998 Depolar (U) -- 0.8571 0.8571 0.7499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 2 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 3 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 4 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 5 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 6 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 7 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 8 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 9 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 10 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 11 6 -0.13 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 12 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 13 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 14 6 0.13 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 15 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 16 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 10 11 12 A A A Frequencies -- 789.4616 868.0386 896.3397 Red. masses -- 1.2066 1.2970 1.4427 Frc consts -- 0.4431 0.5758 0.6829 IR Inten -- 45.8529 0.7185 1.1251 Raman Activ -- 9.6403 107.8998 4.5751 Depolar (P) -- 0.6687 0.2146 0.7500 Depolar (U) -- 0.8015 0.3533 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 0.11 0.03 -0.05 2 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 -0.11 0.03 0.05 3 6 0.01 0.05 0.00 -0.02 -0.02 0.05 0.02 -0.04 -0.02 4 6 0.01 -0.05 0.00 -0.02 0.02 0.05 -0.02 -0.04 0.02 5 1 0.37 0.04 -0.29 0.04 0.04 -0.07 -0.09 -0.01 0.12 6 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 0.09 -0.01 -0.12 7 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 -0.44 -0.11 0.32 8 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 0.29 0.13 -0.18 9 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 0.44 -0.11 -0.32 10 1 -0.14 0.09 0.11 -0.32 0.17 0.21 -0.29 0.13 0.18 11 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 -0.04 0.02 0.01 12 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 -0.11 0.02 0.05 13 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 0.01 -0.02 0.03 14 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 0.04 0.02 -0.01 15 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.00 -0.02 -0.03 16 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 0.11 0.02 -0.05 13 14 15 A A A Frequencies -- 966.3204 1045.2539 1090.4367 Red. masses -- 1.0263 1.7383 1.2141 Frc consts -- 0.5646 1.1190 0.8505 IR Inten -- 0.4683 16.7556 18.8502 Raman Activ -- 7.3794 11.3317 6.4814 Depolar (P) -- 0.6233 0.0494 0.1018 Depolar (U) -- 0.7680 0.0941 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 2 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 3 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 5 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 6 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 7 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.38 0.03 -0.18 8 1 0.04 0.01 -0.03 0.10 -0.27 0.10 -0.23 -0.10 0.17 9 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.38 -0.03 -0.18 10 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 11 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 12 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.07 -0.03 0.02 13 1 -0.09 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 14 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 15 1 -0.09 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 16 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.07 0.02 0.02 16 17 18 A A A Frequencies -- 1098.0154 1116.2078 1145.9812 Red. masses -- 1.1652 1.1513 1.2002 Frc consts -- 0.8277 0.8452 0.9287 IR Inten -- 15.9219 0.6086 12.5196 Raman Activ -- 1.8829 0.4136 0.8715 Depolar (P) -- 0.7498 0.7494 0.7499 Depolar (U) -- 0.8570 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 -0.04 -0.06 0.00 0.06 2 6 -0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 3 6 -0.05 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 -0.02 4 6 0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.02 5 1 0.03 -0.04 0.02 -0.20 -0.02 0.14 0.43 0.09 -0.34 6 1 -0.03 -0.04 -0.02 0.20 -0.02 -0.14 -0.43 0.09 0.34 7 1 0.27 0.04 -0.16 0.09 0.02 -0.08 -0.12 -0.04 0.14 8 1 0.30 0.07 -0.14 0.06 0.00 -0.02 0.20 0.09 -0.13 9 1 -0.27 0.04 0.16 -0.09 0.02 0.08 0.12 -0.04 -0.14 10 1 -0.30 0.07 0.13 -0.06 0.00 0.02 -0.20 0.09 0.13 11 6 0.05 0.01 -0.04 0.04 0.00 0.05 0.02 0.01 0.02 12 1 -0.44 -0.08 0.21 0.28 -0.07 -0.16 0.08 -0.03 -0.04 13 1 -0.13 -0.11 0.06 -0.54 0.00 0.12 -0.25 -0.01 0.07 14 6 -0.05 0.01 0.04 -0.04 0.00 -0.05 -0.02 0.01 -0.02 15 1 0.13 -0.11 -0.06 0.54 0.00 -0.12 0.25 -0.01 -0.07 16 1 0.44 -0.08 -0.21 -0.28 -0.07 0.16 -0.08 -0.02 0.04 19 20 21 A A A Frequencies -- 1176.1856 1176.6802 1213.3371 Red. masses -- 1.2876 1.2034 1.4728 Frc consts -- 1.0495 0.9817 1.2775 IR Inten -- 10.6269 49.4614 1.0216 Raman Activ -- 0.8470 1.1861 12.8636 Depolar (P) -- 0.6840 0.5607 0.1316 Depolar (U) -- 0.8124 0.7185 0.2326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.01 -0.02 -0.02 0.07 0.08 0.05 2 6 0.01 -0.02 0.00 0.00 0.01 -0.03 0.07 -0.08 0.05 3 6 0.08 0.02 -0.05 -0.02 0.01 0.02 -0.07 0.01 -0.04 4 6 -0.04 0.02 0.02 -0.07 0.00 0.05 -0.07 -0.01 -0.04 5 1 -0.04 0.03 0.02 0.04 -0.14 0.03 -0.17 0.46 -0.02 6 1 0.00 -0.09 -0.04 0.06 0.12 0.00 -0.17 -0.46 -0.02 7 1 -0.31 -0.04 0.17 0.01 0.03 -0.12 0.28 0.04 0.01 8 1 -0.54 -0.07 0.19 0.24 -0.06 -0.04 -0.17 0.26 -0.11 9 1 0.19 0.00 -0.02 0.23 -0.05 -0.20 0.27 -0.04 0.01 10 1 0.17 -0.09 -0.10 0.55 -0.01 -0.16 -0.16 -0.26 -0.11 11 6 0.09 0.01 -0.04 -0.01 0.02 0.01 -0.02 0.01 0.01 12 1 -0.41 -0.14 0.17 0.13 0.05 -0.05 0.14 0.06 -0.06 13 1 -0.37 -0.13 0.11 0.18 0.10 -0.06 0.12 0.06 -0.04 14 6 -0.05 0.02 0.02 -0.07 0.00 0.03 -0.02 -0.01 0.01 15 1 0.10 -0.01 -0.02 0.39 -0.16 -0.12 0.13 -0.06 -0.05 16 1 0.17 -0.05 -0.07 0.38 -0.14 -0.16 0.14 -0.06 -0.06 22 23 24 A A A Frequencies -- 1230.8887 1349.7745 1386.9919 Red. masses -- 1.5186 1.8541 1.5021 Frc consts -- 1.3556 1.9903 1.7026 IR Inten -- 0.4158 0.6832 0.0017 Raman Activ -- 5.5701 41.5136 1.6220 Depolar (P) -- 0.7500 0.1504 0.7500 Depolar (U) -- 0.8571 0.2615 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.03 0.02 -0.05 0.03 0.04 0.01 0.06 2 6 -0.01 0.08 -0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 3 6 0.04 -0.12 0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 4 6 -0.04 -0.12 -0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 5 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 6 1 0.15 0.34 0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 7 1 0.38 -0.13 0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 8 1 -0.20 0.18 -0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 9 1 -0.39 -0.13 -0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 10 1 0.21 0.19 0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 11 6 0.01 0.00 -0.01 -0.02 0.18 0.01 0.03 0.00 0.10 12 1 -0.04 -0.01 0.02 0.11 0.35 0.02 -0.09 -0.35 -0.07 13 1 -0.02 -0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.13 14 6 -0.01 0.00 0.01 -0.02 -0.18 0.00 -0.03 0.00 -0.10 15 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.13 16 1 0.04 -0.01 -0.02 0.11 -0.35 0.02 0.09 -0.35 0.07 25 26 27 A A A Frequencies -- 1401.3160 1438.6086 1597.4549 Red. masses -- 1.4792 1.5599 1.2300 Frc consts -- 1.7114 1.9021 1.8494 IR Inten -- 0.0240 0.4888 2.9627 Raman Activ -- 4.8514 5.5115 5.3676 Depolar (P) -- 0.7500 0.3018 0.7500 Depolar (U) -- 0.8571 0.4636 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 2 6 0.04 -0.01 0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 3 6 0.05 0.01 0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 4 6 -0.05 0.01 -0.07 0.06 0.01 0.07 0.01 0.00 0.02 5 1 -0.16 0.27 -0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 6 1 0.16 0.27 0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 7 1 -0.06 0.00 0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 8 1 0.21 -0.21 0.11 0.22 -0.21 0.11 0.10 -0.34 0.09 9 1 0.06 0.00 -0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 10 1 -0.21 -0.21 -0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 11 6 0.03 0.00 0.08 0.01 0.09 -0.01 0.00 0.00 0.00 12 1 -0.17 -0.33 -0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 13 1 0.08 0.30 -0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 14 6 -0.03 0.00 -0.08 0.01 -0.09 0.00 0.00 0.00 0.00 15 1 -0.08 0.30 0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 16 1 0.17 -0.33 0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1633.2401 1634.1542 1690.5210 Red. masses -- 1.1072 1.8237 1.2487 Frc consts -- 1.7401 2.8694 2.1026 IR Inten -- 2.7807 7.5429 3.6991 Raman Activ -- 4.4652 11.8263 12.2946 Depolar (P) -- 0.7485 0.4562 0.5168 Depolar (U) -- 0.8562 0.6266 0.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 -0.02 0.01 -0.01 0.01 2 6 0.00 0.01 0.00 -0.03 -0.18 -0.02 0.01 0.01 0.01 3 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.02 0.04 -0.04 4 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.02 -0.04 -0.04 5 1 0.00 0.00 0.00 0.20 -0.31 0.16 -0.01 0.02 0.01 6 1 -0.01 -0.02 -0.01 0.20 0.31 0.16 -0.01 -0.02 0.01 7 1 0.00 0.00 -0.01 0.26 -0.06 0.33 0.13 0.00 0.31 8 1 -0.01 0.00 0.00 0.07 -0.16 0.00 0.04 -0.34 0.09 9 1 -0.01 0.00 -0.01 0.26 0.06 0.33 0.13 0.00 0.31 10 1 0.00 0.00 0.00 0.07 0.16 0.00 0.04 0.34 0.09 11 6 -0.01 0.07 0.00 0.02 0.00 -0.01 -0.02 0.08 0.01 12 1 0.02 -0.39 -0.31 -0.05 0.13 0.12 0.02 -0.25 -0.25 13 1 0.20 -0.41 0.24 -0.12 0.13 -0.06 0.17 -0.26 0.18 14 6 0.01 0.07 0.00 0.02 0.01 -0.01 -0.02 -0.08 0.01 15 1 -0.19 -0.40 -0.23 -0.14 -0.17 -0.09 0.17 0.26 0.18 16 1 -0.01 -0.38 0.30 -0.05 -0.17 0.15 0.02 0.25 -0.25 31 32 33 A A A Frequencies -- 1724.8721 1736.3463 3315.5738 Red. masses -- 1.8396 2.0130 1.0593 Frc consts -- 3.2246 3.5758 6.8611 IR Inten -- 2.7499 2.7329 1.9108 Raman Activ -- 16.6654 9.1661 7.6250 Depolar (P) -- 0.7298 0.7500 0.7477 Depolar (U) -- 0.8438 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 2 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 3 6 0.05 -0.07 0.05 0.08 -0.09 0.09 0.01 -0.02 0.01 4 6 0.05 0.07 0.06 -0.08 -0.08 -0.09 -0.01 -0.02 -0.01 5 1 0.07 -0.12 0.04 0.10 -0.36 0.06 -0.14 -0.13 -0.20 6 1 0.08 0.12 0.04 -0.10 -0.36 -0.05 0.15 -0.14 0.21 7 1 -0.10 -0.05 -0.26 -0.16 -0.07 -0.34 -0.02 0.28 0.04 8 1 -0.07 0.38 -0.09 -0.07 0.39 -0.05 -0.05 -0.07 -0.15 9 1 -0.10 0.05 -0.26 0.16 -0.07 0.34 0.02 0.31 -0.04 10 1 -0.07 -0.39 -0.09 0.07 0.39 0.05 0.06 -0.07 0.17 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 12 1 -0.04 -0.22 -0.21 -0.02 0.00 0.01 0.20 -0.22 0.33 13 1 0.11 -0.23 0.19 -0.01 0.00 0.00 -0.04 -0.13 -0.24 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 15 1 0.11 0.23 0.19 0.01 0.00 0.00 0.04 -0.14 0.26 16 1 -0.04 0.22 -0.22 0.01 0.00 -0.01 -0.22 -0.23 -0.35 34 35 36 A A A Frequencies -- 3319.2159 3323.4894 3331.6676 Red. masses -- 1.0706 1.0626 1.0706 Frc consts -- 6.9497 6.9156 7.0015 IR Inten -- 0.8608 11.0797 31.9879 Raman Activ -- 72.9781 77.1849 8.7022 Depolar (P) -- 0.7493 0.5730 0.7013 Depolar (U) -- 0.8567 0.7286 0.8244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.01 0.01 0.02 -0.02 -0.01 -0.02 2 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 3 6 0.00 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 4 6 0.00 0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 5 1 0.26 0.24 0.37 -0.14 -0.13 -0.20 0.18 0.17 0.26 6 1 -0.26 0.25 -0.38 -0.12 0.12 -0.18 -0.18 0.17 -0.27 7 1 0.01 -0.21 -0.03 -0.04 0.54 0.07 -0.03 0.45 0.06 8 1 0.02 0.02 0.05 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 9 1 -0.01 -0.22 0.03 -0.04 -0.53 0.07 0.03 0.45 -0.06 10 1 -0.02 0.02 -0.05 -0.10 0.13 -0.29 0.11 -0.13 0.31 11 6 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 12 1 0.16 -0.17 0.26 0.07 -0.08 0.12 -0.05 0.05 -0.08 13 1 -0.03 -0.11 -0.19 -0.01 -0.05 -0.09 0.01 0.04 0.08 14 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 15 1 0.03 -0.11 0.21 -0.01 0.04 -0.07 -0.02 0.06 -0.11 16 1 -0.17 -0.18 -0.27 0.06 0.06 0.10 0.08 0.08 0.12 37 38 39 A A A Frequencies -- 3334.7204 3348.1049 3395.0956 Red. masses -- 1.0653 1.0901 1.1116 Frc consts -- 6.9799 7.1999 7.5495 IR Inten -- 12.8737 14.2977 0.4225 Raman Activ -- 127.9089 226.8466 58.6078 Depolar (P) -- 0.0867 0.1187 0.7499 Depolar (U) -- 0.1596 0.2123 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 4 6 0.00 0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 5 1 -0.06 -0.05 -0.08 0.32 0.30 0.46 0.02 0.01 0.02 6 1 -0.07 0.06 -0.10 0.31 -0.30 0.45 -0.02 0.02 -0.03 7 1 -0.01 0.15 0.02 -0.01 0.19 0.02 -0.01 0.13 0.01 8 1 -0.02 -0.02 -0.05 -0.07 -0.09 -0.21 0.05 0.06 0.15 9 1 -0.01 -0.11 0.01 -0.01 -0.18 0.02 0.01 0.14 -0.01 10 1 -0.01 0.01 -0.02 -0.07 0.09 -0.21 -0.06 0.07 -0.17 11 6 0.02 -0.05 0.01 0.00 0.00 0.00 0.02 0.01 0.06 12 1 -0.27 0.28 -0.43 -0.03 0.03 -0.04 -0.16 0.17 -0.24 13 1 0.05 0.19 0.35 0.00 0.02 0.04 -0.06 -0.28 -0.47 14 6 0.02 0.04 0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 15 1 0.05 -0.18 0.33 0.00 -0.02 0.04 0.06 -0.29 0.50 16 1 -0.25 -0.26 -0.39 -0.02 -0.02 -0.04 0.17 0.18 0.26 40 41 42 A A A Frequencies -- 3408.1784 3409.0757 3425.1193 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6115 7.6136 7.7068 IR Inten -- 12.0335 5.4955 20.3843 Raman Activ -- 21.9341 72.3192 37.7219 Depolar (P) -- 0.7330 0.7176 0.6958 Depolar (U) -- 0.8459 0.8356 0.8206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.03 -0.01 -0.06 -0.06 0.00 -0.01 -0.01 4 6 -0.01 0.06 -0.06 -0.01 0.03 -0.03 0.00 0.01 -0.01 5 1 -0.02 -0.02 -0.03 0.06 0.06 0.09 0.01 0.01 0.01 6 1 0.06 -0.05 0.08 0.04 -0.03 0.05 0.01 -0.01 0.01 7 1 0.02 -0.20 -0.02 -0.04 0.47 0.04 -0.01 0.09 0.01 8 1 -0.10 -0.11 -0.29 0.22 0.25 0.64 0.04 0.05 0.13 9 1 -0.04 -0.46 0.04 -0.02 -0.22 0.02 -0.01 -0.08 0.01 10 1 0.22 -0.25 0.63 0.10 -0.12 0.30 0.04 -0.05 0.12 11 6 0.01 0.00 0.02 0.00 0.00 0.01 -0.02 -0.01 -0.07 12 1 -0.07 0.08 -0.11 -0.02 0.02 -0.02 0.18 -0.21 0.29 13 1 -0.02 -0.11 -0.18 -0.01 -0.05 -0.08 0.06 0.29 0.49 14 6 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.02 0.01 -0.06 15 1 0.01 -0.07 0.12 -0.02 0.10 -0.16 0.06 -0.28 0.46 16 1 0.05 0.06 0.09 -0.05 -0.06 -0.08 0.18 0.20 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.00322 498.03505 766.53159 X 0.99975 -0.00008 0.02225 Y 0.00008 1.00000 0.00001 Z -0.02225 -0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21333 0.17391 0.11299 Rotational constants (GHZ): 4.44514 3.62372 2.35443 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.3 (Joules/Mol) 95.29930 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 240.17 409.11 466.96 614.42 685.39 (Kelvin) 816.48 962.29 1051.20 1135.86 1248.91 1289.63 1390.32 1503.89 1568.89 1579.80 1605.97 1648.81 1692.27 1692.98 1745.72 1770.97 1942.02 1995.57 2016.18 2069.83 2298.38 2349.87 2351.18 2432.28 2481.70 2498.21 4770.37 4775.61 4781.75 4793.52 4797.91 4817.17 4884.78 4903.60 4904.89 4927.98 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157556 Thermal correction to Enthalpy= 0.158501 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445652 Sum of electronic and thermal Enthalpies= -231.444708 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.868 21.702 74.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.741 9.194 Vibration 1 0.624 1.883 2.470 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285853D-56 -56.543857 -130.197043 Total V=0 0.204614D+14 13.310935 30.649561 Vib (Bot) 0.693967D-69 -69.158661 -159.243702 Vib (Bot) 1 0.120846D+01 0.082231 0.189344 Vib (Bot) 2 0.674592D+00 -0.170959 -0.393647 Vib (Bot) 3 0.577624D+00 -0.238355 -0.548832 Vib (Bot) 4 0.408952D+00 -0.388328 -0.894158 Vib (Bot) 5 0.352178D+00 -0.453238 -1.043618 Vib (Bot) 6 0.271879D+00 -0.565625 -1.302399 Vib (V=0) 0.496743D+01 0.696132 1.602902 Vib (V=0) 1 0.180781D+01 0.257153 0.592116 Vib (V=0) 2 0.133969D+01 0.127003 0.292436 Vib (V=0) 3 0.126397D+01 0.101737 0.234257 Vib (V=0) 4 0.114594D+01 0.059163 0.136227 Vib (V=0) 5 0.111158D+01 0.045941 0.105782 Vib (V=0) 6 0.106914D+01 0.029034 0.066853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140931D+06 5.149006 11.856025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014208 0.000117151 -0.000046207 2 6 0.000162631 -0.000039625 0.000014212 3 6 -0.000088161 -0.000048499 -0.000012102 4 6 -0.000092097 -0.000036843 -0.000123685 5 1 -0.000008780 0.000005874 0.000019533 6 1 0.000004741 0.000009040 0.000001738 7 1 -0.000003644 -0.000013646 -0.000010898 8 1 0.000019720 0.000005136 -0.000028950 9 1 -0.000020878 0.000016409 0.000021544 10 1 -0.000010478 -0.000036189 0.000008151 11 6 0.000143719 -0.000068520 0.000010690 12 1 0.000029566 0.000028231 0.000007339 13 1 0.000003888 -0.000036611 0.000017199 14 6 -0.000061526 -0.000052566 0.000164067 15 1 -0.000023109 0.000116021 -0.000042063 16 1 -0.000041385 0.000034639 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164067 RMS 0.000058719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155034 RMS 0.000042398 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06026 0.00735 0.01050 0.01321 0.02195 Eigenvalues --- 0.02350 0.02357 0.02718 0.02774 0.02910 Eigenvalues --- 0.02924 0.03487 0.03536 0.05013 0.05561 Eigenvalues --- 0.11572 0.12055 0.12735 0.12770 0.13477 Eigenvalues --- 0.13707 0.14260 0.15721 0.17007 0.17012 Eigenvalues --- 0.20631 0.29660 0.29765 0.36336 0.38077 Eigenvalues --- 0.38453 0.39241 0.39620 0.39636 0.39802 Eigenvalues --- 0.39833 0.40219 0.40831 0.43748 0.54269 Eigenvalues --- 0.59169 0.661161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R12 D16 D13 D10 1 0.44237 0.44203 -0.30677 0.30675 0.21404 D6 R8 R4 D12 D8 1 -0.21402 0.19066 0.19065 0.18576 -0.18571 Angle between quadratic step and forces= 77.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043422 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63513 0.00008 0.00000 -0.00001 -0.00001 2.63512 R2 2.58884 -0.00004 0.00000 0.00010 0.00010 2.58895 R3 2.03043 0.00001 0.00000 0.00003 0.00003 2.03045 R4 5.33711 -0.00001 0.00000 -0.00020 -0.00020 5.33691 R5 5.47764 -0.00002 0.00000 0.00060 0.00060 5.47824 R6 2.58900 -0.00014 0.00000 -0.00006 -0.00006 2.58895 R7 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R8 5.33698 0.00001 0.00000 -0.00007 -0.00007 5.33691 R9 5.47793 0.00003 0.00000 0.00031 0.00031 5.47824 R10 2.03012 -0.00001 0.00000 -0.00001 -0.00001 2.03011 R11 2.02339 0.00003 0.00000 0.00011 0.00011 2.02349 R12 4.17635 0.00009 0.00000 -0.00088 -0.00088 4.17547 R13 4.67443 0.00003 0.00000 0.00023 0.00023 4.67467 R14 4.69606 -0.00001 0.00000 -0.00048 -0.00048 4.69558 R15 2.03017 -0.00002 0.00000 -0.00005 -0.00005 2.03011 R16 2.02357 -0.00004 0.00000 -0.00008 -0.00008 2.02349 R17 4.17588 0.00000 0.00000 -0.00041 -0.00041 4.17547 R18 4.69516 0.00004 0.00000 0.00043 0.00043 4.69558 R19 4.67450 0.00002 0.00000 0.00017 0.00017 4.67467 R20 4.50782 -0.00001 0.00000 0.00027 0.00027 4.50808 R21 4.50791 0.00000 0.00000 0.00017 0.00017 4.50808 R22 2.02903 0.00002 0.00000 0.00009 0.00009 2.02912 R23 2.02346 0.00002 0.00000 0.00006 0.00006 2.02351 R24 2.60003 -0.00016 0.00000 0.00001 0.00001 2.60004 R25 2.02381 -0.00014 0.00000 -0.00030 -0.00030 2.02351 R26 2.02917 -0.00003 0.00000 -0.00005 -0.00005 2.02912 A1 2.12001 0.00003 0.00000 0.00008 0.00008 2.12008 A2 2.06431 -0.00001 0.00000 -0.00004 -0.00004 2.06427 A3 2.07563 -0.00003 0.00000 -0.00015 -0.00015 2.07547 A4 2.12019 -0.00001 0.00000 -0.00011 -0.00011 2.12008 A5 2.06424 0.00001 0.00000 0.00003 0.00003 2.06427 A6 2.07543 0.00000 0.00000 0.00005 0.00005 2.07547 A7 2.09392 -0.00002 0.00000 -0.00019 -0.00019 2.09373 A8 2.10899 -0.00002 0.00000 -0.00021 -0.00021 2.10877 A9 2.00107 0.00002 0.00000 -0.00001 -0.00001 2.00107 A10 2.09374 0.00001 0.00000 -0.00001 -0.00001 2.09373 A11 2.10880 0.00000 0.00000 -0.00003 -0.00003 2.10877 A12 2.00108 0.00000 0.00000 -0.00001 -0.00001 2.00107 A13 2.00993 0.00004 0.00000 0.00011 0.00011 2.01004 A14 2.09032 0.00000 0.00000 -0.00022 -0.00022 2.09010 A15 2.09433 -0.00005 0.00000 -0.00036 -0.00036 2.09397 A16 2.09414 0.00000 0.00000 -0.00017 -0.00017 2.09397 A17 2.09048 -0.00004 0.00000 -0.00037 -0.00037 2.09010 A18 2.00970 0.00005 0.00000 0.00034 0.00034 2.01004 D1 0.00010 -0.00002 0.00000 -0.00010 -0.00010 0.00000 D2 2.90875 -0.00002 0.00000 -0.00026 -0.00026 2.90849 D3 -2.90900 0.00001 0.00000 0.00051 0.00051 -2.90849 D4 -0.00035 0.00001 0.00000 0.00035 0.00035 0.00000 D5 -2.99986 0.00000 0.00000 0.00014 0.00014 -2.99972 D6 0.58097 0.00004 0.00000 0.00121 0.00121 0.58217 D7 -0.09222 -0.00002 0.00000 -0.00047 -0.00047 -0.09269 D8 -2.79458 0.00001 0.00000 0.00060 0.00060 -2.79398 D9 3.00007 -0.00003 0.00000 -0.00035 -0.00035 2.99972 D10 -0.58171 0.00000 0.00000 -0.00046 -0.00046 -0.58217 D11 0.09287 -0.00002 0.00000 -0.00019 -0.00019 0.09269 D12 2.79427 0.00000 0.00000 -0.00029 -0.00029 2.79398 D13 2.68024 0.00002 0.00000 -0.00058 -0.00058 2.67966 D14 0.00017 -0.00002 0.00000 -0.00017 -0.00017 0.00000 D15 -0.00052 0.00005 0.00000 0.00052 0.00052 0.00000 D16 -2.68059 0.00001 0.00000 0.00092 0.00092 -2.67966 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-9.275888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.37 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0745 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8243 -DE/DX = 0.0 ! ! R5 R(1,13) 2.8986 -DE/DX = 0.0 ! ! R6 R(2,4) 1.37 -DE/DX = -0.0001 ! ! R7 R(2,6) 1.0745 -DE/DX = 0.0 ! ! R8 R(2,14) 2.8242 -DE/DX = 0.0 ! ! R9 R(2,15) 2.8988 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,8) 1.0707 -DE/DX = 0.0 ! ! R12 R(3,11) 2.21 -DE/DX = 0.0001 ! ! R13 R(3,12) 2.4736 -DE/DX = 0.0 ! ! R14 R(3,13) 2.485 -DE/DX = 0.0 ! ! R15 R(4,9) 1.0743 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0708 -DE/DX = 0.0 ! ! R17 R(4,14) 2.2098 -DE/DX = 0.0 ! ! R18 R(4,15) 2.4846 -DE/DX = 0.0 ! ! R19 R(4,16) 2.4736 -DE/DX = 0.0 ! ! R20 R(8,11) 2.3854 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3855 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3759 -DE/DX = -0.0002 ! ! R25 R(14,15) 1.071 -DE/DX = -0.0001 ! ! R26 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4675 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.2763 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.9246 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.478 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.2723 -DE/DX = 0.0 ! ! A6 A(4,2,6) 118.9132 -DE/DX = 0.0 ! ! A7 A(1,3,7) 119.9728 -DE/DX = 0.0 ! ! A8 A(1,3,8) 120.836 -DE/DX = 0.0 ! ! A9 A(7,3,8) 114.6531 -DE/DX = 0.0 ! ! A10 A(2,4,9) 119.9623 -DE/DX = 0.0 ! ! A11 A(2,4,10) 120.8254 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.6532 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.1606 -DE/DX = 0.0 ! ! A14 A(12,11,14) 119.7667 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9962 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.9855 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.7755 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.1475 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0057 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 166.659 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -166.6734 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0202 -DE/DX = 0.0 ! ! D5 D(2,1,3,7) -171.8791 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) 33.2869 -DE/DX = 0.0 ! ! D7 D(5,1,3,7) -5.2839 -DE/DX = 0.0 ! ! D8 D(5,1,3,8) -160.1178 -DE/DX = 0.0 ! ! D9 D(1,2,4,9) 171.8914 -DE/DX = 0.0 ! ! D10 D(1,2,4,10) -33.3298 -DE/DX = 0.0 ! ! D11 D(6,2,4,9) 5.3213 -DE/DX = 0.0 ! ! D12 D(6,2,4,10) 160.1001 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 153.5666 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 0.01 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -0.0298 -DE/DX = 0.0001 ! ! D16 D(13,11,14,16) -153.5864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-23|Freq|RHF|3-21G|C6H10|LO07|16-Dec-2009|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ts guess 2||0 ,1|C,-1.215258435,-1.8492961568,-1.6732166557|C,-0.1081638385,-2.69644 02272,-1.6388347434|C,-1.0965694898,-0.5070067927,-1.4263248293|C,1.14 62127467,-2.2232802775,-1.3565706032|H,-2.194463143,-2.291491413,-1.68 19263464|H,-0.2792412702,-3.7570869407,-1.6221121243|H,-1.9770717313,0 .1008723909,-1.329841238|H,-0.2138469414,0.0275900425,-1.7117537729|H, 1.9581301455,-2.910896806,-1.2077940869|H,1.4432649603,-1.2404848848,- 1.6607859662|C,-0.2456858904,-0.5046189614,0.6133355086|H,-0.102597619 4,0.5587342432,0.5724083604|H,-1.1760443542,-0.8227897728,1.0372949617 |C,0.8469643516,-1.3400982392,0.6468193363|H,0.7667807449,-2.308348327 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0000587,-0.00001953,-0.00000474,-0.00000904,-0.00000174,0.00000364,0.0 0001365,0.00001090,-0.00001972,-0.00000514,0.00002895,0.00002088,-0.00 001641,-0.00002154,0.00001048,0.00003619,-0.00000815,-0.00014372,0.000 06852,-0.00001069,-0.00002957,-0.00002823,-0.00000734,-0.00000389,0.00 003661,-0.00001720,0.00006153,0.00005257,-0.00016407,0.00002311,-0.000 11602,0.00004206,0.00004138,-0.00003464,0.00000057|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 19:52:01 2009.