Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200944/Gau-22289.inp" -scrdir="/scratch/webmo-13362/200944/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22290. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ 4-methyl-2-pentyne ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.44877 0.00013 -0.19199 C -2.64792 -0.00382 -0.35518 C -4.10723 -0.00395 -0.53202 C -4.74008 1.27692 0.05493 H -4.31044 2.17094 -0.40427 H -5.82196 1.28011 -0.12615 H -4.56871 1.33224 1.13237 C -4.73955 -1.26935 0.07853 H -4.30947 -2.17895 -0.35697 H -4.56815 -1.3009 1.16386 H -5.82142 -1.28099 -0.09465 H -4.31785 -0.01576 -1.6123 H 0.30191 0.77413 0.75238 H 0.35694 -0.99523 0.36556 H 0.53088 0.22889 -0.96009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 estimate D2E/DX2 ! ! R2 R(1,14) 1.1209 estimate D2E/DX2 ! ! R3 R(1,15) 1.1187 estimate D2E/DX2 ! ! R4 R(1,16) 1.1207 estimate D2E/DX2 ! ! R5 R(2,3) 1.2102 estimate D2E/DX2 ! ! R6 R(3,4) 1.47 estimate D2E/DX2 ! ! R7 R(4,5) 1.5446 estimate D2E/DX2 ! ! R8 R(4,9) 1.5407 estimate D2E/DX2 ! ! R9 R(4,13) 1.1007 estimate D2E/DX2 ! ! R10 R(5,6) 1.093 estimate D2E/DX2 ! ! R11 R(5,7) 1.0969 estimate D2E/DX2 ! ! R12 R(5,8) 1.0924 estimate D2E/DX2 ! ! R13 R(9,10) 1.0964 estimate D2E/DX2 ! ! R14 R(9,11) 1.0992 estimate D2E/DX2 ! ! R15 R(9,12) 1.0957 estimate D2E/DX2 ! ! A1 A(2,1,14) 110.801 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.0575 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.9181 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.0056 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.841 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.0884 estimate D2E/DX2 ! ! A7 A(3,4,5) 111.1594 estimate D2E/DX2 ! ! A8 A(3,4,9) 111.0894 estimate D2E/DX2 ! ! A9 A(3,4,13) 107.9408 estimate D2E/DX2 ! ! A10 A(5,4,9) 111.2446 estimate D2E/DX2 ! ! A11 A(5,4,13) 107.6656 estimate D2E/DX2 ! ! A12 A(9,4,13) 107.5528 estimate D2E/DX2 ! ! A13 A(4,5,6) 110.9519 estimate D2E/DX2 ! ! A14 A(4,5,7) 110.1074 estimate D2E/DX2 ! ! A15 A(4,5,8) 110.6418 estimate D2E/DX2 ! ! A16 A(6,5,7) 108.4185 estimate D2E/DX2 ! ! A17 A(6,5,8) 108.1368 estimate D2E/DX2 ! ! A18 A(7,5,8) 108.506 estimate D2E/DX2 ! ! A19 A(4,9,10) 111.2841 estimate D2E/DX2 ! ! A20 A(4,9,11) 110.5385 estimate D2E/DX2 ! ! A21 A(4,9,12) 110.5674 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.892 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.4054 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.0417 estimate D2E/DX2 ! ! A25 L(1,2,3,10,-1) 179.8292 estimate D2E/DX2 ! ! A26 L(2,3,4,10,-1) 180.0998 estimate D2E/DX2 ! ! A27 L(1,2,3,10,-2) 180.3601 estimate D2E/DX2 ! ! A28 L(2,3,4,10,-2) 178.9295 estimate D2E/DX2 ! ! D1 D(14,1,4,5) 15.0629 estimate D2E/DX2 ! ! D2 D(14,1,4,9) -109.0685 estimate D2E/DX2 ! ! D3 D(14,1,4,13) 133.0631 estimate D2E/DX2 ! ! D4 D(15,1,4,5) 134.9846 estimate D2E/DX2 ! ! D5 D(15,1,4,9) 10.8532 estimate D2E/DX2 ! ! D6 D(15,1,4,13) -107.0152 estimate D2E/DX2 ! ! D7 D(16,1,4,5) -104.7477 estimate D2E/DX2 ! ! D8 D(16,1,4,9) 131.1209 estimate D2E/DX2 ! ! D9 D(16,1,4,13) 13.2525 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 57.4308 estimate D2E/DX2 ! ! D11 D(3,4,5,7) 177.4614 estimate D2E/DX2 ! ! D12 D(3,4,5,8) -62.5979 estimate D2E/DX2 ! ! D13 D(9,4,5,6) -178.2052 estimate D2E/DX2 ! ! D14 D(9,4,5,7) -58.1746 estimate D2E/DX2 ! ! D15 D(9,4,5,8) 61.766 estimate D2E/DX2 ! ! D16 D(13,4,5,6) -60.5983 estimate D2E/DX2 ! ! D17 D(13,4,5,7) 59.4323 estimate D2E/DX2 ! ! D18 D(13,4,5,8) 179.373 estimate D2E/DX2 ! ! D19 D(3,4,9,10) -57.103 estimate D2E/DX2 ! ! D20 D(3,4,9,11) 62.7677 estimate D2E/DX2 ! ! D21 D(3,4,9,12) -177.64 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 178.4936 estimate D2E/DX2 ! ! D23 D(5,4,9,11) -61.6358 estimate D2E/DX2 ! ! D24 D(5,4,9,12) 57.9566 estimate D2E/DX2 ! ! D25 D(13,4,9,10) 60.8183 estimate D2E/DX2 ! ! D26 D(13,4,9,11) -179.311 estimate D2E/DX2 ! ! D27 D(13,4,9,12) -59.7187 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -1.448767 0.000126 -0.191992 3 6 0 -2.647916 -0.003819 -0.355177 4 6 0 -4.107233 -0.003952 -0.532017 5 6 0 -4.740084 1.276925 0.054934 6 1 0 -4.310438 2.170939 -0.404267 7 1 0 -5.821955 1.280108 -0.126147 8 1 0 -4.568710 1.332236 1.132366 9 6 0 -4.739551 -1.269353 0.078530 10 1 0 -4.309467 -2.178952 -0.356972 11 1 0 -4.568150 -1.300898 1.163858 12 1 0 -5.821420 -1.280987 -0.094649 13 1 0 -4.317852 -0.015759 -1.612296 14 1 0 0.301913 0.774131 0.752381 15 1 0 0.356943 -0.995229 0.365565 16 1 0 0.530884 0.228886 -0.960093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461433 0.000000 3 C 2.671633 1.210208 0.000000 4 C 4.141548 2.680126 1.469993 0.000000 5 C 4.909374 3.538920 2.487099 1.544557 0.000000 6 H 4.843169 3.598146 2.737875 2.188096 1.093034 7 H 5.962361 4.557133 3.431537 2.180324 1.096925 8 H 4.891852 3.641770 2.772594 2.183696 1.092378 9 C 4.907216 3.537516 2.482865 1.540725 2.546387 10 H 4.842186 3.599889 2.737144 2.191384 3.506876 11 H 4.890286 3.641640 2.770773 2.184149 2.811484 12 H 5.961444 4.557502 3.430767 2.181868 2.781110 13 H 4.609077 3.201432 2.090258 1.100683 2.151503 14 H 1.120941 2.134433 3.245517 4.657860 5.114779 15 H 1.118716 2.135928 3.245233 4.660166 5.589173 16 H 1.120716 2.135727 3.244202 4.663646 5.469165 6 7 8 9 10 6 H 0.000000 7 H 1.776405 0.000000 8 H 1.769568 1.776850 0.000000 9 C 3.500406 2.777273 2.812121 0.000000 10 H 4.350148 3.782327 3.822796 1.096359 0.000000 11 H 3.818257 3.146066 2.633322 1.099231 1.775054 12 H 3.780837 2.561289 3.147028 1.095704 1.777964 13 H 2.498207 2.479967 3.068092 2.146677 2.501062 14 H 4.956076 6.207220 4.917198 5.481447 5.587145 15 H 5.692250 6.602857 5.501557 5.111926 4.868125 16 H 5.245847 6.493004 5.621532 5.576822 5.439709 11 12 13 14 15 11 H 0.000000 12 H 1.776210 0.000000 13 H 3.069407 2.482896 0.000000 14 H 5.309668 6.514306 5.249558 0.000000 15 H 4.998724 6.202066 5.169623 1.811985 0.000000 16 H 5.731627 6.586386 4.898516 1.811709 1.812755 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 -3.013678 0.000239 0.126599 2 6 0 -1.564923 -0.001143 -0.065480 3 6 0 -0.365786 0.001720 -0.228778 4 6 0 1.093519 0.000750 -0.405709 5 6 0 1.726963 -1.274030 0.193740 6 1 0 1.297676 -2.172694 -0.256637 7 1 0 2.808824 -1.278521 0.012626 8 1 0 1.555682 -1.318840 1.271675 9 6 0 1.725327 1.272356 0.192348 10 1 0 1.294820 2.177451 -0.252030 11 1 0 1.553981 1.314476 1.277325 12 1 0 2.807180 1.282759 0.018989 13 1 0 1.304064 0.002047 -1.486067 14 1 0 -3.315207 -0.766602 0.886562 15 1 0 -3.371030 0.998853 0.482404 16 1 0 -3.544523 -0.238287 -0.831165 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4347241 1.6964202 1.4703011 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9238216848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605742170 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0106 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20753 -10.20578 -10.17600 -10.17550 -10.16926 Alpha occ. eigenvalues -- -10.16326 -0.80549 -0.75642 -0.68221 -0.68086 Alpha occ. eigenvalues -- -0.59889 -0.48508 -0.44860 -0.43724 -0.41927 Alpha occ. eigenvalues -- -0.41641 -0.40596 -0.38341 -0.36225 -0.34526 Alpha occ. eigenvalues -- -0.34438 -0.23992 -0.23962 Alpha virt. eigenvalues -- 0.06200 0.06603 0.10460 0.11142 0.14527 Alpha virt. eigenvalues -- 0.15437 0.16070 0.17246 0.18078 0.18435 Alpha virt. eigenvalues -- 0.19451 0.20828 0.21944 0.24731 0.27295 Alpha virt. eigenvalues -- 0.28106 0.40845 0.47919 0.50677 0.53109 Alpha virt. eigenvalues -- 0.53137 0.54353 0.60167 0.61821 0.63603 Alpha virt. eigenvalues -- 0.66770 0.67024 0.73402 0.74273 0.76689 Alpha virt. eigenvalues -- 0.77700 0.82225 0.82557 0.83438 0.87480 Alpha virt. eigenvalues -- 0.88546 0.88954 0.89609 0.91074 0.91512 Alpha virt. eigenvalues -- 0.94999 0.96460 0.97744 0.99055 1.01756 Alpha virt. eigenvalues -- 1.12278 1.30731 1.33920 1.39686 1.39914 Alpha virt. eigenvalues -- 1.49011 1.56143 1.57949 1.59870 1.63032 Alpha virt. eigenvalues -- 1.64189 1.76946 1.77654 1.81342 1.85763 Alpha virt. eigenvalues -- 1.90260 1.92784 1.99848 2.00360 2.04364 Alpha virt. eigenvalues -- 2.09050 2.09651 2.11234 2.22339 2.22946 Alpha virt. eigenvalues -- 2.25420 2.28140 2.31447 2.40621 2.43051 Alpha virt. eigenvalues -- 2.51852 2.63332 2.78669 2.89605 2.94704 Alpha virt. eigenvalues -- 3.51164 4.10655 4.17163 4.28280 4.33490 Alpha virt. eigenvalues -- 4.57697 4.83561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223487 0.391379 -0.111522 0.002786 -0.000011 -0.000016 2 C 0.391379 5.137656 0.659172 -0.105991 -0.000784 0.000318 3 C -0.111522 0.659172 5.103321 0.385561 -0.043261 -0.001484 4 C 0.002786 -0.105991 0.385561 5.001411 0.360897 -0.027806 5 C -0.000011 -0.000784 -0.043261 0.360897 5.114888 0.371355 6 H -0.000016 0.000318 -0.001484 -0.027806 0.371355 0.561746 7 H 0.000001 0.000151 0.005650 -0.030667 0.360132 -0.029008 8 H -0.000035 -0.001281 -0.005429 -0.027601 0.372442 -0.029631 9 C -0.000011 -0.000783 -0.043596 0.360956 -0.051613 0.005017 10 H -0.000016 0.000309 -0.001526 -0.027733 0.005000 -0.000177 11 H -0.000035 -0.001311 -0.005547 -0.027841 -0.005672 -0.000039 12 H 0.000001 0.000153 0.005684 -0.030491 -0.003458 -0.000069 13 H -0.000075 -0.003720 -0.046006 0.380822 -0.046598 -0.003337 14 H 0.357061 -0.026515 0.001671 0.000020 0.000020 -0.000001 15 H 0.357295 -0.025860 0.001529 -0.000001 -0.000003 0.000001 16 H 0.357679 -0.025743 0.000390 -0.000084 -0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000001 -0.000035 -0.000011 -0.000016 -0.000035 0.000001 2 C 0.000151 -0.001281 -0.000783 0.000309 -0.001311 0.000153 3 C 0.005650 -0.005429 -0.043596 -0.001526 -0.005547 0.005684 4 C -0.030667 -0.027601 0.360956 -0.027733 -0.027841 -0.030491 5 C 0.360132 0.372442 -0.051613 0.005000 -0.005672 -0.003458 6 H -0.029008 -0.029631 0.005017 -0.000177 -0.000039 -0.000069 7 H 0.585276 -0.029451 -0.003447 -0.000070 -0.000111 0.003587 8 H -0.029451 0.564483 -0.005573 -0.000044 0.005094 -0.000113 9 C -0.003447 -0.005573 5.116707 0.371039 0.371639 0.360005 10 H -0.000070 -0.000044 0.371039 0.562722 -0.029527 -0.029128 11 H -0.000111 0.005094 0.371639 -0.029527 0.567766 -0.029820 12 H 0.003587 -0.000113 0.360005 -0.029128 -0.029820 0.585263 13 H -0.002823 0.005584 -0.047179 -0.003331 0.005625 -0.002840 14 H 0.000000 -0.000006 -0.000001 0.000001 -0.000002 0.000000 15 H 0.000000 0.000000 0.000019 -0.000004 -0.000002 0.000000 16 H 0.000000 0.000001 -0.000004 -0.000001 0.000001 0.000000 13 14 15 16 1 C -0.000075 0.357061 0.357295 0.357679 2 C -0.003720 -0.026515 -0.025860 -0.025743 3 C -0.046006 0.001671 0.001529 0.000390 4 C 0.380822 0.000020 -0.000001 -0.000084 5 C -0.046598 0.000020 -0.000003 -0.000002 6 H -0.003337 -0.000001 0.000001 -0.000002 7 H -0.002823 0.000000 0.000000 0.000000 8 H 0.005584 -0.000006 0.000000 0.000001 9 C -0.047179 -0.000001 0.000019 -0.000004 10 H -0.003331 0.000001 -0.000004 -0.000001 11 H 0.005625 -0.000002 -0.000002 0.000001 12 H -0.002840 0.000000 0.000000 0.000000 13 H 0.610702 -0.000006 -0.000003 0.000027 14 H -0.000006 0.555164 -0.029851 -0.029992 15 H -0.000003 -0.029851 0.553432 -0.029797 16 H 0.000027 -0.029992 -0.029797 0.554862 Mulliken charges: 1 1 C -0.577970 2 C 0.002851 3 C 0.095393 4 C -0.214239 5 C -0.433332 6 H 0.153132 7 H 0.140780 8 H 0.151560 9 C -0.433175 10 H 0.152486 11 H 0.149782 12 H 0.141226 13 H 0.153157 14 H 0.172438 15 H 0.173247 16 H 0.172664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059621 2 C 0.002851 3 C 0.095393 4 C -0.061081 5 C 0.012140 9 C 0.010319 Electronic spatial extent (au): = 866.7724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0729 Y= -0.0046 Z= 0.0236 Tot= 0.0768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7536 YY= -38.3909 ZZ= -38.1105 XY= 0.0000 XZ= -0.8720 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6647 YY= -1.9726 ZZ= -1.6922 XY= 0.0000 XZ= -0.8720 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.7206 YYY= 0.3918 ZZZ= 0.4000 XYY= -0.8098 XXY= 0.0115 XXZ= -0.2313 XZZ= 0.2418 YZZ= -0.4324 YYZ= -0.0627 XYZ= -0.0670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.1524 YYYY= -219.6518 ZZZZ= -78.5881 XXXY= 0.0558 XXXZ= -3.3841 YYYX= -1.4381 YYYZ= 0.0513 ZZZX= -0.0636 ZZZY= -0.2648 XXYY= -184.9353 XXZZ= -158.7931 YYZZ= -50.3891 XXYZ= 0.4497 YYXZ= -3.1819 ZZXY= 1.3344 N-N= 2.119238216848D+02 E-N=-9.658328333705D+02 KE= 2.321474336066D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010416828 0.001654935 0.001209343 2 6 0.000624924 -0.000435299 0.000063253 3 6 -0.000312558 0.000319605 -0.000064550 4 6 0.000029464 0.000662771 -0.000001999 5 6 -0.000620244 -0.001746927 -0.002764090 6 1 0.000348960 0.000935308 -0.000266295 7 1 0.000357898 0.000180273 0.000402309 8 1 0.000184019 0.000046273 0.002029433 9 6 0.000652958 -0.001798132 0.002790990 10 1 -0.000362912 0.001050930 0.000294484 11 1 -0.000191263 0.000007054 -0.002095628 12 1 -0.000335138 0.000203099 -0.000403746 13 1 0.000003753 0.000275006 0.000042619 14 1 -0.002355370 -0.010513697 -0.009829189 15 1 -0.002947620 0.012409531 -0.004429474 16 1 -0.005493700 -0.003250730 0.013022540 ------------------------------------------------------------------- Cartesian Forces: Max 0.013022540 RMS 0.003962043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014491821 RMS 0.002992840 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00922 0.00969 Eigenvalues --- 0.03256 0.03507 0.03851 0.04745 0.05023 Eigenvalues --- 0.05423 0.05478 0.05516 0.05546 0.06543 Eigenvalues --- 0.07682 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16860 0.17445 0.28119 0.28455 0.31469 Eigenvalues --- 0.31491 0.31694 0.33607 0.33767 0.34024 Eigenvalues --- 0.34088 0.34162 0.34464 0.34539 0.35741 Eigenvalues --- 0.36785 0.99857 RFO step: Lambda=-2.02642664D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01036285 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00010704 RMS(Int)= 0.00001374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76171 -0.00038 0.00000 -0.00103 -0.00103 2.76068 R2 2.11827 -0.01449 0.00000 -0.04576 -0.04576 2.07251 R3 2.11407 -0.01343 0.00000 -0.04209 -0.04209 2.07197 R4 2.11785 -0.01442 0.00000 -0.04551 -0.04551 2.07234 R5 2.28696 0.00025 0.00000 0.00025 0.00025 2.28721 R6 2.77788 -0.00007 0.00000 -0.00019 -0.00019 2.77769 R7 2.91879 -0.00082 0.00000 -0.00291 -0.00291 2.91588 R8 2.91155 0.00077 0.00000 0.00268 0.00268 2.91423 R9 2.07999 -0.00005 0.00000 -0.00013 -0.00013 2.07986 R10 2.06554 0.00101 0.00000 0.00293 0.00293 2.06846 R11 2.07289 -0.00042 0.00000 -0.00122 -0.00122 2.07166 R12 2.06429 0.00203 0.00000 0.00585 0.00585 2.07014 R13 2.07182 -0.00113 0.00000 -0.00330 -0.00330 2.06852 R14 2.07725 -0.00210 0.00000 -0.00618 -0.00618 2.07106 R15 2.07058 0.00039 0.00000 0.00114 0.00114 2.07172 A1 1.93384 0.00178 0.00000 0.01151 0.01146 1.94530 A2 1.93832 0.00127 0.00000 0.00722 0.00719 1.94551 A3 1.93589 0.00153 0.00000 0.00952 0.00947 1.94536 A4 1.88505 -0.00163 0.00000 -0.01016 -0.01020 1.87485 A5 1.88218 -0.00154 0.00000 -0.00840 -0.00846 1.87372 A6 1.88650 -0.00164 0.00000 -0.01114 -0.01117 1.87533 A7 1.94010 -0.00007 0.00000 -0.00083 -0.00083 1.93927 A8 1.93888 0.00007 0.00000 0.00090 0.00090 1.93978 A9 1.88392 0.00000 0.00000 -0.00006 -0.00006 1.88386 A10 1.94158 0.00001 0.00000 0.00010 0.00010 1.94169 A11 1.87912 -0.00008 0.00000 -0.00200 -0.00200 1.87712 A12 1.87715 0.00007 0.00000 0.00188 0.00188 1.87903 A13 1.93648 0.00024 0.00000 0.00202 0.00202 1.93850 A14 1.92174 0.00042 0.00000 0.00275 0.00275 1.92448 A15 1.93106 -0.00014 0.00000 -0.00159 -0.00159 1.92947 A16 1.89226 -0.00019 0.00000 0.00023 0.00023 1.89249 A17 1.88734 -0.00008 0.00000 -0.00076 -0.00076 1.88659 A18 1.89379 -0.00027 0.00000 -0.00280 -0.00279 1.89099 A19 1.94227 -0.00025 0.00000 -0.00214 -0.00214 1.94013 A20 1.92926 0.00014 0.00000 0.00160 0.00160 1.93086 A21 1.92977 -0.00046 0.00000 -0.00296 -0.00296 1.92681 A22 1.88307 0.00008 0.00000 0.00076 0.00077 1.88384 A23 1.89203 0.00023 0.00000 0.00007 0.00006 1.89209 A24 1.88568 0.00029 0.00000 0.00287 0.00287 1.88856 A25 3.13861 0.00027 0.00000 0.00457 0.00458 3.14319 A26 3.14333 -0.00014 0.00000 -0.00741 -0.00740 3.13594 A27 3.14788 -0.00001 0.00000 0.00003 0.00003 3.14790 A28 3.12291 0.00000 0.00000 0.00064 0.00064 3.12355 D1 0.26290 0.00011 0.00000 0.00114 0.00114 0.26404 D2 -1.90360 0.00010 0.00000 0.00092 0.00092 -1.90268 D3 2.32239 -0.00004 0.00000 -0.00021 -0.00020 2.32219 D4 2.35593 0.00009 0.00000 0.00090 0.00090 2.35683 D5 0.18942 0.00008 0.00000 0.00068 0.00068 0.19011 D6 -1.86777 -0.00005 0.00000 -0.00045 -0.00044 -1.86821 D7 -1.82819 -0.00005 0.00000 -0.00193 -0.00194 -1.83013 D8 2.28849 -0.00006 0.00000 -0.00215 -0.00216 2.28633 D9 0.23130 -0.00020 0.00000 -0.00327 -0.00329 0.22801 D10 1.00236 -0.00013 0.00000 -0.00290 -0.00290 0.99946 D11 3.09729 0.00007 0.00000 0.00050 0.00050 3.09779 D12 -1.09254 -0.00009 0.00000 -0.00223 -0.00223 -1.09477 D13 -3.11027 -0.00008 0.00000 -0.00226 -0.00226 -3.11253 D14 -1.01534 0.00011 0.00000 0.00113 0.00114 -1.01420 D15 1.07802 -0.00004 0.00000 -0.00159 -0.00159 1.07643 D16 -1.05764 -0.00004 0.00000 -0.00114 -0.00114 -1.05878 D17 1.03729 0.00016 0.00000 0.00226 0.00226 1.03955 D18 3.13065 0.00000 0.00000 -0.00046 -0.00047 3.13018 D19 -0.99663 -0.00011 0.00000 -0.00190 -0.00190 -0.99853 D20 1.09550 -0.00008 0.00000 -0.00128 -0.00128 1.09422 D21 -3.10040 0.00007 0.00000 0.00143 0.00143 -3.09898 D22 3.11530 -0.00008 0.00000 -0.00156 -0.00156 3.11374 D23 -1.07575 -0.00004 0.00000 -0.00094 -0.00094 -1.07669 D24 1.01153 0.00011 0.00000 0.00177 0.00177 1.01330 D25 1.06148 -0.00003 0.00000 -0.00033 -0.00033 1.06115 D26 -3.12957 0.00000 0.00000 0.00029 0.00029 -3.12928 D27 -1.04229 0.00016 0.00000 0.00300 0.00300 -1.03929 Item Value Threshold Converged? Maximum Force 0.014492 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.046605 0.001800 NO RMS Displacement 0.010341 0.001200 NO Predicted change in Energy=-1.020146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000581 -0.000119 -0.000109 2 6 0 -1.448863 -0.000098 -0.191625 3 6 0 -2.648114 0.001385 -0.355073 4 6 0 -4.107328 -0.003042 -0.531859 5 6 0 -4.741879 1.276212 0.052737 6 1 0 -4.312826 2.172972 -0.405353 7 1 0 -5.823491 1.279354 -0.125956 8 1 0 -4.570774 1.331094 1.133372 9 6 0 -4.737973 -1.270006 0.080760 10 1 0 -4.306581 -2.176586 -0.355351 11 1 0 -4.567203 -1.301788 1.162867 12 1 0 -5.819912 -1.281908 -0.095762 13 1 0 -4.317862 -0.014151 -1.612090 14 1 0 0.306932 0.753631 0.734812 15 1 0 0.356832 -0.972814 0.358084 16 1 0 0.527820 0.220268 -0.935431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460890 0.000000 3 C 2.671224 1.210339 0.000000 4 C 4.141031 2.680150 1.469890 0.000000 5 C 4.910369 3.540147 2.485025 1.543017 0.000000 6 H 4.845824 3.601416 2.736710 2.189354 1.094583 7 H 5.963151 4.558364 3.430557 2.180485 1.096278 8 H 4.893218 3.643353 2.771321 2.183506 1.095473 9 C 4.905308 3.536256 2.484733 1.542145 2.546375 10 H 4.837856 3.595895 2.737530 2.189783 3.503975 11 H 4.888854 3.640480 2.772238 2.184107 2.812292 12 H 5.959593 4.556127 3.431383 2.181427 2.779962 13 H 4.608427 3.201417 2.090069 1.100612 2.148599 14 H 1.096727 2.123490 3.238213 4.654321 5.121408 15 H 1.096441 2.123415 3.238419 4.654157 5.581059 16 H 1.096634 2.123460 3.235936 4.658040 5.464543 6 7 8 9 10 6 H 0.000000 7 H 1.777280 0.000000 8 H 1.772842 1.777044 0.000000 9 C 3.503021 2.778546 2.810991 0.000000 10 H 4.349850 3.781159 3.819675 1.094614 0.000000 11 H 3.820731 3.146684 2.633051 1.095960 1.771491 12 H 3.781977 2.561443 3.146252 1.096309 1.777078 13 H 2.497949 2.479651 3.067770 2.149280 2.501129 14 H 4.965549 6.212841 4.927914 5.474848 5.573072 15 H 5.681946 6.595677 5.494577 5.110995 4.868828 16 H 5.246512 6.489689 5.613336 5.566160 5.427047 11 12 13 14 15 11 H 0.000000 12 H 1.775901 0.000000 13 H 3.069294 2.482461 0.000000 14 H 5.307087 6.509339 5.242724 0.000000 15 H 5.000202 6.201103 5.162691 1.767774 0.000000 16 H 5.716535 6.576875 4.898311 1.767195 1.768011 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 -3.013235 -0.000023 0.126223 2 6 0 -1.564952 -0.001128 -0.065284 3 6 0 -0.365699 -0.003566 -0.228706 4 6 0 1.093512 -0.000043 -0.405534 5 6 0 1.729079 -1.271870 0.193974 6 1 0 1.300744 -2.174265 -0.253601 7 1 0 2.810694 -1.276239 0.015327 8 1 0 1.558010 -1.314253 1.275177 9 6 0 1.723143 1.274498 0.192230 10 1 0 1.291032 2.175574 -0.254447 11 1 0 1.552340 1.318791 1.273893 12 1 0 2.805074 1.285198 0.015579 13 1 0 1.304044 -0.001394 -1.485822 14 1 0 -3.320152 -0.745375 0.869906 15 1 0 -3.371425 0.976508 0.473022 16 1 0 -3.541453 -0.231750 -0.806458 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4528378 1.6970169 1.4707443 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1772827460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200944/Gau-22290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000733 0.000032 -0.000263 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606748503 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0102 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 0.000353955 0.000267500 0.000046260 2 6 -0.000554408 0.000090195 -0.000075868 3 6 0.000323791 -0.000299689 0.000048244 4 6 0.000001092 0.000455604 -0.000005440 5 6 0.000053888 -0.000331897 -0.000336787 6 1 -0.000006703 0.000043650 0.000103869 7 1 -0.000021701 0.000078867 0.000110446 8 1 -0.000041463 0.000122046 0.000127438 9 6 -0.000065507 -0.000334244 0.000333191 10 1 0.000015328 0.000046889 -0.000101060 11 1 0.000042575 0.000120212 -0.000124619 12 1 0.000013774 0.000078680 -0.000105626 13 1 -0.000007065 -0.000102972 0.000001556 14 1 -0.000105193 0.000214933 0.000260919 15 1 -0.000009550 -0.000450809 0.000121283 16 1 0.000007186 0.000001035 -0.000403807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554408 RMS 0.000205241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437048 RMS 0.000126399 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-03 DEPred=-1.02D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 5.0454D-01 2.4791D-01 Trust test= 9.86D-01 RLast= 8.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00920 0.00967 Eigenvalues --- 0.03211 0.03506 0.03813 0.04745 0.05016 Eigenvalues --- 0.05444 0.05463 0.05518 0.05536 0.06507 Eigenvalues --- 0.07666 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16163 Eigenvalues --- 0.16862 0.17443 0.28112 0.28448 0.31472 Eigenvalues --- 0.31567 0.32455 0.33607 0.33752 0.34024 Eigenvalues --- 0.34088 0.34161 0.34463 0.34523 0.35741 Eigenvalues --- 0.36818 0.99871 RFO step: Lambda=-1.05458864D-05 EMin= 2.29998952D-03 Quartic linear search produced a step of -0.02575. Iteration 1 RMS(Cart)= 0.01571889 RMS(Int)= 0.00007038 Iteration 2 RMS(Cart)= 0.00017526 RMS(Int)= 0.00001331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76068 0.00025 0.00003 0.00062 0.00065 2.76133 R2 2.07251 0.00029 0.00118 -0.00059 0.00058 2.07310 R3 2.07197 0.00044 0.00108 -0.00004 0.00104 2.07302 R4 2.07234 0.00035 0.00117 -0.00042 0.00075 2.07309 R5 2.28721 -0.00031 -0.00001 -0.00030 -0.00030 2.28691 R6 2.77769 0.00002 0.00000 0.00004 0.00004 2.77773 R7 2.91588 -0.00006 0.00007 -0.00032 -0.00025 2.91563 R8 2.91423 0.00007 -0.00007 0.00033 0.00026 2.91449 R9 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R10 2.06846 -0.00001 -0.00008 0.00007 -0.00001 2.06845 R11 2.07166 0.00000 0.00003 -0.00003 0.00000 2.07167 R12 2.07014 0.00012 -0.00015 0.00054 0.00039 2.07054 R13 2.06852 0.00001 0.00008 -0.00009 0.00000 2.06852 R14 2.07106 -0.00012 0.00016 -0.00055 -0.00039 2.07067 R15 2.07172 0.00000 -0.00003 0.00005 0.00002 2.07174 A1 1.94530 -0.00016 -0.00029 -0.00048 -0.00078 1.94452 A2 1.94551 -0.00019 -0.00019 -0.00106 -0.00123 1.94427 A3 1.94536 -0.00017 -0.00024 -0.00068 -0.00093 1.94443 A4 1.87485 0.00016 0.00026 0.00056 0.00084 1.87569 A5 1.87372 0.00027 0.00022 0.00166 0.00186 1.87558 A6 1.87533 0.00012 0.00029 0.00015 0.00044 1.87578 A7 1.93927 0.00005 0.00002 0.00040 0.00042 1.93968 A8 1.93978 -0.00005 -0.00002 -0.00037 -0.00040 1.93938 A9 1.88386 0.00000 0.00000 0.00004 0.00004 1.88389 A10 1.94169 0.00000 0.00000 -0.00001 0.00003 1.94172 A11 1.87712 0.00007 0.00005 0.00078 0.00081 1.87793 A12 1.87903 -0.00007 -0.00005 -0.00083 -0.00090 1.87813 A13 1.93850 0.00007 -0.00005 0.00057 0.00052 1.93901 A14 1.92448 0.00014 -0.00007 0.00108 0.00101 1.92549 A15 1.92947 0.00013 0.00004 0.00052 0.00056 1.93003 A16 1.89249 -0.00007 -0.00001 -0.00007 -0.00007 1.89241 A17 1.88659 -0.00013 0.00002 -0.00110 -0.00108 1.88551 A18 1.89099 -0.00015 0.00007 -0.00109 -0.00102 1.88997 A19 1.94013 -0.00008 0.00006 -0.00062 -0.00057 1.93956 A20 1.93086 -0.00013 -0.00004 -0.00055 -0.00059 1.93027 A21 1.92681 -0.00013 0.00008 -0.00104 -0.00097 1.92584 A22 1.88384 0.00013 -0.00002 0.00108 0.00106 1.88489 A23 1.89209 0.00008 0.00000 0.00016 0.00016 1.89225 A24 1.88856 0.00014 -0.00007 0.00108 0.00100 1.88956 A25 3.14319 0.00005 -0.00012 0.00074 0.00063 3.14382 A26 3.13594 0.00032 0.00019 0.02474 0.02494 3.16088 A27 3.14790 0.00000 0.00000 0.00000 0.00001 3.14792 A28 3.12355 -0.00002 -0.00002 -0.00162 -0.00160 3.12195 D1 0.26404 0.00001 -0.00003 -0.00039 -0.00044 0.26360 D2 -1.90268 0.00001 -0.00002 -0.00085 -0.00083 -1.90351 D3 2.32219 0.00000 0.00001 -0.00772 -0.00770 2.31448 D4 2.35683 0.00001 -0.00002 0.00092 0.00086 2.35769 D5 0.19011 0.00000 -0.00002 0.00046 0.00047 0.19057 D6 -1.86821 0.00000 0.00001 -0.00642 -0.00640 -1.87462 D7 -1.83013 -0.00001 0.00005 0.00441 0.00442 -1.82571 D8 2.28633 -0.00001 0.00006 0.00395 0.00403 2.29036 D9 0.22801 -0.00002 0.00008 -0.00292 -0.00284 0.22517 D10 0.99946 0.00000 0.00007 -0.00078 -0.00072 0.99874 D11 3.09779 0.00005 -0.00001 0.00022 0.00019 3.09798 D12 -1.09477 0.00004 0.00006 -0.00012 -0.00007 -1.09484 D13 -3.11253 -0.00002 0.00006 -0.00098 -0.00091 -3.11344 D14 -1.01420 0.00002 -0.00003 0.00002 0.00000 -1.01420 D15 1.07643 0.00001 0.00004 -0.00031 -0.00026 1.07617 D16 -1.05878 -0.00007 0.00003 -0.00152 -0.00149 -1.06027 D17 1.03955 -0.00002 -0.00006 -0.00052 -0.00058 1.03897 D18 3.13018 -0.00003 0.00001 -0.00086 -0.00084 3.12934 D19 -0.99853 0.00001 0.00005 -0.00016 -0.00010 -0.99863 D20 1.09422 0.00004 0.00003 0.00042 0.00047 1.09469 D21 -3.09898 0.00005 -0.00004 0.00074 0.00072 -3.09826 D22 3.11374 -0.00002 0.00004 -0.00040 -0.00037 3.11337 D23 -1.07669 0.00001 0.00002 0.00018 0.00020 -1.07649 D24 1.01330 0.00002 -0.00005 0.00050 0.00045 1.01375 D25 1.06115 -0.00006 0.00001 -0.00083 -0.00082 1.06033 D26 -3.12928 -0.00003 -0.00001 -0.00025 -0.00026 -3.12954 D27 -1.03929 -0.00002 -0.00008 0.00007 -0.00001 -1.03930 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.048628 0.001800 NO RMS Displacement 0.015744 0.001200 NO Predicted change in Energy=-6.121362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000233 0.011369 -0.000459 2 6 0 -1.448833 -0.009387 -0.191070 3 6 0 -2.647943 -0.024348 -0.353689 4 6 0 -4.107023 -0.012083 -0.531391 5 6 0 -4.727996 1.273227 0.054160 6 1 0 -4.288611 2.166123 -0.401668 7 1 0 -5.809463 1.289275 -0.124724 8 1 0 -4.557525 1.325471 1.135236 9 6 0 -4.751813 -1.272947 0.079432 10 1 0 -4.329864 -2.183301 -0.358051 11 1 0 -4.581998 -1.307132 1.161406 12 1 0 -5.833558 -1.272238 -0.098722 13 1 0 -4.317033 -0.020789 -1.611747 14 1 0 0.296456 0.771993 0.732286 15 1 0 0.369816 -0.956040 0.360895 16 1 0 0.523818 0.235211 -0.937870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461234 0.000000 3 C 2.671407 1.210179 0.000000 4 C 4.141034 2.679888 1.469912 0.000000 5 C 4.893568 3.529609 2.485288 1.542886 0.000000 6 H 4.816028 3.583509 2.737199 2.189609 1.094579 7 H 5.949423 4.550386 3.431215 2.181104 1.096279 8 H 4.877046 3.633855 2.772258 2.183953 1.095680 9 C 4.922739 3.546749 2.484525 1.542282 2.546411 10 H 4.867253 3.613049 2.736779 2.189496 3.503714 11 H 4.907234 3.651035 2.771573 2.183647 2.811683 12 H 5.973691 4.563894 3.430799 2.180852 2.779394 13 H 4.607825 3.200785 2.090116 1.100614 2.149096 14 H 1.097036 2.123482 3.237744 4.647826 5.094723 15 H 1.096993 2.123276 3.238140 4.661471 5.572378 16 H 1.097030 2.123415 3.235538 4.655220 5.444552 6 7 8 9 10 6 H 0.000000 7 H 1.777231 0.000000 8 H 1.772311 1.776557 0.000000 9 C 3.503316 2.779440 2.811450 0.000000 10 H 4.349839 3.781857 3.820107 1.094612 0.000000 11 H 3.820050 3.146765 2.632847 1.095753 1.772003 12 H 3.781662 2.561758 3.146268 1.096317 1.777184 13 H 2.499537 2.480898 3.068578 2.148725 2.499675 14 H 4.924662 6.187430 4.902024 5.485710 5.596913 15 H 5.659537 6.592477 5.484851 5.139138 4.910198 16 H 5.213004 6.471685 5.595220 5.580477 5.453772 11 12 13 14 15 11 H 0.000000 12 H 1.776385 0.000000 13 H 3.068430 2.480971 0.000000 14 H 5.320359 6.515100 5.235196 0.000000 15 H 5.028374 6.228409 5.170355 1.769014 0.000000 16 H 5.731941 6.587321 4.894230 1.768969 1.769064 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 -3.013509 -0.000521 0.125928 2 6 0 -1.564849 0.012388 -0.064917 3 6 0 -0.365699 0.020816 -0.227712 4 6 0 1.093297 0.000760 -0.405396 5 6 0 1.708650 -1.282756 0.189941 6 1 0 1.265293 -2.177170 -0.259015 7 1 0 2.790019 -1.304942 0.011125 8 1 0 1.538048 -1.325972 1.271395 9 6 0 1.743694 1.263407 0.195721 10 1 0 1.325723 2.172237 -0.248693 11 1 0 1.574128 1.306620 1.277412 12 1 0 2.825409 1.256564 0.017518 13 1 0 1.303247 0.000270 -1.485799 14 1 0 -3.313483 -0.754199 0.864491 15 1 0 -3.379257 0.971248 0.479887 16 1 0 -3.538626 -0.229219 -0.809712 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4534944 1.6969900 1.4706731 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1728154917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200944/Gau-22290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002394 -0.000024 0.002657 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606733733 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0102 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 0.000170863 -0.000347360 0.000033996 2 6 -0.000067280 -0.000005132 0.000000360 3 6 -0.000014503 0.001192720 -0.000073918 4 6 -0.000021278 -0.000539132 0.000035988 5 6 0.000202636 -0.000124769 -0.000058897 6 1 0.000009127 0.000002598 0.000020065 7 1 -0.000003887 -0.000033759 -0.000000494 8 1 0.000000448 0.000019439 0.000014670 9 6 -0.000223093 -0.000105773 0.000056713 10 1 -0.000006528 0.000004690 -0.000021602 11 1 0.000000263 0.000016255 -0.000005524 12 1 0.000001227 -0.000035064 0.000009560 13 1 0.000010180 -0.000021503 -0.000000326 14 1 -0.000092224 0.000046264 0.000040075 15 1 0.000067031 -0.000069808 0.000031129 16 1 -0.000032982 0.000000332 -0.000081793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192720 RMS 0.000205944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414620 RMS 0.000213101 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.48D-05 DEPred=-6.12D-06 R=-2.41D+00 Trust test=-2.41D+00 RLast= 2.82D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00971 0.03111 Eigenvalues --- 0.03504 0.03676 0.03825 0.04744 0.05335 Eigenvalues --- 0.05455 0.05467 0.05526 0.05528 0.06477 Eigenvalues --- 0.10676 0.13716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16118 Eigenvalues --- 0.17440 0.17692 0.28110 0.28434 0.31376 Eigenvalues --- 0.31510 0.32490 0.33489 0.33607 0.34024 Eigenvalues --- 0.34085 0.34160 0.34360 0.34468 0.35740 Eigenvalues --- 0.36483 0.99290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.02386279D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22582 0.77418 Iteration 1 RMS(Cart)= 0.01377171 RMS(Int)= 0.00005407 Iteration 2 RMS(Cart)= 0.00013132 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76133 0.00011 -0.00050 0.00074 0.00024 2.76157 R2 2.07310 0.00003 -0.00045 0.00057 0.00011 2.07321 R3 2.07302 0.00010 -0.00081 0.00109 0.00028 2.07330 R4 2.07309 0.00005 -0.00058 0.00075 0.00017 2.07326 R5 2.28691 0.00004 0.00023 -0.00031 -0.00007 2.28683 R6 2.77773 0.00002 -0.00003 0.00005 0.00002 2.77775 R7 2.91563 -0.00021 0.00019 -0.00041 -0.00022 2.91541 R8 2.91449 0.00021 -0.00020 0.00042 0.00022 2.91471 R9 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R10 2.06845 0.00000 0.00001 0.00000 0.00000 2.06846 R11 2.07167 0.00000 0.00000 0.00000 0.00000 2.07167 R12 2.07054 0.00001 -0.00030 0.00043 0.00013 2.07066 R13 2.06852 0.00000 0.00000 -0.00001 0.00000 2.06851 R14 2.07067 -0.00001 0.00030 -0.00042 -0.00012 2.07055 R15 2.07174 0.00000 -0.00001 0.00002 0.00000 2.07174 A1 1.94452 -0.00024 0.00060 -0.00107 -0.00047 1.94405 A2 1.94427 0.00022 0.00095 -0.00107 -0.00012 1.94415 A3 1.94443 -0.00011 0.00072 -0.00109 -0.00037 1.94406 A4 1.87569 0.00010 -0.00065 0.00096 0.00030 1.87599 A5 1.87558 -0.00014 -0.00144 0.00190 0.00047 1.87604 A6 1.87578 0.00018 -0.00034 0.00061 0.00026 1.87604 A7 1.93968 -0.00028 -0.00032 0.00013 -0.00019 1.93949 A8 1.93938 0.00029 0.00031 -0.00007 0.00024 1.93962 A9 1.88389 -0.00001 -0.00003 0.00001 -0.00002 1.88388 A10 1.94172 0.00000 -0.00003 0.00000 -0.00003 1.94169 A11 1.87793 -0.00012 -0.00063 0.00074 0.00012 1.87804 A12 1.87813 0.00011 0.00070 -0.00082 -0.00012 1.87801 A13 1.93901 0.00001 -0.00040 0.00056 0.00016 1.93918 A14 1.92549 -0.00005 -0.00078 0.00100 0.00022 1.92571 A15 1.93003 0.00003 -0.00043 0.00062 0.00019 1.93022 A16 1.89241 0.00002 0.00006 -0.00005 0.00001 1.89242 A17 1.88551 -0.00002 0.00084 -0.00116 -0.00032 1.88518 A18 1.88997 0.00000 0.00079 -0.00107 -0.00028 1.88969 A19 1.93956 -0.00003 0.00044 -0.00063 -0.00019 1.93937 A20 1.93027 -0.00002 0.00046 -0.00064 -0.00019 1.93008 A21 1.92584 0.00005 0.00075 -0.00094 -0.00019 1.92564 A22 1.88489 0.00002 -0.00082 0.00114 0.00032 1.88521 A23 1.89225 -0.00002 -0.00012 0.00014 0.00002 1.89227 A24 1.88956 -0.00001 -0.00078 0.00105 0.00027 1.88983 A25 3.14382 -0.00058 -0.00049 -0.00241 -0.00290 3.14092 A26 3.16088 -0.00141 -0.01931 -0.00079 -0.02010 3.14078 A27 3.14792 0.00002 -0.00001 0.00010 0.00009 3.14801 A28 3.12195 0.00005 0.00124 -0.00071 0.00053 3.12247 D1 0.26360 -0.00003 0.00034 -0.00079 -0.00045 0.26315 D2 -1.90351 -0.00001 0.00065 -0.00054 0.00010 -1.90341 D3 2.31448 0.00024 0.00596 0.00101 0.00698 2.32146 D4 2.35769 -0.00008 -0.00067 -0.00151 -0.00218 2.35551 D5 0.19057 -0.00006 -0.00036 -0.00126 -0.00163 0.18895 D6 -1.87462 0.00020 0.00496 0.00029 0.00525 -1.86936 D7 -1.82571 -0.00019 -0.00342 -0.00298 -0.00641 -1.83212 D8 2.29036 -0.00017 -0.00312 -0.00274 -0.00585 2.28451 D9 0.22517 0.00008 0.00220 -0.00118 0.00103 0.22620 D10 0.99874 -0.00014 0.00056 -0.00077 -0.00021 0.99853 D11 3.09798 -0.00013 -0.00015 0.00020 0.00005 3.09803 D12 -1.09484 -0.00014 0.00006 -0.00009 -0.00003 -1.09487 D13 -3.11344 0.00003 0.00071 -0.00076 -0.00006 -3.11350 D14 -1.01420 0.00004 0.00000 0.00021 0.00021 -1.01399 D15 1.07617 0.00003 0.00020 -0.00008 0.00012 1.07629 D16 -1.06027 0.00010 0.00115 -0.00131 -0.00015 -1.06042 D17 1.03897 0.00011 0.00045 -0.00034 0.00011 1.03908 D18 3.12934 0.00010 0.00065 -0.00063 0.00002 3.12936 D19 -0.99863 -0.00013 0.00008 -0.00035 -0.00028 -0.99891 D20 1.09469 -0.00013 -0.00036 0.00023 -0.00013 1.09456 D21 -3.09826 -0.00012 -0.00056 0.00051 -0.00004 -3.09830 D22 3.11337 0.00002 0.00029 -0.00047 -0.00019 3.11319 D23 -1.07649 0.00002 -0.00015 0.00012 -0.00004 -1.07653 D24 1.01375 0.00003 -0.00035 0.00040 0.00005 1.01380 D25 1.06033 0.00010 0.00064 -0.00088 -0.00024 1.06009 D26 -3.12954 0.00009 0.00020 -0.00029 -0.00009 -3.12962 D27 -1.03930 0.00010 0.00001 -0.00001 0.00000 -1.03930 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.041735 0.001800 NO RMS Displacement 0.013768 0.001200 NO Predicted change in Energy=-1.797354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000212 0.001809 0.000017 2 6 0 -1.448906 0.000280 -0.191970 3 6 0 -2.647941 -0.002262 -0.355520 4 6 0 -4.107237 -0.004369 -0.531941 5 6 0 -4.739855 1.275426 0.052913 6 1 0 -4.309421 2.172140 -0.403963 7 1 0 -5.821623 1.281144 -0.124776 8 1 0 -4.568971 1.330528 1.133850 9 6 0 -4.739582 -1.270808 0.080655 10 1 0 -4.309398 -2.177412 -0.356589 11 1 0 -4.568418 -1.302197 1.162436 12 1 0 -5.821414 -1.280359 -0.096730 13 1 0 -4.318083 -0.016230 -1.612104 14 1 0 0.305210 0.757415 0.734454 15 1 0 0.356771 -0.971141 0.360094 16 1 0 0.527276 0.220439 -0.936802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461360 0.000000 3 C 2.671495 1.210140 0.000000 4 C 4.141337 2.679987 1.469924 0.000000 5 C 4.908066 3.537839 2.485037 1.542769 0.000000 6 H 4.841778 3.597842 2.736949 2.189623 1.094579 7 H 5.961635 4.556949 3.431127 2.181157 1.096279 8 H 4.891281 3.641726 2.772167 2.184035 1.095747 9 C 4.907920 3.538155 2.484838 1.542400 2.546385 10 H 4.842030 3.598869 2.737100 2.189459 3.503581 11 H 4.890824 3.641733 2.771688 2.183566 2.811508 12 H 5.961518 4.557185 3.430952 2.180816 2.779245 13 H 4.609042 3.201443 2.090114 1.100614 2.149081 14 H 1.097096 2.123308 3.238248 4.653360 5.117178 15 H 1.097143 2.123418 3.237147 4.653788 5.578263 16 H 1.097120 2.123332 3.235659 4.657593 5.462161 6 7 8 9 10 6 H 0.000000 7 H 1.777238 0.000000 8 H 1.772158 1.776432 0.000000 9 C 3.503396 2.779473 2.811632 0.000000 10 H 4.349810 3.781821 3.820266 1.094611 0.000000 11 H 3.819909 3.146600 2.632881 1.095689 1.772155 12 H 3.781569 2.561656 3.146374 1.096320 1.777196 13 H 2.499729 2.481120 3.068708 2.148735 2.499421 14 H 4.959059 6.208917 4.923984 5.476410 5.576575 15 H 5.677794 6.593970 5.491750 5.112798 4.872562 16 H 5.242776 6.487912 5.611741 5.567659 5.429526 11 12 13 14 15 11 H 0.000000 12 H 1.776507 0.000000 13 H 3.068299 2.480803 0.000000 14 H 5.308241 6.509908 5.242108 0.000000 15 H 5.001084 6.202763 5.162914 1.769380 0.000000 16 H 5.717633 6.577536 4.897913 1.769393 1.769427 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 -3.013492 0.000130 0.126473 2 6 0 -1.564801 -0.000545 -0.065533 3 6 0 -0.365767 0.000124 -0.229113 4 6 0 1.093528 0.000196 -0.405561 5 6 0 1.726048 -1.273221 0.193156 6 1 0 1.295537 -2.174811 -0.253946 7 1 0 2.807814 -1.280956 0.015529 8 1 0 1.555172 -1.316562 1.274629 9 6 0 1.725981 1.273164 0.193233 10 1 0 1.295865 2.175000 -0.253831 11 1 0 1.554831 1.316319 1.274611 12 1 0 2.807812 1.280700 0.015744 13 1 0 1.304363 0.000304 -1.485792 14 1 0 -3.318968 -0.747428 0.869079 15 1 0 -3.370393 0.976962 0.475961 16 1 0 -3.541009 -0.228623 -0.807910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4516080 1.6970527 1.4707950 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1714101410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200944/Gau-22290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001932 0.000025 -0.002273 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606751668 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0102 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 0.000080282 0.000012687 -0.000007614 2 6 0.000043891 -0.000074722 0.000014456 3 6 -0.000113059 0.000035351 0.000012791 4 6 0.000003612 0.000119860 -0.000023936 5 6 0.000046232 -0.000062496 -0.000011891 6 1 -0.000001844 0.000007717 -0.000003176 7 1 -0.000008360 -0.000004951 -0.000007555 8 1 0.000005895 -0.000010797 -0.000015758 9 6 -0.000041593 -0.000059770 0.000012775 10 1 -0.000000486 0.000005185 0.000003279 11 1 -0.000003489 -0.000011499 0.000022441 12 1 0.000012450 -0.000002871 0.000010303 13 1 -0.000004489 0.000016064 -0.000000523 14 1 0.000008717 0.000004552 -0.000008031 15 1 -0.000027591 0.000023385 -0.000007275 16 1 -0.000000166 0.000002304 0.000009712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119860 RMS 0.000034959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105118 RMS 0.000024528 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.79D-05 DEPred=-1.80D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 2.5227D-01 7.1933D-02 Trust test= 9.98D-01 RLast= 2.40D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00230 0.00974 0.03310 Eigenvalues --- 0.03484 0.03672 0.03831 0.04745 0.05304 Eigenvalues --- 0.05455 0.05465 0.05522 0.05528 0.06515 Eigenvalues --- 0.10757 0.13580 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16206 Eigenvalues --- 0.17441 0.17760 0.27591 0.28322 0.31351 Eigenvalues --- 0.31506 0.32853 0.33606 0.33757 0.34031 Eigenvalues --- 0.34095 0.34184 0.34386 0.34523 0.35744 Eigenvalues --- 0.36161 1.00363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.95091382D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92330 0.01596 0.06075 Iteration 1 RMS(Cart)= 0.00111959 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76157 0.00006 -0.00006 0.00024 0.00019 2.76176 R2 2.07321 0.00000 -0.00004 0.00009 0.00004 2.07325 R3 2.07330 -0.00003 -0.00009 0.00005 -0.00003 2.07327 R4 2.07326 -0.00001 -0.00006 0.00008 0.00002 2.07328 R5 2.28683 0.00011 0.00002 0.00006 0.00009 2.28692 R6 2.77775 -0.00001 0.00000 -0.00001 -0.00001 2.77774 R7 2.91541 -0.00009 0.00003 -0.00036 -0.00032 2.91509 R8 2.91471 0.00009 -0.00003 0.00034 0.00031 2.91502 R9 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R10 2.06846 0.00001 0.00000 0.00002 0.00002 2.06847 R11 2.07167 0.00001 0.00000 0.00003 0.00003 2.07169 R12 2.07066 -0.00002 -0.00003 0.00001 -0.00003 2.07064 R13 2.06851 -0.00001 0.00000 -0.00002 -0.00001 2.06850 R14 2.07055 0.00002 0.00003 0.00001 0.00004 2.07059 R15 2.07174 -0.00001 0.00000 -0.00004 -0.00004 2.07171 A1 1.94405 0.00002 0.00008 -0.00006 0.00002 1.94407 A2 1.94415 -0.00004 0.00008 -0.00031 -0.00023 1.94393 A3 1.94406 0.00001 0.00008 -0.00006 0.00002 1.94408 A4 1.87599 0.00000 -0.00007 0.00013 0.00006 1.87605 A5 1.87604 0.00000 -0.00015 0.00019 0.00005 1.87609 A6 1.87604 0.00000 -0.00005 0.00013 0.00009 1.87612 A7 1.93949 0.00000 -0.00001 -0.00004 -0.00005 1.93945 A8 1.93962 0.00000 0.00001 -0.00003 -0.00002 1.93960 A9 1.88388 0.00000 0.00000 0.00007 0.00007 1.88395 A10 1.94169 0.00000 0.00000 -0.00002 -0.00002 1.94167 A11 1.87804 0.00000 -0.00006 0.00002 -0.00004 1.87800 A12 1.87801 0.00000 0.00006 0.00000 0.00007 1.87808 A13 1.93918 0.00001 -0.00004 0.00013 0.00008 1.93926 A14 1.92571 -0.00001 -0.00008 0.00006 -0.00002 1.92569 A15 1.93022 -0.00002 -0.00005 -0.00002 -0.00007 1.93015 A16 1.89242 0.00000 0.00000 -0.00001 0.00000 1.89242 A17 1.88518 0.00001 0.00009 -0.00010 -0.00001 1.88517 A18 1.88969 0.00001 0.00008 -0.00006 0.00002 1.88971 A19 1.93937 -0.00001 0.00005 -0.00011 -0.00006 1.93931 A20 1.93008 0.00002 0.00005 0.00003 0.00008 1.93016 A21 1.92564 0.00001 0.00007 -0.00008 0.00000 1.92564 A22 1.88521 -0.00001 -0.00009 0.00010 0.00001 1.88522 A23 1.89227 0.00000 -0.00001 0.00001 0.00000 1.89226 A24 1.88983 -0.00001 -0.00008 0.00006 -0.00002 1.88981 A25 3.14092 0.00007 0.00018 0.00118 0.00136 3.14228 A26 3.14078 -0.00001 0.00003 -0.00051 -0.00049 3.14029 A27 3.14801 0.00001 -0.00001 0.00026 0.00025 3.14826 A28 3.12247 0.00003 0.00006 0.00248 0.00253 3.12500 D1 0.26315 0.00000 0.00006 -0.00083 -0.00077 0.26238 D2 -1.90341 -0.00001 0.00004 -0.00166 -0.00162 -1.90503 D3 2.32146 -0.00001 -0.00007 -0.00122 -0.00129 2.32017 D4 2.35551 0.00000 0.00011 -0.00028 -0.00016 2.35535 D5 0.18895 0.00000 0.00010 -0.00110 -0.00101 0.18794 D6 -1.86936 -0.00001 -0.00001 -0.00067 -0.00068 -1.87004 D7 -1.83212 0.00001 0.00022 -0.00050 -0.00028 -1.83239 D8 2.28451 0.00000 0.00020 -0.00133 -0.00112 2.28339 D9 0.22620 -0.00001 0.00009 -0.00089 -0.00079 0.22540 D10 0.99853 0.00000 0.00006 0.00006 0.00012 0.99865 D11 3.09803 0.00000 -0.00002 0.00017 0.00016 3.09819 D12 -1.09487 0.00000 0.00001 0.00011 0.00012 -1.09475 D13 -3.11350 0.00000 0.00006 -0.00002 0.00004 -3.11345 D14 -1.01399 0.00000 -0.00002 0.00010 0.00008 -1.01391 D15 1.07629 0.00000 0.00001 0.00004 0.00005 1.07633 D16 -1.06042 0.00000 0.00010 -0.00001 0.00009 -1.06033 D17 1.03908 0.00000 0.00003 0.00010 0.00012 1.03921 D18 3.12936 0.00000 0.00005 0.00004 0.00009 3.12945 D19 -0.99891 0.00000 0.00003 -0.00030 -0.00028 -0.99919 D20 1.09456 0.00000 -0.00002 -0.00023 -0.00025 1.09431 D21 -3.09830 0.00000 -0.00004 -0.00019 -0.00023 -3.09853 D22 3.11319 0.00000 0.00004 -0.00022 -0.00019 3.11300 D23 -1.07653 0.00000 -0.00001 -0.00015 -0.00016 -1.07669 D24 1.01380 0.00000 -0.00003 -0.00011 -0.00014 1.01366 D25 1.06009 0.00000 0.00007 -0.00023 -0.00017 1.05992 D26 -3.12962 0.00000 0.00002 -0.00016 -0.00014 -3.12977 D27 -1.03930 0.00000 0.00000 -0.00012 -0.00012 -1.03942 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004177 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-1.535976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000325 0.001861 -0.000421 2 6 0 -1.448682 -0.000556 -0.190776 3 6 0 -2.647902 -0.002206 -0.353309 4 6 0 -4.106996 -0.004246 -0.531347 5 6 0 -4.740088 1.275373 0.052930 6 1 0 -4.309231 2.172176 -0.403394 7 1 0 -5.821698 1.281096 -0.125807 8 1 0 -4.570234 1.330311 1.134023 9 6 0 -4.740107 -1.270838 0.080551 10 1 0 -4.309623 -2.177381 -0.356507 11 1 0 -4.569949 -1.302493 1.162506 12 1 0 -5.821759 -1.280237 -0.097817 13 1 0 -4.316719 -0.015922 -1.611734 14 1 0 0.306224 0.758196 0.733098 15 1 0 0.357968 -0.970681 0.360052 16 1 0 0.526669 0.219948 -0.938022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461458 0.000000 3 C 2.671638 1.210185 0.000000 4 C 4.141498 2.680045 1.469918 0.000000 5 C 4.908787 3.538466 2.484850 1.542598 0.000000 6 H 4.841997 3.598433 2.736871 2.189540 1.094589 7 H 5.962224 4.557425 3.430977 2.181001 1.096294 8 H 4.893031 3.642854 2.771844 2.183824 1.095733 9 C 4.908973 3.538463 2.484952 1.542565 2.546361 10 H 4.842679 3.598753 2.737283 2.189553 3.503490 11 H 4.892969 3.642626 2.771770 2.183783 2.811671 12 H 5.962376 4.557415 3.431037 2.180943 2.779187 13 H 4.607984 3.200781 2.090161 1.100616 2.148904 14 H 1.097118 2.123427 3.238109 4.653671 5.118141 15 H 1.097126 2.123331 3.237604 4.654513 5.579359 16 H 1.097130 2.123442 3.235605 4.656877 5.462109 6 7 8 9 10 6 H 0.000000 7 H 1.777255 0.000000 8 H 1.772149 1.776445 0.000000 9 C 3.503456 2.779350 2.811519 0.000000 10 H 4.349810 3.781620 3.820144 1.094603 0.000000 11 H 3.820123 3.146674 2.632958 1.095711 1.772174 12 H 3.781571 2.561486 3.146221 1.096300 1.777173 13 H 2.499583 2.480966 3.068516 2.148930 2.499510 14 H 4.959172 6.209877 4.926246 5.477980 5.577714 15 H 5.678305 6.595060 5.493702 5.114546 4.874011 16 H 5.242418 6.487487 5.612904 5.567663 5.429094 11 12 13 14 15 11 H 0.000000 12 H 1.776496 0.000000 13 H 3.068517 2.481045 0.000000 14 H 5.311110 6.511360 5.241097 0.000000 15 H 5.003838 6.204393 5.162577 1.769423 0.000000 16 H 5.718877 6.577160 4.895705 1.769448 1.769478 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 -3.013995 -0.000031 0.125740 2 6 0 -1.564996 0.000217 -0.064683 3 6 0 -0.365782 0.000018 -0.227269 4 6 0 1.093306 0.000023 -0.405372 5 6 0 1.726326 -1.273241 0.192701 6 1 0 1.295386 -2.174901 -0.253870 7 1 0 2.807929 -1.280979 0.013996 8 1 0 1.556509 -1.316459 1.274332 9 6 0 1.726534 1.273120 0.192753 10 1 0 1.296099 2.174909 -0.254079 11 1 0 1.556418 1.316499 1.274308 12 1 0 2.808179 1.280507 0.014253 13 1 0 1.302989 -0.000015 -1.485830 14 1 0 -3.319922 -0.748358 0.867417 15 1 0 -3.371553 0.976382 0.475676 16 1 0 -3.540391 -0.228219 -0.809424 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4540987 1.6966594 1.4704105 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1646271435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200944/Gau-22290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000028 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.606751678 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0102 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 0.000008194 -0.000023453 0.000029705 2 6 0.000005893 0.000025527 -0.000001805 3 6 0.000002983 -0.000026056 -0.000090994 4 6 -0.000006458 0.000026720 0.000058832 5 6 -0.000003893 -0.000009444 0.000014504 6 1 -0.000002877 0.000002398 -0.000002837 7 1 -0.000001759 0.000002985 -0.000001325 8 1 -0.000001224 0.000000217 -0.000003339 9 6 -0.000009624 -0.000008297 -0.000012556 10 1 0.000003029 0.000001990 0.000003538 11 1 -0.000000123 -0.000001525 0.000005117 12 1 0.000000627 -0.000000246 0.000005905 13 1 0.000016857 -0.000002085 0.000002276 14 1 0.000001013 -0.000008251 -0.000017448 15 1 0.000003138 0.000022584 -0.000004380 16 1 -0.000015777 -0.000003064 0.000014806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090994 RMS 0.000019273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085923 RMS 0.000013544 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-08 DEPred=-1.54D-07 R= 6.91D-02 Trust test= 6.91D-02 RLast= 4.20D-03 DXMaxT set to 7.50D-02 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00200 0.00230 0.00230 0.01930 0.03205 Eigenvalues --- 0.03646 0.03725 0.04114 0.04811 0.05350 Eigenvalues --- 0.05455 0.05513 0.05527 0.05596 0.07365 Eigenvalues --- 0.10799 0.13103 0.15839 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16082 0.16434 Eigenvalues --- 0.17452 0.17725 0.24804 0.28304 0.31343 Eigenvalues --- 0.31521 0.32851 0.33615 0.33787 0.34012 Eigenvalues --- 0.34084 0.34147 0.34404 0.34517 0.35646 Eigenvalues --- 0.35749 0.99429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.30031308D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.51792 0.47484 0.00054 0.00670 Iteration 1 RMS(Cart)= 0.00116694 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76176 0.00000 -0.00010 0.00022 0.00012 2.76188 R2 2.07325 -0.00002 -0.00002 0.00003 0.00001 2.07326 R3 2.07327 -0.00002 0.00001 -0.00003 -0.00002 2.07325 R4 2.07328 -0.00002 -0.00002 0.00001 -0.00001 2.07327 R5 2.28692 0.00001 -0.00004 0.00008 0.00004 2.28696 R6 2.77774 0.00000 0.00000 -0.00001 -0.00001 2.77773 R7 2.91509 0.00000 0.00016 -0.00034 -0.00018 2.91490 R8 2.91502 0.00001 -0.00015 0.00035 0.00020 2.91522 R9 2.07986 -0.00001 0.00000 0.00000 0.00000 2.07986 R10 2.06847 0.00000 -0.00001 0.00002 0.00001 2.06849 R11 2.07169 0.00000 -0.00001 0.00003 0.00002 2.07171 R12 2.07064 0.00000 0.00001 -0.00001 0.00000 2.07063 R13 2.06850 0.00000 0.00001 -0.00002 -0.00001 2.06849 R14 2.07059 0.00000 -0.00002 0.00003 0.00001 2.07061 R15 2.07171 0.00000 0.00002 -0.00004 -0.00002 2.07169 A1 1.94407 0.00001 0.00000 0.00000 0.00000 1.94407 A2 1.94393 0.00002 0.00012 -0.00021 -0.00009 1.94384 A3 1.94408 -0.00002 0.00000 -0.00008 -0.00008 1.94400 A4 1.87605 0.00000 -0.00004 0.00011 0.00007 1.87612 A5 1.87609 -0.00001 -0.00004 0.00009 0.00005 1.87614 A6 1.87612 -0.00001 -0.00005 0.00010 0.00006 1.87618 A7 1.93945 0.00001 0.00002 0.00003 0.00005 1.93950 A8 1.93960 0.00000 0.00001 -0.00001 0.00000 1.93960 A9 1.88395 -0.00001 -0.00003 -0.00004 -0.00008 1.88387 A10 1.94167 0.00001 0.00001 0.00000 0.00001 1.94168 A11 1.87800 0.00000 0.00001 0.00001 0.00002 1.87802 A12 1.87808 0.00000 -0.00003 0.00001 -0.00001 1.87806 A13 1.93926 0.00000 -0.00004 0.00011 0.00006 1.93932 A14 1.92569 0.00000 0.00000 0.00002 0.00002 1.92571 A15 1.93015 0.00000 0.00003 -0.00003 0.00000 1.93015 A16 1.89242 0.00000 0.00000 -0.00003 -0.00003 1.89239 A17 1.88517 0.00000 0.00001 -0.00005 -0.00004 1.88514 A18 1.88971 0.00000 0.00000 -0.00002 -0.00002 1.88969 A19 1.93931 0.00000 0.00004 -0.00010 -0.00006 1.93925 A20 1.93016 0.00000 -0.00003 0.00005 0.00002 1.93018 A21 1.92564 0.00000 0.00001 -0.00003 -0.00002 1.92562 A22 1.88522 0.00000 -0.00001 0.00005 0.00003 1.88525 A23 1.89226 0.00000 0.00000 0.00002 0.00002 1.89229 A24 1.88981 0.00000 0.00000 0.00001 0.00001 1.88982 A25 3.14228 -0.00002 -0.00064 0.00106 0.00042 3.14270 A26 3.14029 0.00000 0.00021 -0.00054 -0.00032 3.13997 A27 3.14826 -0.00003 -0.00012 -0.00008 -0.00020 3.14806 A28 3.12500 -0.00009 -0.00121 -0.00148 -0.00269 3.12231 D1 0.26238 -0.00001 0.00038 -0.00160 -0.00122 0.26116 D2 -1.90503 0.00001 0.00078 -0.00109 -0.00031 -1.90534 D3 2.32017 0.00000 0.00062 -0.00139 -0.00076 2.31941 D4 2.35535 -0.00002 0.00009 -0.00179 -0.00170 2.35365 D5 0.18794 0.00000 0.00049 -0.00128 -0.00079 0.18715 D6 -1.87004 0.00000 0.00033 -0.00158 -0.00125 -1.87129 D7 -1.83239 -0.00001 0.00015 -0.00140 -0.00125 -1.83364 D8 2.28339 0.00001 0.00056 -0.00089 -0.00034 2.28305 D9 0.22540 0.00000 0.00039 -0.00119 -0.00079 0.22461 D10 0.99865 -0.00001 -0.00005 0.00005 -0.00001 0.99864 D11 3.09819 -0.00001 -0.00008 0.00009 0.00002 3.09820 D12 -1.09475 -0.00001 -0.00006 0.00006 0.00000 -1.09475 D13 -3.11345 0.00001 -0.00001 0.00006 0.00004 -3.11341 D14 -1.01391 0.00000 -0.00004 0.00010 0.00007 -1.01385 D15 1.07633 0.00000 -0.00002 0.00007 0.00005 1.07638 D16 -1.06033 0.00001 -0.00003 0.00008 0.00005 -1.06029 D17 1.03921 0.00000 -0.00006 0.00012 0.00007 1.03927 D18 3.12945 0.00000 -0.00004 0.00009 0.00005 3.12951 D19 -0.99919 0.00001 0.00014 -0.00014 0.00000 -0.99919 D20 1.09431 0.00001 0.00012 -0.00011 0.00001 1.09432 D21 -3.09853 0.00001 0.00011 -0.00008 0.00002 -3.09851 D22 3.11300 0.00000 0.00009 -0.00017 -0.00008 3.11292 D23 -1.07669 -0.00001 0.00008 -0.00014 -0.00007 -1.07676 D24 1.01366 -0.00001 0.00006 -0.00012 -0.00005 1.01360 D25 1.05992 0.00000 0.00009 -0.00019 -0.00010 1.05982 D26 -3.12977 -0.00001 0.00007 -0.00016 -0.00009 -3.12985 D27 -1.03942 -0.00001 0.00006 -0.00013 -0.00007 -1.03950 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004399 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-1.405255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000054 0.001910 0.000093 2 6 0 -1.448914 -0.000844 -0.191871 3 6 0 -2.647987 -0.002262 -0.355637 4 6 0 -4.107281 -0.004173 -0.532007 5 6 0 -4.739638 1.275333 0.053052 6 1 0 -4.309298 2.172209 -0.403636 7 1 0 -5.821460 1.281119 -0.124449 8 1 0 -4.568570 1.330169 1.133957 9 6 0 -4.739829 -1.270894 0.080472 10 1 0 -4.309874 -2.177362 -0.357246 11 1 0 -4.568456 -1.302730 1.162237 12 1 0 -5.821668 -1.280183 -0.096691 13 1 0 -4.318156 -0.015741 -1.612168 14 1 0 0.304943 0.758916 0.733301 15 1 0 0.357215 -0.970310 0.361768 16 1 0 0.527224 0.219244 -0.937151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461524 0.000000 3 C 2.671725 1.210206 0.000000 4 C 4.141555 2.680041 1.469914 0.000000 5 C 4.907960 3.538005 2.484809 1.542500 0.000000 6 H 4.841774 3.598444 2.736892 2.189504 1.094597 7 H 5.961599 4.557097 3.430954 2.180938 1.096303 8 H 4.890937 3.641658 2.771804 2.183733 1.095730 9 C 4.908356 3.537982 2.485039 1.542669 2.546375 10 H 4.842672 3.598566 2.737322 2.189597 3.503448 11 H 4.891110 3.641436 2.771887 2.183895 2.811762 12 H 5.961906 4.557055 3.431091 2.181015 2.779187 13 H 4.609307 3.201565 2.090099 1.100613 2.148832 14 H 1.097121 2.123485 3.238051 4.653066 5.116367 15 H 1.097115 2.123318 3.237750 4.654457 5.578183 16 H 1.097125 2.123441 3.235613 4.657542 5.462203 6 7 8 9 10 6 H 0.000000 7 H 1.777251 0.000000 8 H 1.772130 1.776436 0.000000 9 C 3.503523 2.779333 2.811527 0.000000 10 H 4.349818 3.781558 3.820128 1.094597 0.000000 11 H 3.820251 3.146722 2.633050 1.095718 1.772195 12 H 3.781599 2.561453 3.146217 1.096289 1.777172 13 H 2.499550 2.480942 3.068449 2.149010 2.499500 14 H 4.957947 6.208159 4.923208 5.476864 5.577415 15 H 5.677817 6.594040 5.491068 5.113642 4.873979 16 H 5.243153 6.487978 5.611663 5.567577 5.429322 11 12 13 14 15 11 H 0.000000 12 H 1.776500 0.000000 13 H 3.068601 2.481135 0.000000 14 H 5.308897 6.510159 5.241599 0.000000 15 H 5.001348 6.203612 5.163983 1.769461 0.000000 16 H 5.717499 6.577469 4.897814 1.769481 1.769501 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 -3.013651 -0.000077 0.126483 2 6 0 -1.564788 0.000489 -0.065478 3 6 0 -0.365712 0.000043 -0.229233 4 6 0 1.093584 -0.000068 -0.405591 5 6 0 1.725822 -1.273269 0.193190 6 1 0 1.295410 -2.174962 -0.253842 7 1 0 2.807646 -1.281056 0.015777 8 1 0 1.554735 -1.316473 1.274619 9 6 0 1.726234 1.273105 0.193252 10 1 0 1.296365 2.174856 -0.254186 11 1 0 1.554849 1.316577 1.274610 12 1 0 2.808077 1.280397 0.016015 13 1 0 1.304476 -0.000124 -1.485811 14 1 0 -3.318723 -0.749135 0.867777 15 1 0 -3.370839 0.976004 0.477687 16 1 0 -3.540935 -0.227422 -0.808380 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4514714 1.6969619 1.4707340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1674369613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200944/Gau-22290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000034 0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.606751750 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0102 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 -0.000040162 -0.000035312 -0.000015061 2 6 0.000005785 0.000055719 -0.000005977 3 6 0.000028330 -0.000036617 0.000043399 4 6 0.000002330 -0.000041739 -0.000021819 5 6 -0.000017167 0.000031118 0.000033608 6 1 -0.000002867 -0.000002341 -0.000003418 7 1 0.000003779 0.000001122 -0.000002533 8 1 -0.000000908 0.000000384 -0.000000505 9 6 0.000024176 0.000027368 -0.000028962 10 1 0.000002694 -0.000002012 0.000005679 11 1 0.000002941 0.000002546 -0.000002587 12 1 -0.000004855 0.000001454 0.000002565 13 1 -0.000008619 -0.000006345 0.000000373 14 1 -0.000006084 -0.000012005 -0.000020606 15 1 0.000013020 0.000020916 -0.000002427 16 1 -0.000002394 -0.000004257 0.000018270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055719 RMS 0.000019850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045133 RMS 0.000013680 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.21D-08 DEPred=-1.41D-07 R= 5.13D-01 Trust test= 5.13D-01 RLast= 4.16D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 1 -1 1 0 Eigenvalues --- 0.00154 0.00230 0.00231 0.02683 0.03615 Eigenvalues --- 0.03719 0.03735 0.04273 0.04976 0.05370 Eigenvalues --- 0.05455 0.05514 0.05527 0.06136 0.07761 Eigenvalues --- 0.11232 0.13440 0.15915 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16047 0.16160 0.16877 Eigenvalues --- 0.17443 0.17699 0.27335 0.28323 0.31452 Eigenvalues --- 0.31541 0.32793 0.33617 0.33665 0.34004 Eigenvalues --- 0.34078 0.34147 0.34413 0.34471 0.35742 Eigenvalues --- 0.36104 0.99927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07255315D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.52246 0.26025 0.20537 0.00368 0.00825 Iteration 1 RMS(Cart)= 0.00039203 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76188 -0.00004 -0.00011 0.00004 -0.00007 2.76181 R2 2.07326 -0.00002 -0.00002 -0.00003 -0.00005 2.07321 R3 2.07325 -0.00001 0.00001 -0.00004 -0.00004 2.07321 R4 2.07327 -0.00002 -0.00001 -0.00004 -0.00005 2.07322 R5 2.28696 -0.00003 -0.00003 0.00002 -0.00002 2.28694 R6 2.77773 0.00000 0.00001 0.00000 0.00000 2.77774 R7 2.91490 0.00004 0.00016 -0.00007 0.00010 2.91500 R8 2.91522 -0.00004 -0.00017 0.00007 -0.00010 2.91513 R9 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R10 2.06849 0.00000 -0.00001 0.00001 0.00000 2.06849 R11 2.07171 0.00000 -0.00001 0.00001 -0.00001 2.07171 R12 2.07063 0.00000 0.00000 -0.00001 -0.00001 2.07062 R13 2.06849 0.00000 0.00001 -0.00001 0.00000 2.06849 R14 2.07061 0.00000 -0.00001 0.00001 0.00000 2.07061 R15 2.07169 0.00000 0.00002 -0.00001 0.00001 2.07169 A1 1.94407 -0.00001 0.00001 -0.00004 -0.00003 1.94404 A2 1.94384 0.00003 0.00010 0.00004 0.00014 1.94398 A3 1.94400 0.00001 0.00004 -0.00002 0.00002 1.94403 A4 1.87612 -0.00001 -0.00006 0.00001 -0.00004 1.87608 A5 1.87614 -0.00001 -0.00006 -0.00002 -0.00007 1.87607 A6 1.87618 -0.00001 -0.00005 0.00003 -0.00003 1.87615 A7 1.93950 0.00000 -0.00002 0.00004 0.00002 1.93952 A8 1.93960 -0.00001 0.00000 -0.00004 -0.00004 1.93956 A9 1.88387 0.00001 0.00002 0.00000 0.00002 1.88389 A10 1.94168 0.00000 0.00000 0.00000 0.00000 1.94168 A11 1.87802 0.00000 -0.00001 0.00004 0.00003 1.87805 A12 1.87806 0.00000 0.00000 -0.00003 -0.00003 1.87803 A13 1.93932 0.00000 -0.00005 0.00003 -0.00003 1.93930 A14 1.92571 0.00000 -0.00002 -0.00001 -0.00002 1.92569 A15 1.93015 0.00000 0.00001 0.00001 0.00002 1.93017 A16 1.89239 0.00000 0.00001 -0.00004 -0.00002 1.89237 A17 1.88514 0.00000 0.00003 0.00000 0.00003 1.88517 A18 1.88969 0.00000 0.00002 0.00001 0.00002 1.88971 A19 1.93925 0.00001 0.00005 -0.00002 0.00003 1.93928 A20 1.93018 -0.00001 -0.00002 -0.00001 -0.00003 1.93015 A21 1.92562 0.00000 0.00002 0.00000 0.00002 1.92565 A22 1.88525 0.00000 -0.00003 0.00000 -0.00003 1.88522 A23 1.89229 0.00000 -0.00001 0.00003 0.00002 1.89231 A24 1.88982 0.00000 -0.00001 0.00000 -0.00002 1.88980 A25 3.14270 -0.00005 -0.00047 -0.00014 -0.00061 3.14209 A26 3.13997 0.00002 0.00029 0.00007 0.00036 3.14034 A27 3.14806 0.00001 0.00004 0.00002 0.00006 3.14812 A28 3.12231 0.00003 0.00074 0.00002 0.00076 3.12308 D1 0.26116 0.00000 0.00076 -0.00112 -0.00036 0.26080 D2 -1.90534 -0.00001 0.00050 -0.00113 -0.00062 -1.90596 D3 2.31941 0.00000 0.00062 -0.00105 -0.00043 2.31898 D4 2.35365 0.00000 0.00087 -0.00111 -0.00024 2.35340 D5 0.18715 -0.00001 0.00061 -0.00112 -0.00051 0.18665 D6 -1.87129 0.00000 0.00073 -0.00104 -0.00031 -1.87160 D7 -1.83364 0.00000 0.00070 -0.00110 -0.00041 -1.83405 D8 2.28305 -0.00001 0.00044 -0.00111 -0.00067 2.28238 D9 0.22461 0.00000 0.00056 -0.00104 -0.00047 0.22413 D10 0.99864 0.00001 -0.00002 0.00005 0.00003 0.99868 D11 3.09820 0.00000 -0.00004 0.00002 -0.00003 3.09818 D12 -1.09475 0.00001 -0.00003 0.00003 0.00000 -1.09475 D13 -3.11341 0.00000 -0.00002 0.00002 0.00000 -3.11341 D14 -1.01385 -0.00001 -0.00005 -0.00001 -0.00006 -1.01391 D15 1.07638 0.00000 -0.00003 0.00000 -0.00003 1.07635 D16 -1.06029 0.00000 -0.00003 0.00001 -0.00002 -1.06031 D17 1.03927 -0.00001 -0.00006 -0.00003 -0.00008 1.03919 D18 3.12951 0.00000 -0.00004 -0.00002 -0.00005 3.12945 D19 -0.99919 0.00000 0.00006 0.00008 0.00015 -0.99904 D20 1.09432 0.00000 0.00005 0.00006 0.00011 1.09443 D21 -3.09851 0.00000 0.00003 0.00005 0.00008 -3.09843 D22 3.11292 0.00000 0.00008 0.00006 0.00014 3.11307 D23 -1.07676 0.00000 0.00007 0.00004 0.00010 -1.07665 D24 1.01360 0.00000 0.00005 0.00003 0.00008 1.01368 D25 1.05982 0.00000 0.00009 0.00003 0.00013 1.05995 D26 -3.12985 0.00000 0.00008 0.00001 0.00009 -3.12977 D27 -1.03950 0.00000 0.00006 0.00000 0.00006 -1.03943 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-4.725148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2102 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4699 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5425 -DE/DX = 0.0 ! ! R8 R(4,9) 1.5427 -DE/DX = 0.0 ! ! R9 R(4,13) 1.1006 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.387 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.3738 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.3832 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.4939 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.495 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.4972 -DE/DX = 0.0 ! ! A7 A(3,4,5) 111.1251 -DE/DX = 0.0 ! ! A8 A(3,4,9) 111.131 -DE/DX = 0.0 ! ! A9 A(3,4,13) 107.9378 -DE/DX = 0.0 ! ! A10 A(5,4,9) 111.25 -DE/DX = 0.0 ! ! A11 A(5,4,13) 107.6028 -DE/DX = 0.0 ! ! A12 A(9,4,13) 107.6051 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.1151 -DE/DX = 0.0 ! ! A14 A(4,5,7) 110.335 -DE/DX = 0.0 ! ! A15 A(4,5,8) 110.5895 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.426 -DE/DX = 0.0 ! ! A17 A(6,5,8) 108.0105 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.2711 -DE/DX = 0.0 ! ! A19 A(4,9,10) 111.1106 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.5911 -DE/DX = 0.0 ! ! A21 A(4,9,12) 110.3301 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.0171 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.42 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.2787 -DE/DX = 0.0 ! ! A25 L(1,2,3,10,-1) 180.0635 -DE/DX = 0.0 ! ! A26 L(2,3,4,10,-1) 179.9072 -DE/DX = 0.0 ! ! A27 L(1,2,3,10,-2) 180.3703 -DE/DX = 0.0 ! ! A28 L(2,3,4,10,-2) 178.8954 -DE/DX = 0.0 ! ! D1 D(14,1,4,5) 14.9632 -DE/DX = 0.0 ! ! D2 D(14,1,4,9) -109.1677 -DE/DX = 0.0 ! ! D3 D(14,1,4,13) 132.8924 -DE/DX = 0.0 ! ! D4 D(15,1,4,5) 134.854 -DE/DX = 0.0 ! ! D5 D(15,1,4,9) 10.7231 -DE/DX = 0.0 ! ! D6 D(15,1,4,13) -107.2169 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -105.0601 -DE/DX = 0.0 ! ! D8 D(16,1,4,9) 130.809 -DE/DX = 0.0 ! ! D9 D(16,1,4,13) 12.8691 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 57.218 -DE/DX = 0.0 ! ! D11 D(3,4,5,7) 177.5139 -DE/DX = 0.0 ! ! D12 D(3,4,5,8) -62.7246 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -178.3852 -DE/DX = 0.0 ! ! D14 D(9,4,5,7) -58.0893 -DE/DX = 0.0 ! ! D15 D(9,4,5,8) 61.6722 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -60.75 -DE/DX = 0.0 ! ! D17 D(13,4,5,7) 59.546 -DE/DX = 0.0 ! ! D18 D(13,4,5,8) 179.3074 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -57.2492 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 62.6998 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -177.5314 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 178.3573 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) -61.6936 -DE/DX = 0.0 ! ! D24 D(5,4,9,12) 58.0752 -DE/DX = 0.0 ! ! D25 D(13,4,9,10) 60.7235 -DE/DX = 0.0 ! ! D26 D(13,4,9,11) -179.3274 -DE/DX = 0.0 ! ! D27 D(13,4,9,12) -59.5587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000054 0.001910 0.000093 2 6 0 -1.448914 -0.000844 -0.191871 3 6 0 -2.647987 -0.002262 -0.355637 4 6 0 -4.107281 -0.004173 -0.532007 5 6 0 -4.739638 1.275333 0.053052 6 1 0 -4.309298 2.172209 -0.403636 7 1 0 -5.821460 1.281119 -0.124449 8 1 0 -4.568570 1.330169 1.133957 9 6 0 -4.739829 -1.270894 0.080472 10 1 0 -4.309874 -2.177362 -0.357246 11 1 0 -4.568456 -1.302730 1.162237 12 1 0 -5.821668 -1.280183 -0.096691 13 1 0 -4.318156 -0.015741 -1.612168 14 1 0 0.304943 0.758916 0.733301 15 1 0 0.357215 -0.970310 0.361768 16 1 0 0.527224 0.219244 -0.937151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461524 0.000000 3 C 2.671725 1.210206 0.000000 4 C 4.141555 2.680041 1.469914 0.000000 5 C 4.907960 3.538005 2.484809 1.542500 0.000000 6 H 4.841774 3.598444 2.736892 2.189504 1.094597 7 H 5.961599 4.557097 3.430954 2.180938 1.096303 8 H 4.890937 3.641658 2.771804 2.183733 1.095730 9 C 4.908356 3.537982 2.485039 1.542669 2.546375 10 H 4.842672 3.598566 2.737322 2.189597 3.503448 11 H 4.891110 3.641436 2.771887 2.183895 2.811762 12 H 5.961906 4.557055 3.431091 2.181015 2.779187 13 H 4.609307 3.201565 2.090099 1.100613 2.148832 14 H 1.097121 2.123485 3.238051 4.653066 5.116367 15 H 1.097115 2.123318 3.237750 4.654457 5.578183 16 H 1.097125 2.123441 3.235613 4.657542 5.462203 6 7 8 9 10 6 H 0.000000 7 H 1.777251 0.000000 8 H 1.772130 1.776436 0.000000 9 C 3.503523 2.779333 2.811527 0.000000 10 H 4.349818 3.781558 3.820128 1.094597 0.000000 11 H 3.820251 3.146722 2.633050 1.095718 1.772195 12 H 3.781599 2.561453 3.146217 1.096289 1.777172 13 H 2.499550 2.480942 3.068449 2.149010 2.499500 14 H 4.957947 6.208159 4.923208 5.476864 5.577415 15 H 5.677817 6.594040 5.491068 5.113642 4.873979 16 H 5.243153 6.487978 5.611663 5.567577 5.429322 11 12 13 14 15 11 H 0.000000 12 H 1.776500 0.000000 13 H 3.068601 2.481135 0.000000 14 H 5.308897 6.510159 5.241599 0.000000 15 H 5.001348 6.203612 5.163983 1.769461 0.000000 16 H 5.717499 6.577469 4.897814 1.769481 1.769501 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 -3.013651 -0.000077 0.126483 2 6 0 -1.564788 0.000489 -0.065478 3 6 0 -0.365712 0.000043 -0.229233 4 6 0 1.093584 -0.000068 -0.405591 5 6 0 1.725822 -1.273269 0.193190 6 1 0 1.295410 -2.174962 -0.253842 7 1 0 2.807646 -1.281056 0.015777 8 1 0 1.554735 -1.316473 1.274619 9 6 0 1.726234 1.273105 0.193252 10 1 0 1.296365 2.174856 -0.254186 11 1 0 1.554849 1.316577 1.274610 12 1 0 2.808077 1.280397 0.016015 13 1 0 1.304476 -0.000124 -1.485811 14 1 0 -3.318723 -0.749135 0.867777 15 1 0 -3.370839 0.976004 0.477687 16 1 0 -3.540935 -0.227422 -0.808380 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4514714 1.6969619 1.4707340 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20735 -10.19908 -10.17561 -10.17560 -10.16906 Alpha occ. eigenvalues -- -10.16300 -0.80540 -0.75860 -0.68286 -0.68209 Alpha occ. eigenvalues -- -0.59919 -0.48568 -0.44989 -0.43806 -0.42182 Alpha occ. eigenvalues -- -0.41988 -0.40635 -0.38330 -0.36216 -0.34513 Alpha occ. eigenvalues -- -0.34434 -0.23993 -0.23970 Alpha virt. eigenvalues -- 0.06331 0.06758 0.10518 0.11664 0.14550 Alpha virt. eigenvalues -- 0.15486 0.16170 0.17360 0.18437 0.18794 Alpha virt. eigenvalues -- 0.19466 0.20880 0.21998 0.24768 0.27317 Alpha virt. eigenvalues -- 0.28126 0.40845 0.47938 0.50686 0.52981 Alpha virt. eigenvalues -- 0.53021 0.54359 0.59971 0.61509 0.63507 Alpha virt. eigenvalues -- 0.66628 0.66891 0.73410 0.74283 0.77146 Alpha virt. eigenvalues -- 0.77748 0.82712 0.83187 0.84536 0.87706 Alpha virt. eigenvalues -- 0.88906 0.89633 0.89759 0.91571 0.92105 Alpha virt. eigenvalues -- 0.95170 0.96568 0.97819 0.99093 1.01968 Alpha virt. eigenvalues -- 1.12473 1.30773 1.33932 1.39741 1.39996 Alpha virt. eigenvalues -- 1.49397 1.56255 1.57927 1.59830 1.63207 Alpha virt. eigenvalues -- 1.64235 1.76986 1.77636 1.81257 1.85722 Alpha virt. eigenvalues -- 1.90290 1.92898 1.99989 2.00463 2.04361 Alpha virt. eigenvalues -- 2.09069 2.09634 2.11294 2.24518 2.25386 Alpha virt. eigenvalues -- 2.25462 2.28267 2.31532 2.41048 2.43289 Alpha virt. eigenvalues -- 2.51878 2.63397 2.78735 2.89792 2.94830 Alpha virt. eigenvalues -- 3.51275 4.11316 4.17240 4.28297 4.33622 Alpha virt. eigenvalues -- 4.57849 4.83592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204180 0.399536 -0.111479 0.002777 -0.000011 -0.000016 2 C 0.399536 5.142953 0.653142 -0.106712 -0.000792 0.000316 3 C -0.111479 0.653142 5.109961 0.385706 -0.043441 -0.001490 4 C 0.002777 -0.106712 0.385706 5.001853 0.361023 -0.027790 5 C -0.000011 -0.000792 -0.043441 0.361023 5.115711 0.371201 6 H -0.000016 0.000316 -0.001490 -0.027790 0.371201 0.562208 7 H 0.000001 0.000152 0.005673 -0.030600 0.360071 -0.029047 8 H -0.000035 -0.001297 -0.005499 -0.027719 0.372049 -0.029587 9 C -0.000011 -0.000780 -0.043381 0.360971 -0.051621 0.005011 10 H -0.000016 0.000314 -0.001513 -0.027764 0.005010 -0.000177 11 H -0.000034 -0.001293 -0.005469 -0.027739 -0.005624 -0.000041 12 H 0.000001 0.000151 0.005664 -0.030588 -0.003455 -0.000070 13 H -0.000075 -0.003706 -0.045993 0.380811 -0.046915 -0.003331 14 H 0.359285 -0.024607 0.002075 0.000025 0.000019 -0.000001 15 H 0.359522 -0.024507 0.001771 0.000000 -0.000003 0.000001 16 H 0.359862 -0.024003 0.000775 -0.000081 -0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000001 -0.000035 -0.000011 -0.000016 -0.000034 0.000001 2 C 0.000152 -0.001297 -0.000780 0.000314 -0.001293 0.000151 3 C 0.005673 -0.005499 -0.043381 -0.001513 -0.005469 0.005664 4 C -0.030600 -0.027719 0.360971 -0.027764 -0.027739 -0.030588 5 C 0.360071 0.372049 -0.051621 0.005010 -0.005624 -0.003455 6 H -0.029047 -0.029587 0.005011 -0.000177 -0.000041 -0.000070 7 H 0.585365 -0.029655 -0.003441 -0.000070 -0.000113 0.003586 8 H -0.029655 0.566201 -0.005628 -0.000041 0.005099 -0.000112 9 C -0.003441 -0.005628 5.115625 0.371209 0.372047 0.360071 10 H -0.000070 -0.000041 0.371209 0.562272 -0.029583 -0.029074 11 H -0.000113 0.005099 0.372047 -0.029583 0.566103 -0.029634 12 H 0.003586 -0.000112 0.360071 -0.029074 -0.029634 0.585359 13 H -0.002849 0.005609 -0.046878 -0.003334 0.005607 -0.002832 14 H 0.000000 -0.000006 -0.000001 0.000001 -0.000002 0.000000 15 H 0.000000 0.000000 0.000019 -0.000004 -0.000002 0.000000 16 H 0.000000 0.000001 -0.000004 -0.000001 0.000001 0.000000 13 14 15 16 1 C -0.000075 0.359285 0.359522 0.359862 2 C -0.003706 -0.024607 -0.024507 -0.024003 3 C -0.045993 0.002075 0.001771 0.000775 4 C 0.380811 0.000025 0.000000 -0.000081 5 C -0.046915 0.000019 -0.000003 -0.000002 6 H -0.003331 -0.000001 0.000001 -0.000002 7 H -0.002849 0.000000 0.000000 0.000000 8 H 0.005609 -0.000006 0.000000 0.000001 9 C -0.046878 -0.000001 0.000019 -0.000004 10 H -0.003334 0.000001 -0.000004 -0.000001 11 H 0.005607 -0.000002 -0.000002 0.000001 12 H -0.002832 0.000000 0.000000 0.000000 13 H 0.610791 -0.000006 -0.000003 0.000027 14 H -0.000006 0.549959 -0.031249 -0.031315 15 H -0.000003 -0.031249 0.549845 -0.031253 16 H 0.000027 -0.031315 -0.031253 0.550042 Mulliken charges: 1 1 C -0.573488 2 C -0.008868 3 C 0.093498 4 C -0.214174 5 C -0.433221 6 H 0.152816 7 H 0.140927 8 H 0.150621 9 C -0.433208 10 H 0.152770 11 H 0.150679 12 H 0.140932 13 H 0.153079 14 H 0.175823 15 H 0.175864 16 H 0.175951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045850 2 C -0.008868 3 C 0.093498 4 C -0.061095 5 C 0.011143 9 C 0.011173 Electronic spatial extent (au): = 865.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1059 Y= -0.0005 Z= 0.0274 Tot= 0.1094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5155 YY= -38.3749 ZZ= -38.0864 XY= 0.0006 XZ= -0.8921 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8101 YY= -2.0493 ZZ= -1.7608 XY= 0.0006 XZ= -0.8921 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2453 YYY= 0.3668 ZZZ= 0.4560 XYY= -0.8901 XXY= -0.0062 XXZ= -0.1202 XZZ= 0.1507 YZZ= -0.3623 YYZ= -0.1001 XYZ= -0.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.8416 YYYY= -219.2064 ZZZZ= -78.1033 XXXY= 0.0637 XXXZ= -3.9493 YYYX= -1.2864 YYYZ= 0.0703 ZZZX= -0.2492 ZZZY= -0.2051 XXYY= -184.5649 XXZZ= -158.3800 YYZZ= -50.2562 XXYZ= 0.3377 YYXZ= -3.0569 ZZXY= 1.2512 N-N= 2.121674369613D+02 E-N=-9.663823627387D+02 KE= 2.322320562651D+02 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H10\SBLOCK\23-Jan-2018\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\4-methyl-2-pentyne\\0,1\ C,-0.0000536527,0.0019099883,0.0000931689\C,-1.4489136771,-0.000843879 9,-0.1918710363\C,-2.6479873074,-0.0022616354,-0.3556373085\C,-4.10728 07322,-0.00417288,-0.5320067991\C,-4.7396376962,1.2753334548,0.0530523 74\H,-4.3092976665,2.1722088633,-0.4036361129\H,-5.8214599356,1.281119 3718,-0.1244493934\H,-4.5685702415,1.3301685493,1.1339567302\C,-4.7398 288297,-1.2708938146,0.0804717278\H,-4.3098741785,-2.1773621074,-0.357 2461699\H,-4.5684557981,-1.3027298042,1.1622372074\H,-5.8216683612,-1. 2801829643,-0.0966911116\H,-4.318156499,-0.0157409013,-1.6121676224\H, 0.3049426124,0.7589163903,0.7333008587\H,0.3572146025,-0.970310016,0.3 617684473\H,0.5272243608,0.2192442052,-0.9371509603\\Version=EM64L-G09 RevD.01\State=1-A\HF=-234.6067518\RMSD=5.852e-09\RMSF=1.985e-05\Dipole =0.0416509,0.0003067,0.0107774\Quadrupole=2.832706,-1.5236215,-1.30908 46,0.0079843,0.6632427,0.0019573\PG=C01 [X(C6H10)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 2 minutes 1.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:28:31 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200944/Gau-22290.chk" ------------------ 4-methyl-2-pentyne ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000536527,0.0019099883,0.0000931689 C,0,-1.4489136771,-0.0008438799,-0.1918710363 C,0,-2.6479873074,-0.0022616354,-0.3556373085 C,0,-4.1072807322,-0.00417288,-0.5320067991 C,0,-4.7396376962,1.2753334548,0.053052374 H,0,-4.3092976665,2.1722088633,-0.4036361129 H,0,-5.8214599356,1.2811193718,-0.1244493934 H,0,-4.5685702415,1.3301685493,1.1339567302 C,0,-4.7398288297,-1.2708938146,0.0804717278 H,0,-4.3098741785,-2.1773621074,-0.3572461699 H,0,-4.5684557981,-1.3027298042,1.1622372074 H,0,-5.8216683612,-1.2801829643,-0.0966911116 H,0,-4.318156499,-0.0157409013,-1.6121676224 H,0,0.3049426124,0.7589163903,0.7333008587 H,0,0.3572146025,-0.970310016,0.3617684473 H,0,0.5272243608,0.2192442052,-0.9371509603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4615 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0971 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2102 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4699 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5425 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.5427 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0946 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.387 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.3738 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.3832 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.4939 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.495 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.4972 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 111.1251 calculate D2E/DX2 analytically ! ! A8 A(3,4,9) 111.131 calculate D2E/DX2 analytically ! ! A9 A(3,4,13) 107.9378 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 111.25 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 107.6028 calculate D2E/DX2 analytically ! ! A12 A(9,4,13) 107.6051 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.1151 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 110.335 calculate D2E/DX2 analytically ! ! A15 A(4,5,8) 110.5895 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 108.426 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 108.0105 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 108.2711 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.1106 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.5911 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 110.3301 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.0171 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.42 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.2787 calculate D2E/DX2 analytically ! ! A25 L(1,2,3,10,-1) 180.0635 calculate D2E/DX2 analytically ! ! A26 L(2,3,4,10,-1) 179.9072 calculate D2E/DX2 analytically ! ! A27 L(1,2,3,10,-2) 180.3703 calculate D2E/DX2 analytically ! ! A28 L(2,3,4,10,-2) 178.8954 calculate D2E/DX2 analytically ! ! D1 D(14,1,4,5) 14.9632 calculate D2E/DX2 analytically ! ! D2 D(14,1,4,9) -109.1677 calculate D2E/DX2 analytically ! ! D3 D(14,1,4,13) 132.8924 calculate D2E/DX2 analytically ! ! D4 D(15,1,4,5) 134.854 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,9) 10.7231 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,13) -107.2169 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -105.0601 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,9) 130.809 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,13) 12.8691 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 57.218 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,7) 177.5139 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,8) -62.7246 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -178.3852 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,7) -58.0893 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,8) 61.6722 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) -60.75 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,7) 59.546 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,8) 179.3074 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) -57.2492 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) 62.6998 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) -177.5314 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 178.3573 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) -61.6936 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,12) 58.0752 calculate D2E/DX2 analytically ! ! D25 D(13,4,9,10) 60.7235 calculate D2E/DX2 analytically ! ! D26 D(13,4,9,11) -179.3274 calculate D2E/DX2 analytically ! ! D27 D(13,4,9,12) -59.5587 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000054 0.001910 0.000093 2 6 0 -1.448914 -0.000844 -0.191871 3 6 0 -2.647987 -0.002262 -0.355637 4 6 0 -4.107281 -0.004173 -0.532007 5 6 0 -4.739638 1.275333 0.053052 6 1 0 -4.309298 2.172209 -0.403636 7 1 0 -5.821460 1.281119 -0.124449 8 1 0 -4.568570 1.330169 1.133957 9 6 0 -4.739829 -1.270894 0.080472 10 1 0 -4.309874 -2.177362 -0.357246 11 1 0 -4.568456 -1.302730 1.162237 12 1 0 -5.821668 -1.280183 -0.096691 13 1 0 -4.318156 -0.015741 -1.612168 14 1 0 0.304943 0.758916 0.733301 15 1 0 0.357215 -0.970310 0.361768 16 1 0 0.527224 0.219244 -0.937151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461524 0.000000 3 C 2.671725 1.210206 0.000000 4 C 4.141555 2.680041 1.469914 0.000000 5 C 4.907960 3.538005 2.484809 1.542500 0.000000 6 H 4.841774 3.598444 2.736892 2.189504 1.094597 7 H 5.961599 4.557097 3.430954 2.180938 1.096303 8 H 4.890937 3.641658 2.771804 2.183733 1.095730 9 C 4.908356 3.537982 2.485039 1.542669 2.546375 10 H 4.842672 3.598566 2.737322 2.189597 3.503448 11 H 4.891110 3.641436 2.771887 2.183895 2.811762 12 H 5.961906 4.557055 3.431091 2.181015 2.779187 13 H 4.609307 3.201565 2.090099 1.100613 2.148832 14 H 1.097121 2.123485 3.238051 4.653066 5.116367 15 H 1.097115 2.123318 3.237750 4.654457 5.578183 16 H 1.097125 2.123441 3.235613 4.657542 5.462203 6 7 8 9 10 6 H 0.000000 7 H 1.777251 0.000000 8 H 1.772130 1.776436 0.000000 9 C 3.503523 2.779333 2.811527 0.000000 10 H 4.349818 3.781558 3.820128 1.094597 0.000000 11 H 3.820251 3.146722 2.633050 1.095718 1.772195 12 H 3.781599 2.561453 3.146217 1.096289 1.777172 13 H 2.499550 2.480942 3.068449 2.149010 2.499500 14 H 4.957947 6.208159 4.923208 5.476864 5.577415 15 H 5.677817 6.594040 5.491068 5.113642 4.873979 16 H 5.243153 6.487978 5.611663 5.567577 5.429322 11 12 13 14 15 11 H 0.000000 12 H 1.776500 0.000000 13 H 3.068601 2.481135 0.000000 14 H 5.308897 6.510159 5.241599 0.000000 15 H 5.001348 6.203612 5.163983 1.769461 0.000000 16 H 5.717499 6.577469 4.897814 1.769481 1.769501 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 -3.013651 -0.000077 0.126483 2 6 0 -1.564788 0.000489 -0.065478 3 6 0 -0.365712 0.000043 -0.229233 4 6 0 1.093584 -0.000068 -0.405591 5 6 0 1.725822 -1.273269 0.193190 6 1 0 1.295410 -2.174962 -0.253842 7 1 0 2.807646 -1.281056 0.015777 8 1 0 1.554735 -1.316473 1.274619 9 6 0 1.726234 1.273105 0.193252 10 1 0 1.296365 2.174856 -0.254186 11 1 0 1.554849 1.316577 1.274610 12 1 0 2.808077 1.280397 0.016015 13 1 0 1.304476 -0.000124 -1.485811 14 1 0 -3.318723 -0.749135 0.867777 15 1 0 -3.370839 0.976004 0.477687 16 1 0 -3.540935 -0.227422 -0.808380 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4514714 1.6969619 1.4707340 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1674369613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200944/Gau-22290.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.606751750 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.21444316D+02 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.89D+01 5.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D+01 1.28D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.90D-01 9.15D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-04 3.74D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D-07 1.30D-04. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.38D-10 3.38D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.78D-13 9.38D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 62.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20735 -10.19908 -10.17561 -10.17560 -10.16906 Alpha occ. eigenvalues -- -10.16300 -0.80540 -0.75860 -0.68286 -0.68209 Alpha occ. eigenvalues -- -0.59919 -0.48568 -0.44989 -0.43806 -0.42182 Alpha occ. eigenvalues -- -0.41988 -0.40635 -0.38330 -0.36216 -0.34513 Alpha occ. eigenvalues -- -0.34434 -0.23993 -0.23970 Alpha virt. eigenvalues -- 0.06331 0.06758 0.10518 0.11664 0.14550 Alpha virt. eigenvalues -- 0.15486 0.16170 0.17360 0.18437 0.18794 Alpha virt. eigenvalues -- 0.19466 0.20880 0.21998 0.24768 0.27317 Alpha virt. eigenvalues -- 0.28126 0.40845 0.47938 0.50686 0.52981 Alpha virt. eigenvalues -- 0.53021 0.54359 0.59971 0.61509 0.63507 Alpha virt. eigenvalues -- 0.66628 0.66891 0.73410 0.74283 0.77146 Alpha virt. eigenvalues -- 0.77748 0.82712 0.83187 0.84536 0.87706 Alpha virt. eigenvalues -- 0.88906 0.89633 0.89759 0.91571 0.92105 Alpha virt. eigenvalues -- 0.95170 0.96568 0.97819 0.99093 1.01968 Alpha virt. eigenvalues -- 1.12473 1.30773 1.33932 1.39741 1.39996 Alpha virt. eigenvalues -- 1.49397 1.56255 1.57927 1.59830 1.63207 Alpha virt. eigenvalues -- 1.64235 1.76986 1.77636 1.81257 1.85722 Alpha virt. eigenvalues -- 1.90290 1.92898 1.99989 2.00463 2.04361 Alpha virt. eigenvalues -- 2.09069 2.09634 2.11294 2.24518 2.25386 Alpha virt. eigenvalues -- 2.25462 2.28267 2.31532 2.41048 2.43289 Alpha virt. eigenvalues -- 2.51878 2.63397 2.78735 2.89792 2.94830 Alpha virt. eigenvalues -- 3.51275 4.11316 4.17240 4.28297 4.33622 Alpha virt. eigenvalues -- 4.57849 4.83592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204180 0.399536 -0.111479 0.002777 -0.000011 -0.000016 2 C 0.399536 5.142953 0.653142 -0.106711 -0.000792 0.000316 3 C -0.111479 0.653142 5.109961 0.385706 -0.043441 -0.001490 4 C 0.002777 -0.106711 0.385706 5.001853 0.361023 -0.027790 5 C -0.000011 -0.000792 -0.043441 0.361023 5.115712 0.371201 6 H -0.000016 0.000316 -0.001490 -0.027790 0.371201 0.562208 7 H 0.000001 0.000152 0.005673 -0.030600 0.360071 -0.029047 8 H -0.000035 -0.001297 -0.005499 -0.027719 0.372049 -0.029587 9 C -0.000011 -0.000780 -0.043381 0.360971 -0.051621 0.005011 10 H -0.000016 0.000314 -0.001513 -0.027764 0.005010 -0.000177 11 H -0.000034 -0.001293 -0.005469 -0.027739 -0.005624 -0.000041 12 H 0.000001 0.000151 0.005664 -0.030588 -0.003455 -0.000070 13 H -0.000075 -0.003706 -0.045993 0.380811 -0.046915 -0.003331 14 H 0.359285 -0.024607 0.002075 0.000025 0.000019 -0.000001 15 H 0.359522 -0.024507 0.001771 0.000000 -0.000003 0.000001 16 H 0.359862 -0.024003 0.000775 -0.000081 -0.000002 -0.000002 7 8 9 10 11 12 1 C 0.000001 -0.000035 -0.000011 -0.000016 -0.000034 0.000001 2 C 0.000152 -0.001297 -0.000780 0.000314 -0.001293 0.000151 3 C 0.005673 -0.005499 -0.043381 -0.001513 -0.005469 0.005664 4 C -0.030600 -0.027719 0.360971 -0.027764 -0.027739 -0.030588 5 C 0.360071 0.372049 -0.051621 0.005010 -0.005624 -0.003455 6 H -0.029047 -0.029587 0.005011 -0.000177 -0.000041 -0.000070 7 H 0.585365 -0.029655 -0.003441 -0.000070 -0.000113 0.003586 8 H -0.029655 0.566201 -0.005628 -0.000041 0.005099 -0.000112 9 C -0.003441 -0.005628 5.115625 0.371209 0.372047 0.360071 10 H -0.000070 -0.000041 0.371209 0.562272 -0.029583 -0.029074 11 H -0.000113 0.005099 0.372047 -0.029583 0.566103 -0.029634 12 H 0.003586 -0.000112 0.360071 -0.029074 -0.029634 0.585359 13 H -0.002849 0.005609 -0.046878 -0.003334 0.005607 -0.002832 14 H 0.000000 -0.000006 -0.000001 0.000001 -0.000002 0.000000 15 H 0.000000 0.000000 0.000019 -0.000004 -0.000002 0.000000 16 H 0.000000 0.000001 -0.000004 -0.000001 0.000001 0.000000 13 14 15 16 1 C -0.000075 0.359285 0.359522 0.359862 2 C -0.003706 -0.024607 -0.024507 -0.024003 3 C -0.045993 0.002075 0.001771 0.000775 4 C 0.380811 0.000025 0.000000 -0.000081 5 C -0.046915 0.000019 -0.000003 -0.000002 6 H -0.003331 -0.000001 0.000001 -0.000002 7 H -0.002849 0.000000 0.000000 0.000000 8 H 0.005609 -0.000006 0.000000 0.000001 9 C -0.046878 -0.000001 0.000019 -0.000004 10 H -0.003334 0.000001 -0.000004 -0.000001 11 H 0.005607 -0.000002 -0.000002 0.000001 12 H -0.002832 0.000000 0.000000 0.000000 13 H 0.610791 -0.000006 -0.000003 0.000027 14 H -0.000006 0.549959 -0.031249 -0.031315 15 H -0.000003 -0.031249 0.549845 -0.031253 16 H 0.000027 -0.031315 -0.031253 0.550042 Mulliken charges: 1 1 C -0.573488 2 C -0.008868 3 C 0.093497 4 C -0.214174 5 C -0.433221 6 H 0.152816 7 H 0.140927 8 H 0.150621 9 C -0.433208 10 H 0.152770 11 H 0.150679 12 H 0.140932 13 H 0.153079 14 H 0.175823 15 H 0.175864 16 H 0.175952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045850 2 C -0.008868 3 C 0.093497 4 C -0.061095 5 C 0.011143 9 C 0.011173 APT charges: 1 1 C 0.180799 2 C -0.105958 3 C -0.150931 4 C 0.256070 5 C 0.065780 6 H -0.018638 7 H -0.042121 8 H -0.015203 9 C 0.065776 10 H -0.018719 11 H -0.015177 12 H -0.042012 13 H -0.082166 14 H -0.025591 15 H -0.025822 16 H -0.026086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103300 2 C -0.105958 3 C -0.150931 4 C 0.173903 5 C -0.010182 9 C -0.010132 Electronic spatial extent (au): = 865.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1059 Y= -0.0005 Z= 0.0274 Tot= 0.1094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5155 YY= -38.3749 ZZ= -38.0864 XY= 0.0006 XZ= -0.8921 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8101 YY= -2.0493 ZZ= -1.7608 XY= 0.0006 XZ= -0.8921 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2453 YYY= 0.3668 ZZZ= 0.4560 XYY= -0.8901 XXY= -0.0062 XXZ= -0.1202 XZZ= 0.1507 YZZ= -0.3623 YYZ= -0.1001 XYZ= -0.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.8415 YYYY= -219.2064 ZZZZ= -78.1033 XXXY= 0.0637 XXXZ= -3.9493 YYYX= -1.2864 YYYZ= 0.0703 ZZZX= -0.2492 ZZZY= -0.2051 XXYY= -184.5649 XXZZ= -158.3800 YYZZ= -50.2562 XXYZ= 0.3377 YYXZ= -3.0569 ZZXY= 1.2512 N-N= 2.121674369613D+02 E-N=-9.663823652002D+02 KE= 2.322320570671D+02 Exact polarizability: 89.621 -0.004 51.222 -2.967 0.014 46.702 Approx polarizability: 123.492 -0.017 64.911 -7.628 0.014 65.457 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 --- -3.1547 -0.0007 -0.0004 0.0007 4.4833 6.7104 Low frequencies --- 12.1846 115.2325 142.7762 Diagonal vibrational polarizability: 1.1816011 5.5295177 5.5391706 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 -- 11.5844 115.2317 142.7739 Red. masses -- 1.0367 2.9421 2.6508 Frc consts -- 0.0001 0.0230 0.0318 IR Inten -- 0.0003 1.7052 3.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.21 0.00 0.08 0.00 0.17 2 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.12 3 6 0.00 -0.01 0.00 0.00 -0.20 0.00 0.02 0.00 -0.25 4 6 0.00 -0.01 0.00 0.00 -0.07 0.00 0.04 0.00 -0.07 5 6 0.00 0.01 0.03 0.20 0.01 -0.03 -0.09 0.00 0.07 6 1 0.00 -0.01 0.06 0.35 -0.05 -0.05 0.02 0.00 -0.03 7 1 0.00 0.00 0.04 0.20 0.19 -0.04 -0.05 0.00 0.33 8 1 0.00 0.04 0.04 0.22 -0.04 -0.03 -0.35 0.00 0.03 9 6 0.00 0.01 -0.03 -0.20 0.01 0.03 -0.09 0.00 0.07 10 1 0.00 -0.01 -0.06 -0.34 -0.05 0.05 0.02 0.00 -0.03 11 1 0.00 0.04 -0.04 -0.22 -0.04 0.03 -0.35 0.00 0.03 12 1 0.00 0.00 -0.03 -0.20 0.19 0.05 -0.04 0.00 0.33 13 1 0.00 -0.04 0.00 0.00 -0.02 0.00 0.24 0.00 -0.03 14 1 -0.06 -0.39 -0.41 -0.14 0.29 0.02 0.25 0.00 0.25 15 1 0.08 -0.16 0.54 0.19 0.29 -0.03 0.16 0.00 0.25 16 1 -0.02 0.56 -0.12 -0.05 0.29 0.01 -0.13 -0.01 0.29 4 5 6 A A A Frequencies -- 240.2736 267.7273 298.0783 Red. masses -- 1.0271 1.1984 3.4762 Frc consts -- 0.0349 0.0506 0.1820 IR Inten -- 0.0011 1.1799 4.6752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.09 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.11 0.00 0.42 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 5 6 -0.02 0.00 0.02 -0.01 -0.02 -0.03 0.11 -0.06 0.01 6 1 0.26 0.01 -0.26 0.24 0.01 -0.34 0.21 -0.11 0.02 7 1 0.04 0.17 0.39 0.05 0.15 0.29 0.11 0.06 -0.01 8 1 -0.38 -0.18 -0.04 -0.34 -0.25 -0.10 0.14 -0.07 0.01 9 6 0.02 0.00 -0.02 -0.01 0.02 -0.03 -0.11 -0.06 -0.01 10 1 -0.26 0.01 0.26 0.24 -0.01 -0.34 -0.22 -0.11 -0.01 11 1 0.38 -0.18 0.04 -0.34 0.25 -0.10 -0.14 -0.08 -0.01 12 1 -0.04 0.18 -0.39 0.04 -0.15 0.29 -0.11 0.07 0.00 13 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.12 0.00 14 1 0.00 0.00 0.00 -0.09 0.00 -0.07 0.34 -0.28 -0.05 15 1 0.00 0.00 0.00 -0.04 0.00 -0.07 -0.44 -0.28 0.06 16 1 0.00 0.00 0.00 0.11 0.00 -0.09 0.11 -0.28 -0.02 7 8 9 A A A Frequencies -- 310.5943 361.4598 512.4414 Red. masses -- 2.4072 2.6884 3.4557 Frc consts -- 0.1368 0.2069 0.5347 IR Inten -- 1.4045 0.2075 0.6054 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 -0.02 0.13 0.00 -0.02 2 6 0.12 0.00 0.22 -0.01 0.00 0.20 0.06 0.00 -0.12 3 6 0.07 0.00 -0.05 -0.05 0.00 -0.16 0.09 0.00 0.31 4 6 0.04 0.00 -0.05 -0.04 0.00 -0.15 -0.05 0.00 -0.17 5 6 -0.13 -0.06 -0.01 0.06 0.15 0.05 -0.09 0.13 -0.01 6 1 -0.40 0.01 0.12 0.22 -0.02 0.24 -0.02 0.03 0.13 7 1 -0.15 -0.35 -0.11 0.07 0.29 0.10 -0.06 0.11 0.18 8 1 -0.05 0.07 0.01 0.03 0.38 0.05 -0.28 0.37 -0.03 9 6 -0.13 0.06 -0.01 0.06 -0.15 0.05 -0.09 -0.13 -0.01 10 1 -0.40 0.00 0.12 0.22 0.02 0.24 -0.02 -0.03 0.13 11 1 -0.05 -0.07 0.01 0.03 -0.38 0.05 -0.27 -0.37 -0.03 12 1 -0.15 0.34 -0.11 0.07 -0.29 0.10 -0.06 -0.11 0.18 13 1 0.09 0.00 -0.04 0.03 0.00 -0.13 -0.30 0.00 -0.21 14 1 -0.09 0.00 -0.14 -0.21 0.00 -0.09 0.22 0.00 0.01 15 1 0.01 0.00 -0.15 -0.13 0.00 -0.10 0.17 0.00 0.02 16 1 0.33 0.00 -0.19 0.16 0.00 -0.14 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 536.9894 686.0439 885.4652 Red. masses -- 5.2003 2.7123 2.6479 Frc consts -- 0.8835 0.7521 1.2232 IR Inten -- 1.8317 0.0536 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.22 0.00 -0.03 -0.13 0.00 0.02 2 6 0.00 -0.16 0.00 0.06 0.00 0.01 0.03 0.00 0.00 3 6 0.00 0.53 0.00 -0.02 0.00 -0.09 0.07 0.00 0.00 4 6 0.00 -0.11 0.00 -0.20 0.00 0.18 0.18 0.00 0.12 5 6 0.13 -0.11 0.03 -0.06 0.08 -0.01 -0.04 0.19 -0.04 6 1 0.31 -0.20 0.03 0.08 0.07 -0.13 -0.27 0.42 -0.27 7 1 0.11 0.15 -0.05 -0.10 0.38 -0.26 -0.05 -0.02 -0.10 8 1 0.24 -0.15 0.05 0.20 -0.17 0.02 -0.06 -0.04 -0.05 9 6 -0.13 -0.11 -0.03 -0.06 -0.08 -0.01 -0.04 -0.19 -0.04 10 1 -0.31 -0.20 -0.03 0.08 -0.07 -0.13 -0.27 -0.42 -0.27 11 1 -0.24 -0.15 -0.05 0.20 0.17 0.02 -0.06 0.04 -0.05 12 1 -0.11 0.15 0.05 -0.10 -0.38 -0.26 -0.05 0.02 -0.10 13 1 0.00 -0.21 0.00 -0.11 0.00 0.19 0.31 0.00 0.15 14 1 -0.13 0.06 0.02 0.22 0.00 -0.03 -0.13 0.00 0.02 15 1 0.17 0.06 -0.02 0.22 0.00 -0.03 -0.13 0.00 0.02 16 1 -0.04 0.06 0.01 0.23 0.00 -0.03 -0.14 0.00 0.02 13 14 15 A A A Frequencies -- 942.6384 971.9584 1067.6917 Red. masses -- 1.1790 1.5273 1.4664 Frc consts -- 0.6172 0.8501 0.9849 IR Inten -- 1.1757 0.0013 2.0273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.13 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.09 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.06 0.00 0.02 4 6 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.00 -0.03 5 6 0.03 0.02 0.07 -0.12 0.05 -0.02 -0.04 -0.02 0.01 6 1 -0.15 0.28 -0.28 0.18 -0.07 -0.05 0.10 -0.08 0.00 7 1 -0.01 -0.12 -0.14 -0.15 0.48 -0.26 -0.05 0.17 -0.10 8 1 0.13 -0.43 0.07 0.18 -0.06 0.02 0.10 -0.06 0.03 9 6 -0.03 0.02 -0.07 0.12 0.05 0.02 -0.04 0.02 0.02 10 1 0.15 0.28 0.28 -0.18 -0.07 0.05 0.11 0.08 0.00 11 1 -0.13 -0.43 -0.07 -0.18 -0.06 -0.02 0.11 0.06 0.04 12 1 0.01 -0.12 0.14 0.15 0.48 0.26 -0.06 -0.18 -0.10 13 1 0.00 -0.36 0.00 0.00 -0.40 0.00 0.16 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.31 -0.16 -0.20 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 -0.01 -0.18 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.54 -0.08 -0.17 16 17 18 A A A Frequencies -- 1070.8962 1077.7195 1132.2732 Red. masses -- 1.3943 1.7734 2.2170 Frc consts -- 0.9421 1.2136 1.6746 IR Inten -- 1.6768 2.9588 2.2745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.06 -0.13 -0.03 -0.06 0.00 0.02 0.00 2 6 0.00 0.10 -0.04 0.11 0.02 0.04 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 0.13 0.00 0.01 0.00 -0.05 0.00 4 6 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.26 0.00 5 6 0.00 -0.01 0.01 -0.08 -0.04 0.02 -0.04 -0.11 0.07 6 1 0.02 -0.02 0.01 0.21 -0.18 0.03 0.26 -0.25 0.07 7 1 0.00 0.02 0.00 -0.10 0.34 -0.16 -0.06 0.26 -0.10 8 1 0.02 -0.01 0.01 0.19 -0.06 0.06 0.28 -0.18 0.12 9 6 0.00 -0.01 0.00 -0.07 0.04 0.02 0.04 -0.11 -0.07 10 1 -0.02 -0.03 -0.01 0.20 0.17 0.03 -0.26 -0.25 -0.07 11 1 -0.01 0.00 -0.01 0.18 0.06 0.05 -0.28 -0.18 -0.12 12 1 0.00 0.01 0.00 -0.10 -0.33 -0.16 0.06 0.26 0.10 13 1 0.00 0.02 0.00 0.20 0.00 0.00 0.00 0.43 0.00 14 1 -0.67 0.17 0.08 0.02 0.11 0.14 0.08 -0.02 -0.02 15 1 0.52 0.17 -0.25 0.13 -0.01 0.14 -0.07 -0.02 0.03 16 1 0.11 0.32 -0.11 -0.52 0.05 0.15 0.00 -0.04 0.01 19 20 21 A A A Frequencies -- 1164.6792 1222.4943 1344.4945 Red. masses -- 1.9482 1.9172 1.3223 Frc consts -- 1.5570 1.6881 1.4083 IR Inten -- 0.6944 3.1775 2.1511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.03 0.07 0.00 -0.01 0.00 0.00 0.00 2 6 0.10 0.00 -0.02 -0.11 0.00 0.01 0.00 0.00 0.00 3 6 0.09 0.00 -0.07 -0.10 0.00 0.04 0.00 -0.01 0.00 4 6 -0.04 0.00 0.19 0.16 0.00 0.08 0.00 0.14 0.00 5 6 0.01 -0.02 -0.09 -0.06 -0.03 -0.08 0.01 -0.03 -0.06 6 1 0.01 -0.17 0.22 0.15 -0.23 0.15 0.02 -0.12 0.11 7 1 0.05 0.00 0.21 -0.03 0.22 0.06 0.05 -0.02 0.14 8 1 -0.18 0.37 -0.10 0.02 0.29 -0.05 -0.02 0.15 -0.05 9 6 0.01 0.02 -0.09 -0.06 0.03 -0.08 -0.01 -0.03 0.06 10 1 0.01 0.17 0.22 0.15 0.23 0.15 -0.02 -0.12 -0.11 11 1 -0.18 -0.37 -0.10 0.02 -0.29 -0.05 0.02 0.15 0.05 12 1 0.05 0.00 0.21 -0.03 -0.22 0.06 -0.05 -0.02 -0.14 13 1 -0.50 0.00 0.09 0.61 0.00 0.17 0.00 -0.91 0.00 14 1 -0.14 -0.01 -0.01 0.11 -0.01 0.00 0.01 0.00 0.00 15 1 -0.15 -0.01 -0.01 0.12 0.01 -0.01 -0.01 0.00 0.00 16 1 -0.04 0.00 0.00 0.09 0.00 -0.02 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1370.7553 1422.4919 1443.0403 Red. masses -- 1.5667 1.2196 1.2253 Frc consts -- 1.7344 1.4540 1.5033 IR Inten -- 30.1783 1.8109 1.6162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.01 2 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 0.03 -0.04 0.08 -0.03 0.04 -0.07 0.04 6 1 0.11 -0.01 -0.11 0.25 -0.20 0.23 -0.23 0.19 -0.22 7 1 -0.06 0.13 -0.07 0.01 -0.36 0.18 0.00 0.33 -0.20 8 1 0.16 -0.01 0.06 0.19 -0.35 0.00 -0.21 0.32 0.00 9 6 -0.05 0.00 0.03 0.04 0.08 0.04 0.04 0.07 0.04 10 1 0.11 0.01 -0.11 -0.25 -0.21 -0.23 -0.23 -0.19 -0.22 11 1 0.16 0.01 0.06 -0.20 -0.35 0.00 -0.21 -0.32 0.00 12 1 -0.06 -0.13 -0.07 -0.01 -0.37 -0.18 0.00 -0.32 -0.20 13 1 -0.86 0.00 -0.21 0.00 0.02 0.00 0.02 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.19 0.06 -0.03 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.18 -0.08 0.00 16 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.17 0.02 0.11 25 26 27 A A A Frequencies -- 1445.5842 1510.0469 1510.1378 Red. masses -- 1.2338 1.0406 1.0406 Frc consts -- 1.5190 1.3981 1.3982 IR Inten -- 6.6516 5.8635 5.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.00 -0.04 -0.03 -0.01 0.03 -0.04 2 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 -0.07 0.08 -0.01 0.01 -0.01 0.00 -0.01 0.01 7 1 0.00 -0.13 0.08 0.00 0.01 0.02 0.00 0.00 -0.02 8 1 0.08 -0.12 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 9 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.07 0.08 -0.01 0.00 0.01 -0.01 -0.01 -0.01 11 1 0.08 0.12 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 12 1 0.00 0.13 0.08 0.00 -0.01 0.00 0.00 0.00 0.03 13 1 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.50 0.16 -0.09 0.17 0.43 0.51 -0.35 0.25 0.07 15 1 -0.49 -0.22 0.00 -0.34 -0.21 0.17 0.18 -0.16 0.65 16 1 -0.45 0.05 0.28 0.23 0.46 -0.26 0.26 -0.51 -0.04 28 29 30 A A A Frequencies -- 1517.1855 1520.1506 1529.3629 Red. masses -- 1.0441 1.0479 1.0449 Frc consts -- 1.4160 1.4268 1.4400 IR Inten -- 1.3686 0.7222 5.1695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.02 5 6 0.00 -0.01 -0.04 -0.04 -0.01 0.00 0.01 0.02 0.03 6 1 -0.37 0.09 0.14 0.14 0.10 -0.37 0.30 -0.13 0.03 7 1 0.07 0.29 0.39 0.01 -0.16 0.24 -0.08 -0.21 -0.45 8 1 0.25 -0.17 0.01 0.38 0.31 0.08 -0.37 0.03 -0.04 9 6 0.00 -0.01 0.04 0.04 -0.01 0.00 0.01 -0.02 0.03 10 1 0.37 0.09 -0.14 -0.13 0.10 0.37 0.30 0.13 0.03 11 1 -0.25 -0.17 -0.01 -0.39 0.31 -0.08 -0.37 -0.03 -0.04 12 1 -0.07 0.29 -0.39 -0.01 -0.16 -0.24 -0.07 0.22 -0.44 13 1 0.00 0.07 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 14 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 15 1 0.01 0.00 0.02 0.02 0.00 0.02 0.00 -0.01 0.01 16 1 0.00 -0.02 0.00 0.01 -0.04 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1539.9999 2366.7314 3011.0741 Red. masses -- 1.0539 11.8314 1.0827 Frc consts -- 1.4727 39.0467 5.7836 IR Inten -- 4.2520 0.2395 21.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.69 0.00 -0.09 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.69 0.00 0.09 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 0.08 0.00 -0.01 -0.02 0.00 0.08 5 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.25 -0.07 0.40 -0.01 0.00 0.00 0.01 0.02 0.01 7 1 0.01 0.28 -0.08 0.01 0.01 -0.01 -0.03 0.00 0.00 8 1 -0.24 -0.36 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.08 9 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.25 0.07 0.39 -0.01 0.00 0.00 0.01 -0.02 0.01 11 1 -0.24 0.36 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.07 12 1 0.01 -0.28 -0.08 0.01 -0.01 -0.01 -0.03 0.00 0.00 13 1 -0.08 0.00 -0.04 0.06 0.00 0.02 0.19 0.00 -0.97 14 1 0.00 0.00 0.00 -0.06 0.01 -0.01 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.06 -0.02 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3035.6741 3047.9633 3052.4058 Red. masses -- 1.0346 1.0347 1.0351 Frc consts -- 5.6174 5.6636 5.6820 IR Inten -- 42.1312 23.8827 31.9284 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.03 -0.01 6 1 0.00 0.01 0.01 -0.14 -0.28 -0.15 -0.14 -0.29 -0.15 7 1 -0.02 0.00 0.00 0.46 0.01 -0.08 0.44 0.00 -0.08 8 1 0.00 0.00 -0.01 -0.07 -0.01 0.40 -0.07 -0.01 0.40 9 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 -0.03 -0.01 10 1 0.00 -0.01 0.01 0.14 -0.27 0.14 -0.15 0.29 -0.15 11 1 0.00 0.00 -0.01 0.07 -0.01 -0.40 -0.07 0.01 0.40 12 1 -0.02 0.00 0.00 -0.45 0.01 0.08 0.45 0.00 -0.08 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.15 -0.40 0.39 0.00 0.00 0.00 -0.01 -0.01 0.01 15 1 -0.18 0.52 0.18 0.00 0.00 0.00 -0.01 0.02 0.01 16 1 -0.27 -0.12 -0.50 0.00 0.00 0.00 -0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 3095.0886 3095.1254 3116.1120 Red. masses -- 1.1014 1.1014 1.1032 Frc consts -- 6.2165 6.2168 6.3112 IR Inten -- 15.2554 15.2500 1.1782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.07 0.01 -0.07 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.09 0.06 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 -0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 -0.48 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.09 -0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.47 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.08 -0.05 0.22 0.55 -0.55 0.00 0.00 0.00 15 1 0.21 -0.58 -0.20 -0.15 0.43 0.17 0.00 0.00 0.00 16 1 -0.36 -0.15 -0.64 -0.15 -0.09 -0.27 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3122.0718 3129.0179 3130.7076 Red. masses -- 1.1025 1.1031 1.1027 Frc consts -- 6.3316 6.3634 6.3679 IR Inten -- 67.4883 23.1349 36.1459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.05 -0.01 0.04 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 6 1 0.06 0.14 0.08 0.25 0.50 0.25 0.23 0.47 0.24 7 1 0.51 0.00 -0.08 0.17 -0.01 -0.04 0.12 -0.01 -0.03 8 1 0.06 0.01 -0.42 -0.06 -0.02 0.31 -0.07 -0.02 0.36 9 6 -0.05 0.01 0.04 0.03 -0.04 0.04 -0.02 0.04 -0.05 10 1 0.06 -0.15 0.08 -0.24 0.49 -0.25 0.24 -0.48 0.24 11 1 0.06 -0.01 -0.43 0.06 -0.02 -0.30 -0.07 0.02 0.37 12 1 0.52 0.00 -0.08 -0.16 -0.01 0.04 0.12 0.01 -0.03 13 1 0.02 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 0.08 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 242.199305 1063.513075 1227.102385 X 1.000000 0.000010 -0.000500 Y -0.000010 1.000000 -0.000003 Z 0.000500 0.000003 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35761 0.08144 0.07058 Rotational constants (GHZ): 7.45147 1.69696 1.47073 Zero-point vibrational energy 373080.8 (Joules/Mol) 89.16845 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.67 165.79 205.42 345.70 385.20 (Kelvin) 428.87 446.88 520.06 737.29 772.61 987.06 1273.99 1356.24 1398.43 1536.17 1540.78 1550.60 1629.09 1675.71 1758.89 1934.43 1972.21 2046.65 2076.21 2079.87 2172.62 2172.75 2182.89 2187.15 2200.41 2215.71 3405.19 4332.26 4367.65 4385.33 4391.73 4453.14 4453.19 4483.38 4491.96 4501.95 4504.38 Zero-point correction= 0.142099 (Hartree/Particle) Thermal correction to Energy= 0.150232 Thermal correction to Enthalpy= 0.151176 Thermal correction to Gibbs Free Energy= 0.108531 Sum of electronic and zero-point Energies= -234.464653 Sum of electronic and thermal Energies= -234.456520 Sum of electronic and thermal Enthalpies= -234.455576 Sum of electronic and thermal Free Energies= -234.498221 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.272 27.343 89.754 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.249 Vibrational 92.495 21.382 23.375 Vibration 1 0.593 1.987 7.719 Vibration 2 0.608 1.937 3.179 Vibration 3 0.616 1.910 2.766 Vibration 4 0.657 1.779 1.801 Vibration 5 0.673 1.732 1.611 Vibration 6 0.691 1.677 1.428 Vibration 7 0.699 1.654 1.359 Vibration 8 0.736 1.552 1.116 Vibration 9 0.868 1.222 0.628 Vibration 10 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.120016D-49 -49.920762 -114.946803 Total V=0 0.275477D+16 15.440085 35.552109 Vib (Bot) 0.204031D-62 -62.690304 -144.349760 Vib (Bot) 1 0.178860D+02 1.252512 2.884016 Vib (Bot) 2 0.177537D+01 0.249289 0.574008 Vib (Bot) 3 0.142311D+01 0.153237 0.352841 Vib (Bot) 4 0.815972D+00 -0.088325 -0.203376 Vib (Bot) 5 0.722693D+00 -0.141046 -0.324771 Vib (Bot) 6 0.638698D+00 -0.194705 -0.448324 Vib (Bot) 7 0.608600D+00 -0.215668 -0.496594 Vib (Bot) 8 0.506591D+00 -0.295343 -0.680051 Vib (Bot) 9 0.317167D+00 -0.498712 -1.148326 Vib (Bot) 10 0.295882D+00 -0.528881 -1.217793 Vib (V=0) 0.468320D+03 2.670543 6.149152 Vib (V=0) 1 0.183929D+02 1.264651 2.911967 Vib (V=0) 2 0.234443D+01 0.370038 0.852044 Vib (V=0) 3 0.200839D+01 0.302847 0.697331 Vib (V=0) 4 0.145698D+01 0.163453 0.376365 Vib (V=0) 5 0.137880D+01 0.139501 0.321212 Vib (V=0) 6 0.131113D+01 0.117646 0.270891 Vib (V=0) 7 0.128765D+01 0.109798 0.252820 Vib (V=0) 8 0.121178D+01 0.083425 0.192092 Vib (V=0) 9 0.109211D+01 0.038267 0.088112 Vib (V=0) 10 0.108099D+01 0.033821 0.077875 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.201254D+06 5.303745 12.212323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040124 -0.000035305 -0.000015065 2 6 0.000005869 0.000055720 -0.000005969 3 6 0.000028253 -0.000036615 0.000043388 4 6 0.000002292 -0.000041756 -0.000021809 5 6 -0.000017182 0.000031116 0.000033612 6 1 -0.000002862 -0.000002335 -0.000003421 7 1 0.000003792 0.000001121 -0.000002532 8 1 -0.000000906 0.000000384 -0.000000506 9 6 0.000024171 0.000027379 -0.000028962 10 1 0.000002697 -0.000002015 0.000005677 11 1 0.000002943 0.000002546 -0.000002588 12 1 -0.000004846 0.000001455 0.000002565 13 1 -0.000008613 -0.000006342 0.000000369 14 1 -0.000006092 -0.000012007 -0.000020608 15 1 0.000013013 0.000020914 -0.000002426 16 1 -0.000002404 -0.000004259 0.000018275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055720 RMS 0.000019847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045134 RMS 0.000013677 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00269 0.00329 0.01989 0.02674 Eigenvalues --- 0.03350 0.03712 0.04005 0.04531 0.04688 Eigenvalues --- 0.04758 0.04823 0.04864 0.05405 0.06872 Eigenvalues --- 0.10380 0.12140 0.12361 0.12588 0.12703 Eigenvalues --- 0.12861 0.14713 0.15450 0.15569 0.16029 Eigenvalues --- 0.17458 0.18346 0.27921 0.28490 0.31611 Eigenvalues --- 0.33297 0.33324 0.33618 0.33692 0.33804 Eigenvalues --- 0.33882 0.34050 0.34573 0.34732 0.35040 Eigenvalues --- 0.37100 1.09491 Eigenvalue 1 is -4.07D-06 should be greater than 0.000000 Eigenvector: D7 D8 D9 D4 D5 1 0.33399 0.33380 0.33378 0.33354 0.33334 D6 D1 D2 D3 D11 1 0.33332 0.33287 0.33268 0.33266 -0.00085 Quadratic step=1.464D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.579D-05. Angle between NR and scaled steps= 0.20 degrees. Angle between quadratic step and forces= 86.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03774401 RMS(Int)= 0.00153476 Iteration 2 RMS(Cart)= 0.00159034 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76188 -0.00004 0.00000 -0.00014 -0.00014 2.76175 R2 2.07326 -0.00002 0.00000 -0.00005 -0.00005 2.07321 R3 2.07325 -0.00001 0.00000 -0.00002 -0.00002 2.07322 R4 2.07327 -0.00002 0.00000 -0.00006 -0.00006 2.07320 R5 2.28696 -0.00003 0.00000 -0.00003 -0.00003 2.28693 R6 2.77773 0.00000 0.00000 -0.00001 -0.00001 2.77773 R7 2.91490 0.00004 0.00000 0.00017 0.00017 2.91507 R8 2.91522 -0.00004 0.00000 -0.00017 -0.00017 2.91505 R9 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R10 2.06849 0.00000 0.00000 0.00000 0.00000 2.06848 R11 2.07171 0.00000 0.00000 -0.00001 -0.00001 2.07170 R12 2.07063 0.00000 0.00000 -0.00001 -0.00001 2.07062 R13 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 R14 2.07061 0.00000 0.00000 0.00000 0.00000 2.07060 R15 2.07169 0.00000 0.00000 0.00001 0.00001 2.07170 A1 1.94407 -0.00001 0.00000 -0.00004 -0.00004 1.94403 A2 1.94384 0.00003 0.00000 0.00009 0.00009 1.94393 A3 1.94400 0.00001 0.00000 0.00014 0.00015 1.94416 A4 1.87612 -0.00001 0.00000 -0.00005 -0.00007 1.87606 A5 1.87614 -0.00001 0.00000 -0.00009 -0.00009 1.87606 A6 1.87618 -0.00001 0.00000 -0.00006 -0.00006 1.87612 A7 1.93950 0.00000 0.00000 0.00002 0.00002 1.93952 A8 1.93960 -0.00001 0.00000 -0.00006 -0.00006 1.93955 A9 1.88387 0.00001 0.00000 0.00003 0.00003 1.88390 A10 1.94168 0.00000 0.00000 0.00000 0.00000 1.94168 A11 1.87802 0.00000 0.00000 0.00003 0.00003 1.87806 A12 1.87806 0.00000 0.00000 -0.00003 -0.00003 1.87803 A13 1.93932 0.00000 0.00000 -0.00004 -0.00004 1.93928 A14 1.92571 0.00000 0.00000 -0.00004 -0.00004 1.92567 A15 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A16 1.89239 0.00000 0.00000 -0.00001 -0.00001 1.89238 A17 1.88514 0.00000 0.00000 0.00005 0.00005 1.88519 A18 1.88969 0.00000 0.00000 0.00005 0.00005 1.88974 A19 1.93925 0.00001 0.00000 0.00004 0.00004 1.93928 A20 1.93018 -0.00001 0.00000 -0.00002 -0.00002 1.93016 A21 1.92562 0.00000 0.00000 0.00004 0.00004 1.92567 A22 1.88525 0.00000 0.00000 -0.00004 -0.00004 1.88522 A23 1.89229 0.00000 0.00000 0.00002 0.00002 1.89230 A24 1.88982 0.00000 0.00000 -0.00004 -0.00004 1.88978 A25 3.14270 -0.00005 0.00000 -0.00081 -0.00081 3.14189 A26 3.13997 0.00002 0.00000 0.00038 0.00038 3.14035 A27 3.14806 0.00001 0.00000 -0.00015 -0.00016 3.14790 A28 3.12231 0.00003 0.00000 0.00075 0.00075 3.12306 D1 0.26116 0.00000 0.00000 -0.09981 -0.09982 0.16134 D2 -1.90534 -0.00001 0.00000 -0.10003 -0.10003 -2.00537 D3 2.31941 0.00000 0.00000 -0.09982 -0.09982 2.21958 D4 2.35365 0.00000 0.00000 -0.09989 -0.09989 2.25376 D5 0.18715 -0.00001 0.00000 -0.10011 -0.10010 0.08705 D6 -1.87129 0.00000 0.00000 -0.09990 -0.09989 -1.97118 D7 -1.83364 0.00000 0.00000 -0.10020 -0.10020 -1.93384 D8 2.28305 -0.00001 0.00000 -0.10041 -0.10041 2.18264 D9 0.22461 0.00000 0.00000 -0.10020 -0.10020 0.12440 D10 0.99864 0.00001 0.00000 0.00027 0.00027 0.99891 D11 3.09820 0.00000 0.00000 0.00020 0.00020 3.09840 D12 -1.09475 0.00001 0.00000 0.00024 0.00024 -1.09452 D13 -3.11341 0.00000 0.00000 0.00021 0.00021 -3.11319 D14 -1.01385 -0.00001 0.00000 0.00015 0.00015 -1.01370 D15 1.07638 0.00000 0.00000 0.00018 0.00018 1.07656 D16 -1.06029 0.00000 0.00000 0.00020 0.00020 -1.06009 D17 1.03927 -0.00001 0.00000 0.00013 0.00013 1.03940 D18 3.12951 0.00000 0.00000 0.00017 0.00017 3.12967 D19 -0.99919 0.00000 0.00000 0.00037 0.00037 -0.99881 D20 1.09432 0.00000 0.00000 0.00034 0.00034 1.09465 D21 -3.09851 0.00000 0.00000 0.00030 0.00030 -3.09821 D22 3.11292 0.00000 0.00000 0.00038 0.00038 3.11331 D23 -1.07676 0.00000 0.00000 0.00035 0.00035 -1.07641 D24 1.01360 0.00000 0.00000 0.00031 0.00031 1.01392 D25 1.05982 0.00000 0.00000 0.00036 0.00036 1.06018 D26 -3.12985 0.00000 0.00000 0.00032 0.00032 -3.12953 D27 -1.03950 0.00000 0.00000 0.00029 0.00029 -1.03921 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 2 minutes 49.5 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:31:20 2018.