Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74497/Gau-20641.inp -scrdir=/home/scan-user-1/run/74497/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20642. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4019616.cx1b/rwf -------------------------------------------------------- # mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=chloroform) -------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,72=7,74=-7/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.45935 1.39988 -0.16485 C 2.30306 0.10974 -0.22886 C 1.50956 -1.00981 -0.86447 C 0.18823 -0.97211 -1.06779 C -0.70968 0.18233 -0.67763 C 0.01872 1.13046 0.29436 C 2.85737 -0.31186 1.14712 C -2.09234 -0.32461 -0.17434 C -2.00479 -1.19095 1.09198 C -3.0942 0.82392 0.01348 H 1.43216 1.85652 -1.16307 H 1.94083 2.12784 0.49924 H 3.17346 0.30566 -0.87261 H 2.0713 -1.89341 -1.16737 H -0.29794 -1.81892 -1.5535 H -0.92322 0.75385 -1.59752 H -0.52713 2.07622 0.37984 H 0.03526 0.68885 1.29812 H 3.43391 -1.24027 1.0717 H 3.5172 0.46172 1.55529 H 2.04881 -0.48411 1.86528 H -2.48185 -0.96687 -0.97855 H -1.2849 -2.00673 0.97158 H -2.97999 -1.63358 1.32182 H -1.70066 -0.60319 1.96505 H -3.17283 1.43799 -0.89082 H -4.09241 0.43471 0.24147 H -2.80373 1.48179 0.84014 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459349 1.399884 -0.164853 2 6 0 2.303060 0.109736 -0.228860 3 6 0 1.509563 -1.009815 -0.864469 4 6 0 0.188229 -0.972105 -1.067791 5 6 0 -0.709677 0.182331 -0.677626 6 6 0 0.018721 1.130458 0.294357 7 6 0 2.857373 -0.311856 1.147119 8 6 0 -2.092338 -0.324612 -0.174344 9 6 0 -2.004787 -1.190954 1.091978 10 6 0 -3.094203 0.823922 0.013479 11 1 0 1.432159 1.856519 -1.163066 12 1 0 1.940833 2.127838 0.499242 13 1 0 3.173456 0.305662 -0.872610 14 1 0 2.071300 -1.893413 -1.167372 15 1 0 -0.297944 -1.818917 -1.553502 16 1 0 -0.923221 0.753846 -1.597522 17 1 0 -0.527134 2.076221 0.379839 18 1 0 0.035259 0.688849 1.298116 19 1 0 3.433905 -1.240275 1.071698 20 1 0 3.517203 0.461722 1.555287 21 1 0 2.048810 -0.484105 1.865280 22 1 0 -2.481847 -0.966869 -0.978548 23 1 0 -1.284896 -2.006729 0.971577 24 1 0 -2.979988 -1.633578 1.321816 25 1 0 -1.700663 -0.603193 1.965046 26 1 0 -3.172831 1.437992 -0.890816 27 1 0 -4.092410 0.434706 0.241465 28 1 0 -2.803729 1.481785 0.840138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542863 0.000000 3 C 2.509707 1.512293 0.000000 4 C 2.838552 2.519265 1.337418 0.000000 5 C 2.539693 3.046841 2.526093 1.513666 0.000000 6 C 1.535862 2.556136 2.854165 2.510967 1.540863 7 C 2.570175 1.542182 2.519966 3.530735 4.037049 8 C 3.948221 4.417143 3.730880 2.533472 1.556289 9 C 4.504698 4.689771 4.026308 3.085744 2.587416 10 C 4.593296 5.449700 5.032698 3.894768 2.564221 11 H 1.098036 2.163898 2.882884 3.091530 2.761525 12 H 1.096707 2.175793 3.448270 3.890612 3.492166 13 H 2.153231 1.100177 2.121104 3.253055 3.889981 14 H 3.496474 2.224213 1.089974 2.098733 3.504625 15 H 3.921365 3.498514 2.096783 1.090582 2.222988 16 H 2.854215 3.563285 3.092945 2.120105 1.103829 17 H 2.168003 3.499654 3.901289 3.449590 2.176780 18 H 2.161916 2.794629 3.120226 2.894769 2.171416 19 H 3.521132 2.189245 2.739516 3.896633 4.717331 20 H 2.841442 2.186599 3.471492 4.474200 4.788577 21 H 2.831664 2.191510 2.831729 3.507537 3.810480 22 H 4.668687 4.961496 3.993271 2.671571 2.133495 23 H 4.519664 4.335193 3.489113 2.720214 2.800488 24 H 5.578511 5.775322 5.032395 4.023104 3.528400 25 H 4.305166 4.620745 4.298493 3.591950 2.929644 26 H 4.688876 5.673432 5.283679 4.139639 2.772952 27 H 5.649662 6.420969 5.889977 4.692242 3.514442 28 H 4.380701 5.394865 5.264812 4.314346 2.894347 6 7 8 9 10 6 C 0.000000 7 C 3.296274 0.000000 8 C 2.606430 5.123092 0.000000 9 C 3.181154 4.941302 1.536810 0.000000 10 C 3.140566 6.164121 1.535624 2.531741 0.000000 11 H 2.156166 3.474197 4.261101 5.117120 4.789412 12 H 2.175146 2.685498 4.768092 5.189763 5.223768 13 H 3.463301 2.135543 5.349150 5.737043 6.351165 14 H 3.936182 2.911374 4.558851 4.713024 5.954892 15 H 3.494807 4.418214 2.711987 3.210329 4.154407 16 H 2.146694 4.791834 2.134324 3.490765 2.704330 17 H 1.095323 4.212662 2.919071 3.655821 2.879637 18 H 1.096734 2.998090 2.778833 2.781716 3.385567 19 H 4.229435 1.095462 5.738504 5.438954 6.927982 20 H 3.778429 1.095627 5.922575 5.782592 6.798459 21 H 3.032471 1.095079 4.618941 4.186799 5.620559 22 H 3.503128 5.784010 1.100434 2.136557 2.136828 23 H 3.464100 4.479041 2.189661 1.094637 3.493441 24 H 4.205690 5.987676 2.177111 1.095335 2.786412 25 H 2.958552 4.639997 2.192717 1.095538 2.790560 26 H 3.418364 6.601402 2.188051 3.493874 1.095908 27 H 4.169924 7.048195 2.179392 2.779264 1.095392 28 H 2.896123 5.946382 2.190507 2.800940 1.095684 11 12 13 14 15 11 H 0.000000 12 H 1.759440 0.000000 13 H 2.349816 2.592617 0.000000 14 H 3.804012 4.354891 2.477410 0.000000 15 H 4.080996 4.980237 4.126508 2.401659 0.000000 16 H 2.636751 3.806190 4.184391 4.019971 2.648022 17 H 2.503529 2.471394 4.289275 4.990362 4.354588 18 H 3.061405 2.517956 3.834992 4.110009 3.812039 19 H 4.311761 3.728425 2.497616 2.701243 4.599261 20 H 3.698960 2.525097 2.457071 3.879454 5.424134 21 H 3.876810 2.949571 3.063429 3.344194 4.356266 22 H 4.829597 5.596532 5.797672 4.650299 2.413708 23 H 5.183027 5.265271 5.350241 3.981456 2.717604 24 H 6.149996 6.248149 6.814766 5.637294 3.936390 25 H 5.064567 4.782008 5.712734 5.069951 3.978163 26 H 4.631978 5.343941 6.446539 6.218975 4.394495 27 H 5.874957 6.271616 7.351912 6.737676 4.764315 28 H 4.700638 4.800465 6.327994 6.260029 4.785719 16 17 18 19 20 16 H 0.000000 17 H 2.411538 0.000000 18 H 3.050841 1.756223 0.000000 19 H 5.485053 5.212259 3.914535 0.000000 20 H 5.453705 4.510537 3.498808 1.771324 0.000000 21 H 4.728265 3.923939 2.398309 1.766367 1.773939 22 H 2.402770 3.863485 3.776298 6.266928 6.667067 23 H 3.788384 4.194620 3.019202 4.781690 5.430849 24 H 4.295651 4.546033 3.806040 6.430807 6.830687 25 H 3.890740 3.327056 2.264418 5.250498 5.341167 26 H 2.455246 3.003600 3.955310 7.394156 7.189789 27 H 3.677972 3.927455 4.268342 7.755015 7.722244 28 H 3.163604 2.397521 2.983009 6.809648 6.442526 21 22 23 24 25 21 H 0.000000 22 H 5.370966 0.000000 23 H 3.772358 2.513362 0.000000 24 H 5.187047 2.446287 1.770663 0.000000 25 H 3.752690 3.067125 1.769111 1.764118 0.000000 26 H 6.209353 2.503700 4.347288 3.790444 3.806529 27 H 6.418378 2.459016 3.791544 2.585041 3.125447 28 H 5.335052 3.067106 3.807081 3.157304 2.613294 26 27 28 26 H 0.000000 27 H 1.770386 0.000000 28 H 1.770411 1.765073 0.000000 Stoichiometry C10H18 Framework group C1[X(C10H18)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459349 1.399884 -0.164853 2 6 0 2.303060 0.109736 -0.228860 3 6 0 1.509563 -1.009815 -0.864469 4 6 0 0.188229 -0.972105 -1.067791 5 6 0 -0.709677 0.182331 -0.677626 6 6 0 0.018721 1.130458 0.294357 7 6 0 2.857373 -0.311856 1.147119 8 6 0 -2.092338 -0.324612 -0.174344 9 6 0 -2.004787 -1.190954 1.091978 10 6 0 -3.094203 0.823922 0.013479 11 1 0 1.432159 1.856519 -1.163066 12 1 0 1.940833 2.127838 0.499242 13 1 0 3.173456 0.305662 -0.872610 14 1 0 2.071300 -1.893413 -1.167372 15 1 0 -0.297944 -1.818917 -1.553502 16 1 0 -0.923221 0.753846 -1.597522 17 1 0 -0.527134 2.076221 0.379839 18 1 0 0.035259 0.688849 1.298116 19 1 0 3.433905 -1.240275 1.071698 20 1 0 3.517203 0.461722 1.555287 21 1 0 2.048810 -0.484105 1.865280 22 1 0 -2.481847 -0.966869 -0.978548 23 1 0 -1.284896 -2.006729 0.971577 24 1 0 -2.979988 -1.633578 1.321816 25 1 0 -1.700663 -0.603193 1.965046 26 1 0 -3.172831 1.437992 -0.890816 27 1 0 -4.092410 0.434706 0.241465 28 1 0 -2.803729 1.481785 0.840138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3734161 0.8038066 0.7575813 Standard basis: 6-31G(d,p) (6D, 7F) There are 240 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 240 basis functions, 406 primitive gaussians, 240 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 559.7501316055 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 240 RedAO= T NBF= 240 NBsUse= 240 1.00D-06 NBFU= 240 Harris functional with IExCor= 908 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=425769747. Error on total polarization charges = 0.00822 SCF Done: E(RmPW1PW91) = -391.839223279 A.U. after 11 cycles Convg = 0.3519D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 240 NOA= 39 NOB= 39 NVA= 201 NVB= 201 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=419025098. FoFCou: FMM=F IPFlag= 0 FMFlag= 10101102 FMFlg1= 0 NFxFlg= 40000000 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 1869. Symmetry not used in FoFCou. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 2.61D-13 3.33D-08 XBig12= 1.49D+01 9.40D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.61D-13 3.33D-08 XBig12= 2.68D-02 8.04D-02. 3 vectors produced by pass 2 Test12= 2.61D-13 3.33D-08 XBig12= 1.46D-04 5.42D-03. 3 vectors produced by pass 3 Test12= 2.61D-13 3.33D-08 XBig12= 2.95D-07 7.16D-05. 3 vectors produced by pass 4 Test12= 2.61D-13 3.33D-08 XBig12= 3.99D-10 2.81D-06. 3 vectors produced by pass 5 Test12= 2.61D-13 3.33D-08 XBig12= 8.49D-13 1.56D-07. Inverted reduced A of dimension 18 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.4198 Anisotropy = 11.7694 XX= 168.1954 YX= -4.6688 ZX= 4.1933 XY= -4.5863 YY= 168.8431 ZY= -3.7875 XZ= 4.1912 YZ= 1.8495 ZZ= 162.2209 Eigenvalues: 159.8353 165.1580 174.2661 2 C Isotropic = 164.1356 Anisotropy = 9.7457 XX= 156.1106 YX= 4.0626 ZX= -3.7024 XY= 1.1189 YY= 166.1059 ZY= -0.6033 XZ= 1.8336 YZ= -1.5566 ZZ= 170.1903 Eigenvalues: 155.4499 166.3242 170.6328 3 C Isotropic = 65.4267 Anisotropy = 144.2034 XX= 71.2987 YX= 18.9260 ZX= -0.0774 XY= 28.8317 YY= -4.5630 ZY= -67.9797 XZ= -1.6573 YZ= -74.6056 ZZ= 129.5443 Eigenvalues: -39.5981 74.3158 161.5623 4 C Isotropic = 64.8379 Anisotropy = 137.6018 XX= 74.7476 YX= -2.6536 ZX= -17.8590 XY= -4.0133 YY= 2.3056 ZY= -71.9591 XZ= -20.6676 YZ= -75.6155 ZZ= 117.4606 Eigenvalues: -34.9195 72.8608 156.5724 5 C Isotropic = 152.7561 Anisotropy = 23.8912 XX= 153.0186 YX= -1.3351 ZX= -14.8059 XY= 6.3508 YY= 148.6453 ZY= -8.0523 XZ= -6.5498 YZ= -7.9475 ZZ= 156.6043 Eigenvalues: 141.6413 147.9434 168.6835 6 C Isotropic = 177.3030 Anisotropy = 7.2967 XX= 177.1798 YX= 5.4376 ZX= 0.6844 XY= 0.4150 YY= 179.6308 ZY= 4.6451 XZ= 3.7797 YZ= -2.8029 ZZ= 175.0984 Eigenvalues: 173.5314 176.2101 182.1675 7 C Isotropic = 174.4265 Anisotropy = 31.3371 XX= 168.8348 YX= 0.0876 ZX= 13.2576 XY= -3.3710 YY= 168.9872 ZY= -2.2890 XZ= 18.7532 YZ= -0.1612 ZZ= 185.4573 Eigenvalues: 159.0516 168.9099 195.3178 8 C Isotropic = 161.2592 Anisotropy = 16.1746 XX= 170.8336 YX= 2.7988 ZX= 0.7880 XY= 3.4737 YY= 159.8879 ZY= -0.3291 XZ= -7.2444 YZ= 4.1783 ZZ= 153.0561 Eigenvalues: 151.7232 160.0121 172.0422 9 C Isotropic = 179.2657 Anisotropy = 24.2098 XX= 173.4153 YX= -2.7922 ZX= -0.2702 XY= -4.9581 YY= 181.7573 ZY= -10.9329 XZ= 2.6230 YZ= -14.3348 ZZ= 182.6244 Eigenvalues: 168.6458 173.7456 195.4055 10 C Isotropic = 174.6415 Anisotropy = 31.7181 XX= 177.4778 YX= -16.6349 ZX= 0.5666 XY= -16.2892 YY= 180.2492 ZY= -7.8446 XZ= -4.4791 YZ= -4.9758 ZZ= 166.1974 Eigenvalues: 158.0716 170.0660 195.7869 11 H Isotropic = 29.9837 Anisotropy = 9.1508 XX= 28.7802 YX= 0.4510 ZX= -1.2892 XY= 0.2598 YY= 30.5109 ZY= -5.2671 XZ= -1.4581 YZ= -5.3140 ZZ= 30.6600 Eigenvalues: 25.1494 28.7175 36.0842 12 H Isotropic = 30.1778 Anisotropy = 9.0407 XX= 30.8461 YX= 2.6592 ZX= 1.9192 XY= 2.9508 YY= 32.9749 ZY= 2.8943 XZ= 2.0690 YZ= 2.8709 ZZ= 26.7124 Eigenvalues: 25.4181 28.9103 36.2049 13 H Isotropic = 29.4623 Anisotropy = 9.7821 XX= 32.5231 YX= -0.0908 ZX= -4.0932 XY= 0.3292 YY= 26.0928 ZY= -1.4497 XZ= -4.9965 YZ= -1.3434 ZZ= 29.7710 Eigenvalues: 25.1376 27.2657 35.9837 14 H Isotropic = 25.6026 Anisotropy = 3.0547 XX= 27.4937 YX= -0.3452 ZX= 0.1979 XY= 0.5252 YY= 24.5483 ZY= 1.3675 XZ= 0.8866 YZ= 1.1742 ZZ= 24.7657 Eigenvalues: 23.3593 25.8094 27.6390 15 H Isotropic = 25.8248 Anisotropy = 4.3935 XX= 27.6802 YX= -1.1900 ZX= -0.6159 XY= -1.6099 YY= 24.3827 ZY= 1.2824 XZ= -1.3108 YZ= 1.2280 ZZ= 25.4114 Eigenvalues: 23.4245 25.2961 28.7538 16 H Isotropic = 29.4386 Anisotropy = 6.6658 XX= 29.4007 YX= 0.0156 ZX= 0.6842 XY= -1.1866 YY= 26.8905 ZY= -2.8186 XZ= 1.4000 YZ= -3.5942 ZZ= 32.0245 Eigenvalues: 25.3486 29.0847 33.8824 17 H Isotropic = 30.3173 Anisotropy = 8.6116 XX= 32.3979 YX= -1.8405 ZX= -0.5764 XY= -2.3127 YY= 34.1994 ZY= 2.6577 XZ= -0.7638 YZ= 2.1980 ZZ= 24.3544 Eigenvalues: 23.7843 31.1092 36.0583 18 H Isotropic = 30.1425 Anisotropy = 5.5289 XX= 31.6564 YX= 1.9415 ZX= -0.6523 XY= 1.8686 YY= 25.5020 ZY= -1.5312 XZ= -0.1396 YZ= -1.3754 ZZ= 33.2692 Eigenvalues: 24.7626 31.8365 33.8285 19 H Isotropic = 30.6477 Anisotropy = 9.9896 XX= 31.0587 YX= -4.6234 ZX= 1.6051 XY= -5.0770 YY= 32.6082 ZY= -0.6730 XZ= 2.5313 YZ= -1.7019 ZZ= 28.2761 Eigenvalues: 26.4422 28.1934 37.3074 20 H Isotropic = 30.7729 Anisotropy = 10.6694 XX= 32.6416 YX= 3.0430 ZX= 4.5417 XY= 2.6464 YY= 29.3872 ZY= 1.1688 XZ= 5.1091 YZ= 2.9666 ZZ= 30.2899 Eigenvalues: 26.4888 27.9442 37.8859 21 H Isotropic = 30.6517 Anisotropy = 5.6671 XX= 31.7332 YX= -0.6261 ZX= -0.7987 XY= -0.1871 YY= 27.1262 ZY= -2.8252 XZ= -1.5927 YZ= -2.3611 ZZ= 33.0957 Eigenvalues: 26.0423 31.4830 34.4298 22 H Isotropic = 29.8535 Anisotropy = 8.2490 XX= 29.3201 YX= 2.0847 ZX= 2.7684 XY= 1.6039 YY= 29.2268 ZY= 3.8129 XZ= 2.2801 YZ= 3.1902 ZZ= 31.0135 Eigenvalues: 26.5006 27.7070 35.3528 23 H Isotropic = 30.7324 Anisotropy = 8.2225 XX= 30.4829 YX= -2.8562 ZX= -1.5841 XY= -3.3021 YY= 34.0664 ZY= -2.2430 XZ= -0.9382 YZ= -3.1567 ZZ= 27.6478 Eigenvalues: 25.5076 30.4755 36.2141 24 H Isotropic = 30.9969 Anisotropy = 10.6577 XX= 33.4066 YX= 3.8207 ZX= -2.1445 XY= 4.2895 YY= 30.7605 ZY= -3.1979 XZ= -3.1749 YZ= -3.1333 ZZ= 28.8237 Eigenvalues: 26.4598 28.4289 38.1021 25 H Isotropic = 30.8852 Anisotropy = 6.8806 XX= 29.0307 YX= 1.9479 ZX= 0.6923 XY= 1.9057 YY= 28.3393 ZY= -0.0293 XZ= 0.8359 YZ= 1.1587 ZZ= 35.2857 Eigenvalues: 26.7270 30.4563 35.4723 26 H Isotropic = 30.7879 Anisotropy = 9.9775 XX= 30.2436 YX= -3.4417 ZX= 2.6253 XY= -2.8079 YY= 31.1234 ZY= -4.9694 XZ= 1.7817 YZ= -3.8137 ZZ= 30.9967 Eigenvalues: 26.4883 28.4358 37.4395 27 H Isotropic = 30.6883 Anisotropy = 10.4491 XX= 37.4771 YX= 0.3864 ZX= -1.2568 XY= -0.5858 YY= 28.0243 ZY= -0.2979 XZ= -1.5469 YZ= -0.9285 ZZ= 26.5634 Eigenvalues: 26.1775 28.2330 37.6543 28 H Isotropic = 30.6799 Anisotropy = 6.7680 XX= 30.6691 YX= -1.3590 ZX= -0.6602 XY= -0.7308 YY= 31.7522 ZY= 4.3314 XZ= -0.1049 YZ= 3.9114 ZZ= 29.6186 Eigenvalues: 26.4007 30.4472 35.1919 End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.24775 -10.24679 -10.24495 -10.23729 -10.23635 Alpha occ. eigenvalues -- -10.23505 -10.23372 -10.23017 -10.22786 -10.22626 Alpha occ. eigenvalues -- -0.86122 -0.81673 -0.76030 -0.75550 -0.69719 Alpha occ. eigenvalues -- -0.69011 -0.63091 -0.60580 -0.56498 -0.51241 Alpha occ. eigenvalues -- -0.49810 -0.47024 -0.45600 -0.44119 -0.42825 Alpha occ. eigenvalues -- -0.42012 -0.40218 -0.40161 -0.38663 -0.38196 Alpha occ. eigenvalues -- -0.37878 -0.36259 -0.34327 -0.33802 -0.33524 Alpha occ. eigenvalues -- -0.31819 -0.30640 -0.29885 -0.24636 Alpha virt. eigenvalues -- 0.03288 0.09510 0.11881 0.12216 0.13940 Alpha virt. eigenvalues -- 0.15719 0.16212 0.16555 0.16822 0.17529 Alpha virt. eigenvalues -- 0.18660 0.18763 0.19254 0.19984 0.21115 Alpha virt. eigenvalues -- 0.21252 0.22107 0.22335 0.23185 0.24398 Alpha virt. eigenvalues -- 0.25380 0.26120 0.26746 0.28154 0.28584 Alpha virt. eigenvalues -- 0.29290 0.31489 0.38279 0.44182 0.49927 Alpha virt. eigenvalues -- 0.51729 0.52259 0.53267 0.54566 0.56066 Alpha virt. eigenvalues -- 0.57376 0.58062 0.60620 0.63130 0.63979 Alpha virt. eigenvalues -- 0.64454 0.66338 0.66977 0.69366 0.70378 Alpha virt. eigenvalues -- 0.71943 0.73180 0.74203 0.76107 0.78088 Alpha virt. eigenvalues -- 0.79542 0.80281 0.82720 0.84445 0.84890 Alpha virt. eigenvalues -- 0.86696 0.87363 0.88680 0.89612 0.90050 Alpha virt. eigenvalues -- 0.90441 0.91220 0.91722 0.92326 0.93793 Alpha virt. eigenvalues -- 0.95211 0.96230 0.96562 0.97018 0.97594 Alpha virt. eigenvalues -- 1.00143 1.01213 1.03347 1.03993 1.07652 Alpha virt. eigenvalues -- 1.10418 1.12213 1.14226 1.18296 1.23989 Alpha virt. eigenvalues -- 1.28592 1.30171 1.35766 1.36713 1.42437 Alpha virt. eigenvalues -- 1.45284 1.47677 1.50288 1.52523 1.57326 Alpha virt. eigenvalues -- 1.59574 1.62627 1.64925 1.67263 1.70946 Alpha virt. eigenvalues -- 1.73537 1.75458 1.75822 1.78885 1.83237 Alpha virt. eigenvalues -- 1.84480 1.85086 1.85985 1.88503 1.89889 Alpha virt. eigenvalues -- 1.90795 1.92063 1.94230 1.96521 1.97507 Alpha virt. eigenvalues -- 1.99761 2.00442 2.02631 2.04171 2.06461 Alpha virt. eigenvalues -- 2.06827 2.07245 2.09111 2.11049 2.11762 Alpha virt. eigenvalues -- 2.12972 2.13779 2.14601 2.14929 2.16410 Alpha virt. eigenvalues -- 2.18775 2.20336 2.21832 2.28082 2.28796 Alpha virt. eigenvalues -- 2.30818 2.31720 2.33433 2.34093 2.37231 Alpha virt. eigenvalues -- 2.38521 2.39209 2.40780 2.43931 2.44611 Alpha virt. eigenvalues -- 2.45228 2.49366 2.50795 2.52984 2.55417 Alpha virt. eigenvalues -- 2.58675 2.60355 2.62048 2.64680 2.65324 Alpha virt. eigenvalues -- 2.67850 2.69934 2.72716 2.73336 2.73771 Alpha virt. eigenvalues -- 2.74793 2.75978 2.77811 2.78955 2.80511 Alpha virt. eigenvalues -- 2.82988 2.86874 2.89748 2.90466 2.90678 Alpha virt. eigenvalues -- 2.91932 2.92568 2.92753 2.94985 2.95825 Alpha virt. eigenvalues -- 3.00547 3.03815 3.18569 3.21634 3.22889 Alpha virt. eigenvalues -- 3.26146 3.31611 3.32358 3.34715 3.36698 Alpha virt. eigenvalues -- 3.39494 3.45159 3.46612 3.48453 3.50245 Alpha virt. eigenvalues -- 3.50676 3.52003 3.52161 3.56486 3.58410 Alpha virt. eigenvalues -- 3.64059 4.26271 4.34100 4.38680 4.51268 Alpha virt. eigenvalues -- 4.55363 4.60803 4.65910 4.71627 4.76273 Alpha virt. eigenvalues -- 4.84261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028559 0.362151 -0.044822 -0.014322 -0.034894 0.349359 2 C 0.362151 4.977441 0.374790 -0.042058 -0.023336 -0.039329 3 C -0.044822 0.374790 4.942979 0.662489 -0.040416 -0.015250 4 C -0.014322 -0.042058 0.662489 4.908885 0.377136 -0.047049 5 C -0.034894 -0.023336 -0.040416 0.377136 5.005309 0.361200 6 C 0.349359 -0.039329 -0.015250 -0.047049 0.361200 5.024535 7 C -0.046127 0.351345 -0.055156 -0.001811 0.000957 -0.006124 8 C 0.004742 0.000292 0.002223 -0.040868 0.365347 -0.045526 9 C 0.000053 -0.000026 -0.000139 -0.007476 -0.049351 -0.008884 10 C 0.000043 -0.000004 -0.000154 0.004499 -0.045595 -0.004039 11 H 0.387689 -0.035906 -0.001377 0.000289 -0.004994 -0.041898 12 H 0.386783 -0.037713 0.004806 0.000344 0.004105 -0.034652 13 H -0.044091 0.399837 -0.044115 0.002130 0.000126 0.005270 14 H 0.004710 -0.048708 0.378288 -0.034507 0.004973 -0.000066 15 H -0.000083 0.005146 -0.037886 0.379109 -0.051437 0.004773 16 H -0.004664 0.000659 -0.001930 -0.043516 0.386216 -0.041848 17 H -0.032958 0.004363 0.000223 0.004877 -0.033166 0.386793 18 H -0.041941 -0.005148 0.001312 -0.003796 -0.042023 0.392178 19 H 0.004698 -0.032395 -0.003488 0.000072 -0.000007 -0.000020 20 H -0.004316 -0.029839 0.004994 -0.000023 -0.000034 0.000092 21 H -0.005934 -0.035026 -0.003222 0.001858 -0.000106 0.002380 22 H -0.000139 -0.000014 0.000165 -0.006261 -0.045785 0.005433 23 H -0.000061 -0.000004 0.000518 0.008914 -0.006951 -0.000024 24 H -0.000001 0.000001 0.000011 0.000148 0.004742 0.000102 25 H -0.000091 -0.000007 0.000082 -0.000269 -0.005254 0.002032 26 H -0.000027 0.000000 -0.000001 0.000053 -0.003769 -0.000721 27 H 0.000000 0.000000 0.000002 -0.000111 0.004509 0.000048 28 H -0.000064 -0.000002 0.000008 0.000022 -0.006856 0.002708 7 8 9 10 11 12 1 C -0.046127 0.004742 0.000053 0.000043 0.387689 0.386783 2 C 0.351345 0.000292 -0.000026 -0.000004 -0.035906 -0.037713 3 C -0.055156 0.002223 -0.000139 -0.000154 -0.001377 0.004806 4 C -0.001811 -0.040868 -0.007476 0.004499 0.000289 0.000344 5 C 0.000957 0.365347 -0.049351 -0.045595 -0.004994 0.004105 6 C -0.006124 -0.045526 -0.008884 -0.004039 -0.041898 -0.034652 7 C 5.043509 0.000033 -0.000009 -0.000001 0.005035 -0.006127 8 C 0.000033 4.970690 0.362533 0.356609 0.000073 -0.000117 9 C -0.000009 0.362533 5.040499 -0.059434 0.000002 -0.000001 10 C -0.000001 0.356609 -0.059434 5.042956 -0.000016 0.000000 11 H 0.005035 0.000073 0.000002 -0.000016 0.598353 -0.033213 12 H -0.006127 -0.000117 -0.000001 0.000000 -0.033213 0.598467 13 H -0.045551 -0.000004 0.000000 0.000000 -0.006390 -0.001140 14 H -0.000377 -0.000079 -0.000021 0.000002 -0.000101 -0.000133 15 H -0.000148 -0.004915 -0.000773 0.000090 -0.000057 0.000012 16 H -0.000046 -0.043165 0.005791 -0.006503 0.003747 -0.000122 17 H -0.000046 -0.004107 0.000019 0.002316 -0.003994 -0.003579 18 H 0.001675 -0.006094 0.003019 -0.000675 0.005613 -0.003448 19 H 0.385037 -0.000001 0.000000 0.000000 -0.000169 0.000052 20 H 0.379176 -0.000001 0.000000 0.000000 0.000034 0.003388 21 H 0.385214 -0.000049 0.000064 0.000001 -0.000005 -0.000080 22 H 0.000000 0.397515 -0.046432 -0.044834 -0.000002 0.000003 23 H -0.000026 -0.031475 0.382167 0.005135 0.000000 0.000000 24 H 0.000000 -0.031232 0.385574 -0.003211 0.000000 0.000000 25 H -0.000018 -0.034625 0.386347 -0.005596 -0.000001 0.000007 26 H 0.000000 -0.032610 0.005121 0.383574 0.000000 0.000000 27 H 0.000000 -0.030040 -0.003060 0.384455 0.000000 0.000000 28 H 0.000000 -0.032489 -0.005594 0.386013 0.000003 0.000004 13 14 15 16 17 18 1 C -0.044091 0.004710 -0.000083 -0.004664 -0.032958 -0.041941 2 C 0.399837 -0.048708 0.005146 0.000659 0.004363 -0.005148 3 C -0.044115 0.378288 -0.037886 -0.001930 0.000223 0.001312 4 C 0.002130 -0.034507 0.379109 -0.043516 0.004877 -0.003796 5 C 0.000126 0.004973 -0.051437 0.386216 -0.033166 -0.042023 6 C 0.005270 -0.000066 0.004773 -0.041848 0.386793 0.392178 7 C -0.045551 -0.000377 -0.000148 -0.000046 -0.000046 0.001675 8 C -0.000004 -0.000079 -0.004915 -0.043165 -0.004107 -0.006094 9 C 0.000000 -0.000021 -0.000773 0.005791 0.000019 0.003019 10 C 0.000000 0.000002 0.000090 -0.006503 0.002316 -0.000675 11 H -0.006390 -0.000101 -0.000057 0.003747 -0.003994 0.005613 12 H -0.001140 -0.000133 0.000012 -0.000122 -0.003579 -0.003448 13 H 0.606912 -0.004108 -0.000163 0.000088 -0.000122 0.000066 14 H -0.004108 0.587042 -0.008253 -0.000198 0.000011 -0.000066 15 H -0.000163 -0.008253 0.591082 0.000467 -0.000131 -0.000041 16 H 0.000088 -0.000198 0.000467 0.614140 -0.005952 0.005721 17 H -0.000122 0.000011 -0.000131 -0.005952 0.591563 -0.034473 18 H 0.000066 -0.000066 -0.000041 0.005721 -0.034473 0.593994 19 H -0.003269 0.002766 -0.000004 0.000000 0.000003 -0.000145 20 H -0.004070 -0.000123 0.000004 0.000003 -0.000005 0.000184 21 H 0.005535 -0.000290 -0.000031 0.000010 -0.000089 0.002682 22 H 0.000000 -0.000004 0.005305 -0.004552 -0.000082 0.000079 23 H 0.000001 0.000027 0.000730 0.000157 0.000024 0.000354 24 H 0.000000 0.000000 -0.000038 -0.000133 -0.000014 -0.000090 25 H 0.000000 0.000000 0.000057 -0.000063 0.000077 0.001985 26 H 0.000000 0.000000 0.000001 0.005003 0.000460 0.000075 27 H 0.000000 0.000000 -0.000005 -0.000016 -0.000050 -0.000032 28 H 0.000000 0.000000 0.000002 -0.000166 0.001120 0.000433 19 20 21 22 23 24 1 C 0.004698 -0.004316 -0.005934 -0.000139 -0.000061 -0.000001 2 C -0.032395 -0.029839 -0.035026 -0.000014 -0.000004 0.000001 3 C -0.003488 0.004994 -0.003222 0.000165 0.000518 0.000011 4 C 0.000072 -0.000023 0.001858 -0.006261 0.008914 0.000148 5 C -0.000007 -0.000034 -0.000106 -0.045785 -0.006951 0.004742 6 C -0.000020 0.000092 0.002380 0.005433 -0.000024 0.000102 7 C 0.385037 0.379176 0.385214 0.000000 -0.000026 0.000000 8 C -0.000001 -0.000001 -0.000049 0.397515 -0.031475 -0.031232 9 C 0.000000 0.000000 0.000064 -0.046432 0.382167 0.385574 10 C 0.000000 0.000000 0.000001 -0.044834 0.005135 -0.003211 11 H -0.000169 0.000034 -0.000005 -0.000002 0.000000 0.000000 12 H 0.000052 0.003388 -0.000080 0.000003 0.000000 0.000000 13 H -0.003269 -0.004070 0.005535 0.000000 0.000001 0.000000 14 H 0.002766 -0.000123 -0.000290 -0.000004 0.000027 0.000000 15 H -0.000004 0.000004 -0.000031 0.005305 0.000730 -0.000038 16 H 0.000000 0.000003 0.000010 -0.004552 0.000157 -0.000133 17 H 0.000003 -0.000005 -0.000089 -0.000082 0.000024 -0.000014 18 H -0.000145 0.000184 0.002682 0.000079 0.000354 -0.000090 19 H 0.573585 -0.028917 -0.029626 0.000000 0.000001 0.000000 20 H -0.028917 0.577705 -0.029265 0.000000 0.000001 0.000000 21 H -0.029626 -0.029265 0.572227 0.000000 0.000137 0.000000 22 H 0.000000 0.000000 0.000000 0.622186 -0.003088 -0.005212 23 H 0.000001 0.000001 0.000137 -0.003088 0.570830 -0.028448 24 H 0.000000 0.000000 0.000000 -0.005212 -0.028448 0.576058 25 H 0.000000 0.000000 0.000040 0.005500 -0.030084 -0.030742 26 H 0.000000 0.000000 0.000000 -0.003231 -0.000170 -0.000038 27 H 0.000000 0.000000 0.000000 -0.004822 -0.000056 0.003134 28 H 0.000000 0.000000 0.000000 0.005340 -0.000006 -0.000263 25 26 27 28 1 C -0.000091 -0.000027 0.000000 -0.000064 2 C -0.000007 0.000000 0.000000 -0.000002 3 C 0.000082 -0.000001 0.000002 0.000008 4 C -0.000269 0.000053 -0.000111 0.000022 5 C -0.005254 -0.003769 0.004509 -0.006856 6 C 0.002032 -0.000721 0.000048 0.002708 7 C -0.000018 0.000000 0.000000 0.000000 8 C -0.034625 -0.032610 -0.030040 -0.032489 9 C 0.386347 0.005121 -0.003060 -0.005594 10 C -0.005596 0.383574 0.384455 0.386013 11 H -0.000001 0.000000 0.000000 0.000003 12 H 0.000007 0.000000 0.000000 0.000004 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000057 0.000001 -0.000005 0.000002 16 H -0.000063 0.005003 -0.000016 -0.000166 17 H 0.000077 0.000460 -0.000050 0.001120 18 H 0.001985 0.000075 -0.000032 0.000433 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000040 0.000000 0.000000 0.000000 22 H 0.005500 -0.003231 -0.004822 0.005340 23 H -0.030084 -0.000170 -0.000056 -0.000006 24 H -0.030742 -0.000038 0.003134 -0.000263 25 H 0.577539 -0.000006 -0.000271 0.004349 26 H -0.000006 0.577002 -0.028802 -0.030278 27 H -0.000271 -0.028802 0.575456 -0.030559 28 H 0.004349 -0.030278 -0.030559 0.574491 Mulliken atomic charges: 1 1 C -0.254251 2 C -0.146509 3 C -0.124932 4 C -0.108759 5 C -0.120645 6 C -0.251471 7 C -0.390414 8 C -0.122662 9 C -0.389990 10 C -0.395632 11 H 0.127281 12 H 0.122354 13 H 0.133059 14 H 0.119214 15 H 0.117186 16 H 0.130873 17 H 0.126919 18 H 0.128602 19 H 0.131827 20 H 0.131012 21 H 0.133574 22 H 0.122934 23 H 0.131399 24 H 0.129651 25 H 0.129013 26 H 0.128365 27 H 0.130220 28 H 0.131783 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004615 2 C -0.013450 3 C -0.005718 4 C 0.008427 5 C 0.010228 6 C 0.004050 7 C 0.005998 8 C 0.000272 9 C 0.000072 10 C -0.005264 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1782.0205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0211 Y= 0.2488 Z= 0.0057 Tot= 0.2498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1296 YY= -63.5806 ZZ= -64.9499 XY= 0.2223 XZ= 0.5179 YZ= 0.7318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4238 YY= -0.0272 ZZ= -1.3966 XY= 0.2223 XZ= 0.5179 YZ= 0.7318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1309 YYY= -0.5614 ZZZ= 1.8349 XYY= 1.6636 XXY= -2.8391 XXZ= -1.3096 XZZ= -1.9598 YZZ= 1.4375 YYZ= -2.5894 XYZ= 0.8916 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1623.7049 YYYY= -451.5669 ZZZZ= -351.7204 XXXY= 8.5504 XXXZ= -5.6512 YYYX= -3.6751 YYYZ= 7.1126 ZZZX= 4.1852 ZZZY= -0.2096 XXYY= -344.4480 XXZZ= -334.2482 YYZZ= -129.4510 XXYZ= 2.6103 YYXZ= 0.9468 ZZXY= 0.9390 N-N= 5.597501316055D+02 E-N=-2.025073131672D+03 KE= 3.879511056581D+02 1\1\GINC-CX1-7-34-2\SP\RmPW1PW91\6-31G(d,p)\C10H18\SCAN-USER-1\13-Mar- 2013\0\\# mpw1pw91/6-31G(d,p) NMR SCRF=(CPCM,Solvent=chloroform)\\[No Title]\\0,1\C,0,1.45934871,1.39988361,-0.164853\C,0,2.30305978,0.10973 644,-0.22886024\C,0,1.50956331,-1.00981453,-0.86446937\C,0,0.18822853, -0.9721053,-1.0677912\C,0,-0.70967681,0.18233101,-0.67762627\C,0,0.018 72113,1.13045825,0.29435667\C,0,2.85737338,-0.31185635,1.14711944\C,0, -2.09233796,-0.32461164,-0.17434441\C,0,-2.00478749,-1.1909539,1.09197 768\C,0,-3.09420299,0.82392212,0.01347937\H,0,1.43215915,1.85651879,-1 .16306583\H,0,1.94083329,2.12783819,0.49924162\H,0,3.17345586,0.305661 68,-0.87260981\H,0,2.0713,-1.89341253,-1.1673719\H,0,-0.29794433,-1.81 891735,-1.55350194\H,0,-0.92322116,0.7538464,-1.59752203\H,0,-0.527134 46,2.07622059,0.37983949\H,0,0.03525864,0.68884931,1.29811642\H,0,3.43 390523,-1.2402747,1.071698\H,0,3.5172027,0.46172158,1.55528659\H,0,2.0 4881034,-0.48410526,1.86527998\H,0,-2.4818467,-0.96686935,-0.97854812\ H,0,-1.284896,-2.00672902,0.97157708\H,0,-2.97998845,-1.63357768,1.321 81576\H,0,-1.70066257,-0.60319295,1.96504557\H,0,-3.17283086,1.4379922 4,-0.89081599\H,0,-4.09240951,0.43470637,0.24146515\H,0,-2.80372864,1. 48178544,0.84013785\\Version=EM64L-G09RevC.01\State=1-A\HF=-391.839223 3\RMSD=3.519e-09\Dipole=-0.0083085,0.0978878,0.0022406\Quadrupole=1.05 85552,-0.0202509,-1.0383043,0.1653102,0.3850697,0.5440967\PG=C01 [X(C1 0H18)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 16 minutes 58.8 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 16:36:42 2013.