Entering Link 1 = C:\G09W\l1.exe PID= 5364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Mar-2014 ****************************************** -------------------------------------------- # nmr=giao rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.94293 0.70437 0.50129 C -0.80777 -1.05292 -0.55698 C 0.75884 0.11152 1.3639 C 1.40062 1.17286 0.66595 C 1.94265 0.7047 -0.50115 C 1.88785 -0.79951 -0.4912 C 0.80794 -1.05313 0.55665 H 0.30179 0.18892 2.34243 C -0.75866 0.11205 -1.36376 C -1.40074 1.17305 -0.66549 H -0.30159 0.18989 -2.34223 H -1.40024 2.21025 -0.98676 C -1.8878 -0.79982 0.49087 H -1.70585 -1.26624 1.46394 H -2.84481 -1.20046 0.11423 H 0.70972 -2.04246 0.99936 H -0.7095 -2.04204 -1.00012 H -2.48182 1.28913 1.23842 H 2.84495 -1.20007 -0.1147 H 1.70595 -1.26568 -1.4644 H 1.40001 2.20994 0.98759 H 2.48134 1.28982 -1.23814 Bq 0.29604 -0.32232 -0.46631 Bq 0.58551 -1.00522 -1.13703 Bq 0.00657 0.36057 0.20441 Bq -0.2829 1.04347 0.87512 Bq 0.87498 -1.68811 -1.80775 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 23 0 0 0.296041 -0.322323 -0.466311 24 0 0 0.585511 -1.005218 -1.137028 25 0 0 0.006570 0.360571 0.204407 26 0 0 -0.282901 1.043465 0.875125 27 0 0 0.874982 -1.688112 -1.807746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344475 0.000000 3 C 2.897439 2.738605 0.000000 4 C 3.380224 3.365506 1.423196 0.000000 5 C 4.012803 3.264528 2.287293 1.369339 0.000000 6 C 4.233386 2.708304 2.355004 2.338087 1.505246 7 C 3.264839 1.962318 1.417910 2.306133 2.344452 8 H 2.948601 3.343622 1.082771 2.232973 3.323311 9 C 2.287301 1.417906 3.121368 3.147617 2.896956 10 C 1.369306 2.306144 3.147871 3.101667 3.380028 11 H 3.323295 2.233368 3.855659 3.593451 2.948084 12 H 2.185506 3.344242 3.819934 3.413560 3.698291 13 C 1.505243 1.525938 2.932135 3.838727 4.233202 14 H 2.205953 2.221741 2.825406 4.029414 4.588869 15 H 2.142797 2.149841 4.033519 4.894970 5.189228 16 H 3.850937 2.388337 2.185161 3.305576 3.364306 17 H 3.364275 1.088301 3.518865 4.190939 3.850640 18 H 1.084296 3.392790 3.450272 3.926137 4.789940 19 H 5.189428 3.682346 2.873742 2.885534 2.142812 20 H 4.589049 2.680952 3.285266 3.252397 2.205963 21 H 3.698437 4.231573 2.226231 1.085813 2.185535 22 H 4.789835 4.095199 3.335571 2.192527 1.084296 23 Bq 2.646381 1.326797 1.937030 2.176621 1.940955 24 Bq 3.464070 1.509959 2.744412 2.942643 2.273758 25 Bq 2.001720 1.800223 1.404412 1.678157 2.089171 26 Bq 1.735060 2.592531 1.480764 1.701394 2.638554 27 Bq 4.358467 2.190790 3.648494 3.818458 2.927908 6 7 8 9 10 6 C 0.000000 7 C 1.525942 0.000000 8 H 3.394410 2.233356 0.000000 9 C 2.931942 2.738581 3.855679 0.000000 10 C 3.838774 3.365674 3.593702 1.423223 0.000000 11 H 3.032965 3.343599 4.723357 1.082764 2.232977 12 H 4.485057 4.231756 4.250426 2.226249 1.085813 13 C 3.901276 2.708412 3.033175 2.355021 2.338081 14 H 4.117652 2.680997 2.630560 3.285229 3.252338 15 H 4.788045 3.682399 4.098332 2.873877 2.885625 16 H 2.270390 1.088312 2.636152 3.518857 4.191093 17 H 2.923881 2.388322 4.143966 2.185123 3.305538 18 H 5.142758 4.095545 3.190261 3.335582 2.192503 19 H 1.103742 2.149817 3.799269 4.033335 4.894993 20 H 1.094306 2.221758 4.310386 2.825345 4.029541 21 H 3.388456 3.344231 2.669497 3.819659 3.413501 22 H 2.296835 3.392772 4.333922 3.449709 3.925826 23 Bq 1.661981 1.357409 2.854891 1.451370 2.270434 24 Bq 1.468158 1.708890 3.689588 1.762520 2.985360 25 Bq 2.317083 1.662774 2.165120 1.762520 1.843194 26 Bq 3.158412 2.384758 1.795853 2.471129 1.907841 27 Bq 1.883825 2.449091 4.590829 2.471129 3.830128 11 12 13 14 15 11 H 0.000000 12 H 2.669491 0.000000 13 C 3.394415 3.388453 0.000000 14 H 4.310358 4.264418 1.094307 0.000000 15 H 3.799374 3.864174 1.103742 1.767280 0.000000 16 H 4.143955 5.146075 2.924002 2.579402 3.758606 17 H 2.636131 4.308044 2.270357 2.768776 2.551390 18 H 4.333907 2.640010 2.296826 2.680095 2.755647 19 H 4.098123 5.514741 4.788093 4.817291 5.694371 20 H 2.630500 4.686007 4.117660 4.496168 4.817238 21 H 4.250146 3.426280 4.484982 4.685841 5.514712 22 H 3.189604 3.997130 5.142512 5.600644 6.033098 23 Bq 2.034357 3.092270 2.431737 2.936733 3.312567 24 Bq 1.915137 3.782193 2.968078 3.476130 3.656622 25 Bq 2.570889 2.611374 2.239911 2.676811 3.251972 26 Bq 3.328713 2.465039 2.474077 2.776010 3.489633 27 Bq 2.279668 4.587793 3.702112 4.188384 4.215290 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.619799 4.387347 0.000000 19 H 2.551468 3.758592 6.033366 0.000000 20 H 2.768744 2.579283 5.600863 1.767285 0.000000 21 H 4.308084 5.145905 3.997418 3.864077 4.264482 22 H 4.387382 4.619458 5.546734 2.755692 2.680112 23 Bq 2.297431 2.062398 3.635843 2.718643 1.968237 24 Bq 2.378118 1.664572 4.507244 2.487609 1.195995 25 Bq 2.626963 2.781398 2.850168 3.254819 2.884010 26 Bq 3.244022 3.635775 2.242222 3.974503 3.842013 27 Bq 2.834202 1.813315 5.423205 2.642986 0.993403 21 22 23 24 25 21 H 0.000000 22 H 2.640034 0.000000 23 Bq 3.121687 2.823164 0.000000 24 Bq 3.938864 2.978519 1.000000 0.000000 25 Bq 2.444424 3.011467 1.000000 2.000000 0.000000 26 Bq 2.050729 3.488210 2.000000 3.000000 1.000000 27 Bq 4.825388 3.431166 2.000000 1.000000 3.000000 26 27 26 Bq 0.000000 27 Bq 4.000000 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C10H12 Framework group C1[X(C10H12)] NUMDOF-- NAT= 22 NAtoms= 27 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3861172 1.2977179 1.2398819 Standard basis: 6-31G(d) (6D, 7F) Warning: center 23 has no basis functions! Warning: center 24 has no basis functions! Warning: center 25 has no basis functions! Warning: center 26 has no basis functions! Warning: center 27 has no basis functions! Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6911790212 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 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= 402 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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171241900 A.U. after 15 cycles Convg = 0.6210D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 174 NOA= 36 NOB= 36 NVA= 138 NVB= 138 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 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= 27. 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= 1.66D-13 3.33D-08 XBig12= 1.37D+01 1.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-13 3.33D-08 XBig12= 3.03D-02 1.30D-01. 3 vectors produced by pass 2 Test12= 1.66D-13 3.33D-08 XBig12= 1.47D-04 5.41D-03. 3 vectors produced by pass 3 Test12= 1.66D-13 3.33D-08 XBig12= 4.78D-07 2.24D-04. 3 vectors produced by pass 4 Test12= 1.66D-13 3.33D-08 XBig12= 9.91D-10 8.09D-06. 3 vectors produced by pass 5 Test12= 1.66D-13 3.33D-08 XBig12= 1.89D-12 3.52D-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 = 70.0539 Anisotropy = 131.3407 XX= 132.6358 YX= 27.5392 ZX= 45.8646 XY= 26.6812 YY= 11.3686 ZY= -21.5858 XZ= 44.9601 YZ= -12.5178 ZZ= 66.1574 Eigenvalues: -5.7529 58.3003 157.6144 2 C Isotropic = 99.8365 Anisotropy = 97.4684 XX= 140.9957 YX= 43.1058 ZX= 23.8357 XY= 19.1350 YY= 80.1945 ZY= -14.4582 XZ= 42.3380 YZ= 12.4322 ZZ= 78.3193 Eigenvalues: 54.3476 80.3465 164.8155 3 C Isotropic = 86.6440 Anisotropy = 112.8697 XX= 142.8446 YX= 12.4435 ZX= 49.2019 XY= -12.9636 YY= 82.8419 ZY= -6.0141 XZ= 48.3478 YZ= -22.0676 ZZ= 34.2454 Eigenvalues: 13.1186 84.9229 161.8904 4 C Isotropic = 57.8957 Anisotropy = 153.2550 XX= 123.4536 YX= -28.2262 ZX= 55.8977 XY= -20.1825 YY= -18.9438 ZY= -19.7567 XZ= 50.8035 YZ= -2.2878 ZZ= 69.1774 Eigenvalues: -23.0107 36.6321 160.0657 5 C Isotropic = 70.0552 Anisotropy = 131.3442 XX= 132.6725 YX= -27.5322 ZX= 45.8244 XY= -26.6682 YY= 11.3640 ZY= 21.5715 XZ= 44.9483 YZ= 12.5118 ZZ= 66.1292 Eigenvalues: -5.7392 58.2868 157.6180 6 C Isotropic = 148.8738 Anisotropy = 21.4724 XX= 161.2874 YX= 4.9874 ZX= -3.3900 XY= 3.8175 YY= 145.6538 ZY= 0.6459 XZ= -6.5444 YZ= 4.7709 ZZ= 139.6802 Eigenvalues: 137.0050 146.4276 163.1888 7 C Isotropic = 99.8197 Anisotropy = 97.4914 XX= 140.9945 YX= -43.1268 ZX= 23.8144 XY= -19.1596 YY= 80.1640 ZY= 14.4643 XZ= 42.3286 YZ= -12.4458 ZZ= 78.3004 Eigenvalues: 54.3286 80.3165 164.8139 8 H Isotropic = 26.0293 Anisotropy = 6.0963 XX= 25.4383 YX= -0.8537 ZX= -0.7963 XY= -0.5750 YY= 23.3230 ZY= 1.8598 XZ= 2.8613 YZ= 2.2426 ZZ= 29.3266 Eigenvalues: 22.3637 25.6308 30.0935 9 C Isotropic = 86.6538 Anisotropy = 112.8466 XX= 142.8353 YX= -12.4646 ZX= 49.2025 XY= 12.9454 YY= 82.8567 ZY= 6.0377 XZ= 48.3486 YZ= 22.0977 ZZ= 34.2694 Eigenvalues: 13.1262 84.9503 161.8849 10 C Isotropic = 57.8998 Anisotropy = 153.2406 XX= 123.4298 YX= 28.2297 ZX= 55.9027 XY= 20.1865 YY= -18.9406 ZY= 19.7221 XZ= 50.8143 YZ= 2.2557 ZZ= 69.2101 Eigenvalues: -23.0072 36.6463 160.0602 11 H Isotropic = 26.0290 Anisotropy = 6.0971 XX= 25.4382 YX= 0.8557 ZX= -0.7944 XY= 0.5752 YY= 23.3232 ZY= -1.8599 XZ= 2.8620 YZ= -2.2462 ZZ= 29.3255 Eigenvalues: 22.3618 25.6314 30.0937 12 H Isotropic = 26.6404 Anisotropy = 5.0152 XX= 26.2468 YX= -1.2309 ZX= 0.3761 XY= -3.5262 YY= 27.2801 ZY= -1.9743 XZ= 0.5674 YZ= -1.5240 ZZ= 26.3943 Eigenvalues: 24.0370 25.9004 29.9839 13 C Isotropic = 148.8748 Anisotropy = 21.4760 XX= 161.2901 YX= -4.9886 ZX= -3.3905 XY= -3.8188 YY= 145.6524 ZY= -0.6417 XZ= -6.5444 YZ= -4.7672 ZZ= 139.6819 Eigenvalues: 137.0088 146.4235 163.1921 14 H Isotropic = 31.1448 Anisotropy = 10.0046 XX= 31.1985 YX= 2.3683 ZX= -3.0046 XY= 1.9635 YY= 29.2222 ZY= -4.4471 XZ= -2.2609 YZ= -4.7080 ZZ= 33.0137 Eigenvalues: 26.1341 29.4857 37.8146 15 H Isotropic = 30.9044 Anisotropy = 14.7183 XX= 38.0602 YX= 6.6960 ZX= -0.2141 XY= 4.5444 YY= 28.7423 ZY= 0.1269 XZ= 0.8992 YZ= 0.6449 ZZ= 25.9107 Eigenvalues: 25.7704 26.2263 40.7166 16 H Isotropic = 27.9210 Anisotropy = 8.8698 XX= 26.0783 YX= -2.7788 ZX= 2.2880 XY= -1.1946 YY= 31.0211 ZY= -2.1848 XZ= 1.3598 YZ= -4.7636 ZZ= 26.6637 Eigenvalues: 24.3222 25.6067 33.8342 17 H Isotropic = 27.9225 Anisotropy = 8.8709 XX= 26.0786 YX= 2.7760 ZX= 2.2879 XY= 1.1952 YY= 31.0219 ZY= 2.1862 XZ= 1.3600 YZ= 4.7659 ZZ= 26.6669 Eigenvalues: 24.3233 25.6076 33.8364 18 H Isotropic = 26.3896 Anisotropy = 5.1710 XX= 28.2722 YX= -2.6491 ZX= -1.8294 XY= -1.6680 YY= 25.2547 ZY= -0.0239 XZ= -0.7346 YZ= 0.9799 ZZ= 25.6421 Eigenvalues: 24.1059 25.2260 29.8370 19 H Isotropic = 30.9055 Anisotropy = 14.7198 XX= 38.0632 YX= -6.6952 ZX= -0.2169 XY= -4.5449 YY= 28.7420 ZY= -0.1254 XZ= 0.8965 YZ= -0.6426 ZZ= 25.9112 Eigenvalues: 25.7714 26.2263 40.7187 20 H Isotropic = 31.1458 Anisotropy = 10.0068 XX= 31.1987 YX= -2.3676 ZX= -3.0066 XY= -1.9638 YY= 29.2213 ZY= 4.4474 XZ= -2.2625 YZ= 4.7066 ZZ= 33.0175 Eigenvalues: 26.1352 29.4852 37.8171 21 H Isotropic = 26.6400 Anisotropy = 5.0151 XX= 26.2449 YX= 1.2295 ZX= 0.3760 XY= 3.5264 YY= 27.2788 ZY= 1.9744 XZ= 0.5701 YZ= 1.5250 ZZ= 26.3963 Eigenvalues: 24.0368 25.8998 29.9835 22 H Isotropic = 26.3890 Anisotropy = 5.1724 XX= 28.2716 YX= 2.6514 ZX= -1.8296 XY= 1.6688 YY= 25.2552 ZY= 0.0229 XZ= -0.7322 YZ= -0.9803 ZZ= 25.6402 Eigenvalues: 24.1052 25.2246 29.8373 23 Bq Isotropic = 22.9788 Anisotropy = 28.8879 XX= 41.1342 YX= -9.1852 ZX= -5.1122 XY= -1.3566 YY= 12.2108 ZY= -2.3942 XZ= 0.7602 YZ= 2.4127 ZZ= 15.5914 Eigenvalues: 11.2477 15.4513 42.2374 24 Bq Isotropic = 6.9719 Anisotropy = 22.1265 XX= 19.5017 YX= -8.5412 ZX= -5.0565 XY= -3.2653 YY= -4.9583 ZY= 3.9184 XZ= 0.5585 YZ= 8.1030 ZZ= 6.3723 Eigenvalues: -8.3209 7.5136 21.7229 25 Bq Isotropic = 21.7279 Anisotropy = 20.0579 XX= 35.0822 YX= 1.0830 ZX= 1.9501 XY= -0.5294 YY= 20.4433 ZY= 0.5915 XZ= -3.0554 YZ= -1.6287 ZZ= 9.6582 Eigenvalues: 9.6220 20.4620 35.0998 26 Bq Isotropic = 12.7902 Anisotropy = 13.6439 XX= 21.3864 YX= -0.3700 ZX= 2.5977 XY= -2.1069 YY= 15.4112 ZY= 9.1626 XZ= 3.0833 YZ= -2.6157 ZZ= 1.5729 Eigenvalues: 0.3960 16.0884 21.8861 27 Bq Isotropic = 1.9324 Anisotropy = 8.3531 XX= 3.1751 YX= -0.7879 ZX= -0.9456 XY= 0.9605 YY= -0.4280 ZY= 5.3640 XZ= -0.3213 YZ= 6.4171 ZZ= 3.0501 Eigenvalues: -4.8559 3.1520 7.5011 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. ********************************************************************** Alpha occ. eigenvalues -- -10.18897 -10.18896 -10.18107 -10.18107 -10.17651 Alpha occ. eigenvalues -- -10.17651 -10.17330 -10.17328 -10.17152 -10.17151 Alpha occ. eigenvalues -- -0.85673 -0.82967 -0.70913 -0.69760 -0.68339 Alpha occ. eigenvalues -- -0.67487 -0.55236 -0.54264 -0.52423 -0.50876 Alpha occ. eigenvalues -- -0.50711 -0.49236 -0.44326 -0.41434 -0.38416 Alpha occ. eigenvalues -- -0.37175 -0.36505 -0.36121 -0.35582 -0.35147 Alpha occ. eigenvalues -- -0.34874 -0.33355 -0.30783 -0.25357 -0.25078 Alpha occ. eigenvalues -- -0.16822 Alpha virt. eigenvalues -- -0.02977 0.04303 0.05054 0.10052 0.12817 Alpha virt. eigenvalues -- 0.13826 0.14804 0.14973 0.15946 0.16444 Alpha virt. eigenvalues -- 0.17326 0.17762 0.18195 0.19673 0.19842 Alpha virt. eigenvalues -- 0.21690 0.22958 0.23885 0.24160 0.24711 Alpha virt. eigenvalues -- 0.30824 0.33746 0.37078 0.37422 0.41722 Alpha virt. eigenvalues -- 0.43232 0.49662 0.51855 0.53867 0.56218 Alpha virt. eigenvalues -- 0.56336 0.57995 0.58248 0.59378 0.59507 Alpha virt. eigenvalues -- 0.60158 0.62447 0.62948 0.63770 0.66307 Alpha virt. eigenvalues -- 0.67870 0.70189 0.71999 0.72049 0.73681 Alpha virt. eigenvalues -- 0.78577 0.79422 0.80779 0.83611 0.83778 Alpha virt. eigenvalues -- 0.84910 0.85569 0.85718 0.85775 0.86819 Alpha virt. eigenvalues -- 0.87268 0.88426 0.90484 0.92821 0.93271 Alpha virt. eigenvalues -- 0.93362 0.96542 0.97436 0.98798 1.00450 Alpha virt. eigenvalues -- 1.08328 1.13359 1.16964 1.17931 1.21328 Alpha virt. eigenvalues -- 1.26751 1.28332 1.33686 1.36752 1.39297 Alpha virt. eigenvalues -- 1.42929 1.43034 1.47630 1.47796 1.52602 Alpha virt. eigenvalues -- 1.52738 1.55700 1.59798 1.63397 1.66462 Alpha virt. eigenvalues -- 1.71015 1.71172 1.82810 1.84373 1.89276 Alpha virt. eigenvalues -- 1.89753 1.96270 1.96681 1.99465 2.03458 Alpha virt. eigenvalues -- 2.05003 2.05925 2.08648 2.10625 2.12353 Alpha virt. eigenvalues -- 2.13415 2.16347 2.17116 2.22198 2.26836 Alpha virt. eigenvalues -- 2.27627 2.30984 2.32020 2.37698 2.40276 Alpha virt. eigenvalues -- 2.42366 2.43785 2.46769 2.49418 2.50821 Alpha virt. eigenvalues -- 2.54354 2.63253 2.65133 2.66961 2.67656 Alpha virt. eigenvalues -- 2.68341 2.70231 2.72971 2.73095 2.94033 Alpha virt. eigenvalues -- 2.95404 2.97987 2.98911 4.08388 4.17732 Alpha virt. eigenvalues -- 4.20256 4.35095 4.37013 4.41684 4.49794 Alpha virt. eigenvalues -- 4.61985 4.63958 4.66403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018370 -0.076560 0.040622 -0.004814 -0.001792 0.000125 2 C -0.076560 5.090347 -0.034994 -0.009280 -0.008609 -0.022838 3 C 0.040622 -0.034994 4.980467 0.492184 -0.047129 -0.073713 4 C -0.004814 -0.009280 0.492184 4.802497 0.596817 -0.055896 5 C -0.001792 -0.008609 -0.047129 0.596817 5.018418 0.376127 6 C 0.000125 -0.022838 -0.073713 -0.055896 0.376127 5.079507 7 C -0.008600 0.133275 0.515080 -0.036899 -0.076556 0.373891 8 H 0.001296 -0.000628 0.363821 -0.043344 0.006071 0.006518 9 C -0.047123 0.515085 -0.042639 0.009275 0.040657 -0.007902 10 C 0.596877 -0.036894 0.009271 -0.005119 -0.004818 -0.000348 11 H 0.006069 -0.050881 -0.000055 -0.000242 0.001293 0.000283 12 H -0.055344 0.006477 0.000216 0.000418 -0.000127 -0.000017 13 C 0.376122 0.373898 -0.007900 -0.000348 0.000125 0.002465 14 H -0.030632 -0.036663 -0.001403 0.000397 0.000015 0.000296 15 H -0.034534 -0.028313 0.001554 -0.000052 -0.000045 -0.000078 16 H 0.000089 -0.021725 -0.042587 0.006792 0.004628 -0.042393 17 H 0.004628 0.360891 0.002554 0.000074 0.000090 -0.002771 18 H 0.363536 0.004654 -0.001940 0.000094 0.000012 -0.000002 19 H -0.000045 0.003740 0.000091 -0.003452 -0.034534 0.345406 20 H 0.000015 -0.003291 0.005516 0.004086 -0.030634 0.360365 21 H -0.000127 -0.000038 -0.051935 0.365138 -0.055344 0.007794 22 H 0.000012 0.000206 0.006851 -0.041496 0.363537 -0.048853 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.008600 0.001296 -0.047123 0.596877 0.006069 -0.055344 2 C 0.133275 -0.000628 0.515085 -0.036894 -0.050881 0.006477 3 C 0.515080 0.363821 -0.042639 0.009271 -0.000055 0.000216 4 C -0.036899 -0.043344 0.009275 -0.005119 -0.000242 0.000418 5 C -0.076556 0.006071 0.040657 -0.004818 0.001293 -0.000127 6 C 0.373891 0.006518 -0.007902 -0.000348 0.000283 -0.000017 7 C 5.090351 -0.050883 -0.034997 -0.009274 -0.000627 -0.000038 8 H -0.050883 0.596444 -0.000056 -0.000241 -0.000004 -0.000016 9 C -0.034997 -0.000056 4.980476 0.492145 0.363820 -0.051935 10 C -0.009274 -0.000241 0.492145 4.802469 -0.043340 0.365136 11 H -0.000627 -0.000004 0.363820 -0.043340 0.596434 -0.003037 12 H -0.000038 -0.000016 -0.051935 0.365136 -0.003037 0.614689 13 C -0.022833 0.000284 -0.073717 -0.055894 0.006518 0.007794 14 H -0.003292 0.001165 0.005515 0.004085 -0.000144 -0.000135 15 H 0.003739 0.000026 0.000093 -0.003453 -0.000199 -0.000192 16 H 0.360885 -0.003363 0.002555 0.000074 -0.000051 0.000004 17 H -0.021724 -0.000051 -0.042587 0.006791 -0.003363 -0.000133 18 H 0.000206 0.000064 0.006850 -0.041494 -0.000150 -0.004141 19 H -0.028314 -0.000199 0.001555 -0.000052 0.000026 -0.000001 20 H -0.036661 -0.000144 -0.001404 0.000397 0.001165 0.000003 21 H 0.006477 -0.003037 0.000216 0.000418 -0.000016 0.000104 22 H 0.004654 -0.000150 -0.001943 0.000095 0.000064 0.000020 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.376122 -0.030632 -0.034534 0.000089 0.004628 0.363536 2 C 0.373898 -0.036663 -0.028313 -0.021725 0.360891 0.004654 3 C -0.007900 -0.001403 0.001554 -0.042587 0.002554 -0.001940 4 C -0.000348 0.000397 -0.000052 0.006792 0.000074 0.000094 5 C 0.000125 0.000015 -0.000045 0.004628 0.000090 0.000012 6 C 0.002465 0.000296 -0.000078 -0.042393 -0.002771 -0.000002 7 C -0.022833 -0.003292 0.003739 0.360885 -0.021724 0.000206 8 H 0.000284 0.001165 0.000026 -0.003363 -0.000051 0.000064 9 C -0.073717 0.005515 0.000093 0.002555 -0.042587 0.006850 10 C -0.055894 0.004085 -0.003453 0.000074 0.006791 -0.041494 11 H 0.006518 -0.000144 -0.000199 -0.000051 -0.003363 -0.000150 12 H 0.007794 -0.000135 -0.000192 0.000004 -0.000133 -0.004141 13 C 5.079509 0.360364 0.345407 -0.002769 -0.042396 -0.048855 14 H 0.360364 0.595827 -0.037241 0.002560 0.000208 -0.000868 15 H 0.345407 -0.037241 0.598655 -0.000105 -0.000932 0.000730 16 H -0.002769 0.002560 -0.000105 0.608385 -0.002431 0.000004 17 H -0.042396 0.000208 -0.000932 -0.002431 0.608378 -0.000137 18 H -0.048855 -0.000868 0.000730 0.000004 -0.000137 0.598669 19 H -0.000078 -0.000009 0.000000 -0.000930 -0.000105 0.000000 20 H 0.000296 -0.000006 -0.000009 0.000207 0.002561 0.000000 21 H -0.000017 0.000003 -0.000001 -0.000133 0.000004 0.000020 22 H -0.000002 0.000000 0.000000 -0.000137 0.000004 0.000000 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000045 0.000015 -0.000127 0.000012 0.000000 0.000000 2 C 0.003740 -0.003291 -0.000038 0.000206 0.000000 0.000000 3 C 0.000091 0.005516 -0.051935 0.006851 0.000000 0.000000 4 C -0.003452 0.004086 0.365138 -0.041496 0.000000 0.000000 5 C -0.034534 -0.030634 -0.055344 0.363537 0.000000 0.000000 6 C 0.345406 0.360365 0.007794 -0.048853 0.000000 0.000000 7 C -0.028314 -0.036661 0.006477 0.004654 0.000000 0.000000 8 H -0.000199 -0.000144 -0.003037 -0.000150 0.000000 0.000000 9 C 0.001555 -0.001404 0.000216 -0.001943 0.000000 0.000000 10 C -0.000052 0.000397 0.000418 0.000095 0.000000 0.000000 11 H 0.000026 0.001165 -0.000016 0.000064 0.000000 0.000000 12 H -0.000001 0.000003 0.000104 0.000020 0.000000 0.000000 13 C -0.000078 0.000296 -0.000017 -0.000002 0.000000 0.000000 14 H -0.000009 -0.000006 0.000003 0.000000 0.000000 0.000000 15 H 0.000000 -0.000009 -0.000001 0.000000 0.000000 0.000000 16 H -0.000930 0.000207 -0.000133 -0.000137 0.000000 0.000000 17 H -0.000105 0.002561 0.000004 0.000004 0.000000 0.000000 18 H 0.000000 0.000000 0.000020 0.000000 0.000000 0.000000 19 H 0.598651 -0.037240 -0.000192 0.000729 0.000000 0.000000 20 H -0.037240 0.595832 -0.000135 -0.000868 0.000000 0.000000 21 H -0.000192 -0.000135 0.614685 -0.004141 0.000000 0.000000 22 H 0.000729 -0.000868 -0.004141 0.598672 0.000000 0.000000 23 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 Bq 0.000000 0.000000 0.000000 24 Bq 0.000000 0.000000 0.000000 25 Bq 0.000000 0.000000 0.000000 26 Bq 0.000000 0.000000 0.000000 27 Bq 0.000000 0.000000 0.000000 Mulliken atomic charges: 1 1 C -0.148189 2 C -0.157858 3 C -0.113931 4 C -0.076830 5 C -0.148200 6 C -0.297966 7 C -0.157860 8 H 0.126428 9 C -0.113938 10 C -0.076830 11 H 0.126436 12 H 0.120256 13 C -0.297974 14 H 0.139956 15 H 0.154948 16 H 0.130443 17 H 0.130448 18 H 0.122750 19 H 0.154951 20 H 0.139952 21 H 0.120259 22 H 0.122749 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025439 2 C -0.027410 3 C 0.012497 4 C 0.043428 5 C -0.025451 6 C -0.143014 7 C -0.027417 9 C 0.012498 10 C 0.043426 13 C -0.003070 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.139952 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1189.7169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4142 Z= -0.0002 Tot= 0.4142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9492 YY= -56.4450 ZZ= -58.4987 XY= 0.0004 XZ= -3.0627 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3182 YY= 2.1859 ZZ= 0.1323 XY= 0.0004 XZ= -3.0627 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 2.5838 ZZZ= 0.0004 XYY= -0.0002 XXY= -1.3062 XXZ= 0.0000 XZZ= -0.0002 YZZ= 1.2792 YYZ= -0.0005 XYZ= -0.5968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.7975 YYYY= -384.5120 ZZZZ= -339.0835 XXXY= 0.0006 XXXZ= -22.4664 YYYX= -0.0001 YYYZ= 0.0009 ZZZX= -12.6229 ZZZY= -0.0002 XXYY= -207.2667 XXZZ= -210.3681 YYZZ= -120.7062 XXYZ= 0.0029 YYXZ= -0.0529 ZZXY= 0.0029 N-N= 5.186911790212D+02 E-N=-1.935798046041D+03 KE= 3.843576939887D+02 1|1|UNPC-JAKE-PC|SP|RB3LYP|6-31G(d)|C10H12|JAKE|16-Mar-2014|0||# nmr=g iao rb3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0,-1 .942929,0.704373,0.501286|C,0,-0.807773,-1.052916,-0.556976|C,0,0.7588 41,0.111515,1.363904|C,0,1.40062,1.172863,0.665945|C,0,1.942647,0.7047 01,-0.501154|C,0,1.887848,-0.799514,-0.491201|C,0,0.807943,-1.053128,0 .556646|H,0,0.301789,0.188917,2.342426|C,0,-0.758655,0.11205,-1.363759 |C,0,-1.400739,1.173048,-0.665493|H,0,-0.30159,0.18989,-2.342233|H,0,- 1.400238,2.210246,-0.986756|C,0,-1.887796,-0.799824,0.49087|H,0,-1.705 849,-1.266243,1.463936|H,0,-2.844813,-1.200455,0.114228|H,0,0.709718,- 2.042463,0.999356|H,0,-0.709499,-2.042041,-1.000115|H,0,-2.481816,1.28 9129,1.238415|H,0,2.844954,-1.200067,-0.114703|H,0,1.705954,-1.265684, -1.464395|H,0,1.400005,2.209943,0.987587|H,0,2.481342,1.289816,-1.2381 39|Bq,0,0.2960405,-0.32232325,-0.46631075|Bq,0,0.5855111,-1.00521756,- 1.13702838|Bq,0,0.0065699,0.36057106,0.20440688|Bq,0,-0.2829007,1.0434 6537,0.8751245|Bq,0,0.8749817,-1.68811187,-1.807746||Version=IA32W-G09 RevB.01|HF=-388.1712419|RMSD=6.210e-009|Dipole=-0.0000152,-0.1629768,- 0.0000788|Quadrupole=-1.7235432,1.6251993,0.0983439,0.0003277,-2.27701 04,0.000095|PG=C01 [X(C10H12)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 11:27:38 2014.