Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040966/Gau-36611.inp" -scrdir="/home/scan-user-1/run/10040966/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 36612. 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: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.490064.cx1/rwf ------------------------------------------------------------ # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0231 0.70414 -0.70206 H 2.61756 1.24998 -1.42775 C 2.02371 -0.7022 -0.70298 H 2.61851 -1.24654 -1.42954 C 1.09481 -1.35478 0.1002 H 0.93559 -2.42856 0.00646 C 1.09334 1.35483 0.10179 H 0.93361 2.42871 0.00969 C -0.62821 -0.69985 -0.99683 H -0.36774 -1.41558 -1.75317 C -0.6283 0.701 -0.99583 H -0.36844 1.41758 -1.75167 C 0.70272 0.7695 1.43491 H 1.42128 1.14118 2.19511 H -0.28884 1.15866 1.74207 C 0.70357 -0.77147 1.43399 H 1.42262 -1.14324 2.1937 H -0.28753 -1.16211 1.74071 O -1.69759 1.16491 -0.1981 O -1.69706 -1.16514 -0.19949 C -2.36114 -0.00058 0.35929 H -2.21776 -0.00121 1.44745 H -3.40321 -0.0006 0.01272 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085341 0.000000 3 C 1.406339 2.165406 0.000000 4 H 2.165387 2.496525 1.085354 0.000000 5 C 2.396766 3.382042 1.390616 2.161831 0.000000 6 H 3.390942 4.291585 2.160470 2.508290 1.089562 7 C 1.390694 2.161884 2.396795 3.382052 2.709613 8 H 2.160497 2.508259 3.390995 4.291596 3.788005 9 C 3.014554 3.810851 2.668152 3.320744 2.145039 10 H 3.363659 4.015367 2.707553 3.008490 2.361720 11 C 2.667630 3.320175 3.014611 3.810880 2.897688 12 H 2.707430 3.008195 3.363867 4.015370 3.640943 13 C 2.512831 3.477406 2.912302 3.992468 2.539241 14 H 2.991113 3.816813 3.487103 4.502519 3.274910 15 H 3.394911 4.301545 3.845641 4.929181 3.305691 16 C 2.912261 3.992392 2.512803 3.477425 1.507412 17 H 3.486946 4.502260 2.991084 3.816901 2.129543 18 H 3.845651 4.929193 3.394846 4.301482 2.153894 19 O 3.782832 4.487740 4.193929 5.095120 3.772963 20 O 4.193615 5.094844 3.783116 4.488192 2.814305 21 C 4.565600 5.435526 4.565919 5.435929 3.720829 22 H 4.806542 5.763042 4.806852 5.763464 3.823658 23 H 5.518373 6.315745 5.518688 6.316141 4.698254 6 7 8 9 10 6 H 0.000000 7 C 3.787882 0.000000 8 H 4.857275 1.089592 0.000000 9 C 2.537818 2.896963 3.638714 0.000000 10 H 2.412697 3.640170 4.424908 1.073400 0.000000 11 C 3.639298 2.143898 2.536853 1.400845 2.263047 12 H 4.425416 2.361361 2.412491 2.262907 2.833162 13 C 3.510312 1.507457 2.199442 3.137466 4.010530 14 H 4.215343 2.129601 2.582948 4.216426 5.032551 15 H 4.168899 2.153934 2.471545 3.327276 4.341621 16 C 2.199452 2.539264 3.510374 2.772656 3.423531 17 H 2.583263 3.274891 4.215196 3.818633 4.342506 18 H 2.471344 3.305737 4.169128 2.797118 3.503985 19 O 4.459649 2.813409 2.926357 2.293213 3.293278 20 O 2.927376 3.771917 4.458691 1.412334 2.060040 21 C 4.109506 3.719799 4.108413 2.308911 3.230850 22 H 4.232272 3.822703 4.231170 2.998208 3.958161 23 H 4.971942 4.697243 4.970871 3.034590 3.786111 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 C 2.772149 3.423692 0.000000 14 H 3.817938 4.342414 1.110128 0.000000 15 H 2.796567 3.504220 1.108593 1.769201 0.000000 16 C 3.137845 4.011178 1.540975 2.180059 2.192082 17 H 4.216704 5.033052 2.180045 2.284421 2.903759 18 H 3.328059 4.342586 2.192083 2.903733 2.320774 19 O 1.412432 2.060107 2.929936 3.931330 2.397677 20 O 2.293224 3.293160 3.488986 4.558209 3.339576 21 C 2.308963 3.230813 3.337249 4.356674 2.747793 22 H 2.998185 3.958192 3.020489 3.886734 2.269988 23 H 3.034724 3.786041 4.412972 5.416846 3.746177 16 17 18 19 20 16 C 0.000000 17 H 1.110137 0.000000 18 H 1.108587 1.769227 0.000000 19 O 3.489819 4.558939 3.340996 0.000000 20 O 2.930232 3.931952 2.398159 2.330041 0.000000 21 C 3.337925 4.357477 2.749066 1.452358 1.452385 22 H 3.021209 3.887610 2.271453 2.082842 2.082849 23 H 4.413605 5.417649 3.747335 2.076536 2.076560 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.098185 1.861111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999851 1.0978449 1.0232382 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4955089696 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=329173426. 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) = -500.499621945 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0094 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17099 -19.17096 -10.29395 -10.24172 -10.24120 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18106 -10.18086 -10.16720 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73429 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49295 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40684 -0.39898 Alpha occ. eigenvalues -- -0.38826 -0.38552 -0.37202 -0.35592 -0.34742 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31336 -0.27961 -0.20300 Alpha occ. eigenvalues -- -0.18441 Alpha virt. eigenvalues -- -0.00012 0.01688 0.07996 0.10680 0.11283 Alpha virt. eigenvalues -- 0.12072 0.12476 0.13249 0.14404 0.14627 Alpha virt. eigenvalues -- 0.16373 0.16800 0.17534 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20297 0.22835 0.23496 0.24211 0.25173 Alpha virt. eigenvalues -- 0.30801 0.31194 0.32586 0.35716 0.43451 Alpha virt. eigenvalues -- 0.46899 0.47318 0.48716 0.51054 0.51835 Alpha virt. eigenvalues -- 0.54053 0.54076 0.55055 0.56053 0.57137 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62792 0.64115 0.67546 Alpha virt. eigenvalues -- 0.68292 0.70208 0.71525 0.73884 0.76147 Alpha virt. eigenvalues -- 0.77036 0.78963 0.79360 0.79978 0.82182 Alpha virt. eigenvalues -- 0.83523 0.83811 0.84421 0.86195 0.86468 Alpha virt. eigenvalues -- 0.87178 0.87510 0.87974 0.90294 0.90821 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99397 0.99973 1.01847 Alpha virt. eigenvalues -- 1.02581 1.07834 1.08863 1.11294 1.17074 Alpha virt. eigenvalues -- 1.17632 1.21183 1.22005 1.27045 1.27311 Alpha virt. eigenvalues -- 1.33340 1.34018 1.36821 1.39069 1.39570 Alpha virt. eigenvalues -- 1.44398 1.44531 1.47319 1.49367 1.57976 Alpha virt. eigenvalues -- 1.58885 1.61621 1.66093 1.70211 1.70263 Alpha virt. eigenvalues -- 1.72154 1.72800 1.77001 1.80710 1.84709 Alpha virt. eigenvalues -- 1.85554 1.86995 1.89889 1.91281 1.91394 Alpha virt. eigenvalues -- 1.91753 1.92087 1.94472 1.94766 1.96212 Alpha virt. eigenvalues -- 1.99030 2.00950 2.02047 2.05296 2.06065 Alpha virt. eigenvalues -- 2.06309 2.06697 2.08340 2.13528 2.15161 Alpha virt. eigenvalues -- 2.21535 2.25507 2.26585 2.27569 2.28557 Alpha virt. eigenvalues -- 2.30292 2.32467 2.33994 2.36527 2.39041 Alpha virt. eigenvalues -- 2.39820 2.43139 2.43815 2.44544 2.45304 Alpha virt. eigenvalues -- 2.46769 2.47831 2.49601 2.50470 2.52960 Alpha virt. eigenvalues -- 2.55559 2.55573 2.58724 2.58914 2.60650 Alpha virt. eigenvalues -- 2.61886 2.62132 2.63839 2.69590 2.72017 Alpha virt. eigenvalues -- 2.72879 2.75373 2.76316 2.77370 2.80454 Alpha virt. eigenvalues -- 2.81261 2.83924 2.88995 2.89193 2.91823 Alpha virt. eigenvalues -- 2.95899 2.98219 3.06869 3.09744 3.10843 Alpha virt. eigenvalues -- 3.23882 3.25170 3.26127 3.27565 3.28236 Alpha virt. eigenvalues -- 3.33135 3.35190 3.37729 3.41072 3.47762 Alpha virt. eigenvalues -- 3.53477 3.68068 3.77212 4.08010 4.22001 Alpha virt. eigenvalues -- 4.26323 4.37027 4.41049 4.54297 4.54484 Alpha virt. eigenvalues -- 4.60770 4.68645 4.86212 5.12589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882289 0.378601 0.550082 -0.049008 -0.048954 0.007216 2 H 0.378601 0.653954 -0.048994 -0.007979 0.006127 -0.000143 3 C 0.550082 -0.048994 4.881898 0.378595 0.505273 -0.040297 4 H -0.049008 -0.007979 0.378595 0.653966 -0.051758 -0.008028 5 C -0.048954 0.006127 0.505273 -0.051758 5.001598 0.373936 6 H 0.007216 -0.000143 -0.040297 -0.008028 0.373936 0.641897 7 C 0.505094 -0.051758 -0.048900 0.006127 -0.025234 0.000176 8 H -0.040287 -0.008028 0.007217 -0.000143 0.000177 -0.000004 9 C -0.032318 0.000031 -0.034498 0.001016 0.159611 -0.014136 10 H 0.002435 0.000003 -0.006504 0.000637 -0.030465 -0.002126 11 C -0.034655 0.001014 -0.032277 0.000032 -0.013127 0.001967 12 H -0.006508 0.000640 0.002428 0.000003 0.001753 -0.000049 13 C -0.026347 0.005258 -0.029160 -0.000126 -0.037050 0.005473 14 H -0.006216 -0.000034 0.002146 0.000007 0.002091 -0.000133 15 H 0.004068 -0.000201 0.000965 0.000017 0.001874 -0.000180 16 C -0.029152 -0.000126 -0.026376 0.005258 0.373610 -0.048579 17 H 0.002146 0.000006 -0.006218 -0.000034 -0.038589 -0.001065 18 H 0.000966 0.000017 0.004067 -0.000201 -0.033823 -0.001381 19 O 0.001016 -0.000033 0.001010 0.000002 -0.000628 -0.000025 20 O 0.001012 0.000002 0.001009 -0.000033 -0.020239 0.001414 21 C -0.000138 0.000000 -0.000137 0.000000 0.000248 -0.000080 22 H -0.000072 0.000000 -0.000071 0.000000 0.000878 0.000016 23 H 0.000013 0.000000 0.000013 0.000000 -0.000126 0.000001 7 8 9 10 11 12 1 C 0.505094 -0.040287 -0.032318 0.002435 -0.034655 -0.006508 2 H -0.051758 -0.008028 0.000031 0.000003 0.001014 0.000640 3 C -0.048900 0.007217 -0.034498 -0.006504 -0.032277 0.002428 4 H 0.006127 -0.000143 0.001016 0.000637 0.000032 0.000003 5 C -0.025234 0.000177 0.159611 -0.030465 -0.013127 0.001753 6 H 0.000176 -0.000004 -0.014136 -0.002126 0.001967 -0.000049 7 C 5.001728 0.373928 -0.013157 0.001752 0.159766 -0.030535 8 H 0.373928 0.641896 0.001973 -0.000049 -0.014165 -0.002136 9 C -0.013157 0.001973 4.897887 0.394472 0.451459 -0.039755 10 H 0.001752 -0.000049 0.394472 0.581332 -0.039757 -0.001061 11 C 0.159766 -0.014165 0.451459 -0.039757 4.898031 0.394472 12 H -0.030535 -0.002136 -0.039755 -0.001061 0.394472 0.581428 13 C 0.373564 -0.048574 -0.018431 0.000304 -0.009635 0.001265 14 H -0.038562 -0.001072 0.000420 0.000007 0.002565 -0.000107 15 H -0.033843 -0.001374 0.001351 -0.000068 -0.012575 0.000720 16 C -0.037046 0.005473 -0.009590 0.001257 -0.018400 0.000303 17 H 0.002093 -0.000133 0.002562 -0.000107 0.000419 0.000007 18 H 0.001872 -0.000180 -0.012573 0.000718 0.001349 -0.000068 19 O -0.020268 0.001416 -0.033151 0.002429 0.205931 -0.036937 20 O -0.000633 -0.000025 0.206000 -0.036934 -0.033171 0.002429 21 C 0.000246 -0.000081 -0.050604 0.005392 -0.050593 0.005391 22 H 0.000881 0.000016 0.005080 -0.000373 0.005074 -0.000373 23 H -0.000126 0.000001 0.002908 0.000103 0.002913 0.000103 13 14 15 16 17 18 1 C -0.026347 -0.006216 0.004068 -0.029152 0.002146 0.000966 2 H 0.005258 -0.000034 -0.000201 -0.000126 0.000006 0.000017 3 C -0.029160 0.002146 0.000965 -0.026376 -0.006218 0.004067 4 H -0.000126 0.000007 0.000017 0.005258 -0.000034 -0.000201 5 C -0.037050 0.002091 0.001874 0.373610 -0.038589 -0.033823 6 H 0.005473 -0.000133 -0.000180 -0.048579 -0.001065 -0.001381 7 C 0.373564 -0.038562 -0.033843 -0.037046 0.002093 0.001872 8 H -0.048574 -0.001072 -0.001374 0.005473 -0.000133 -0.000180 9 C -0.018431 0.000420 0.001351 -0.009590 0.002562 -0.012573 10 H 0.000304 0.000007 -0.000068 0.001257 -0.000107 0.000718 11 C -0.009635 0.002565 -0.012575 -0.018400 0.000419 0.001349 12 H 0.001265 -0.000107 0.000720 0.000303 0.000007 -0.000068 13 C 4.950771 0.381678 0.361411 0.343815 -0.032730 -0.030745 14 H 0.381678 0.638800 -0.040853 -0.032717 -0.014871 0.004868 15 H 0.361411 -0.040853 0.645233 -0.030761 0.004871 -0.015445 16 C 0.343815 -0.032717 -0.030761 4.950661 0.381692 0.361421 17 H -0.032730 -0.014871 0.004871 0.381692 0.638825 -0.040861 18 H -0.030745 0.004868 -0.015445 0.361421 -0.040861 0.645189 19 O -0.008004 0.000090 0.016059 0.001205 -0.000033 -0.000035 20 O 0.001213 -0.000033 -0.000037 -0.007992 0.000090 0.016052 21 C -0.000274 -0.000031 -0.001322 -0.000276 -0.000031 -0.001316 22 H 0.000432 0.000048 -0.002283 0.000434 0.000048 -0.002276 23 H 0.000086 -0.000002 0.000308 0.000086 -0.000002 0.000307 19 20 21 22 23 1 C 0.001016 0.001012 -0.000138 -0.000072 0.000013 2 H -0.000033 0.000002 0.000000 0.000000 0.000000 3 C 0.001010 0.001009 -0.000137 -0.000071 0.000013 4 H 0.000002 -0.000033 0.000000 0.000000 0.000000 5 C -0.000628 -0.020239 0.000248 0.000878 -0.000126 6 H -0.000025 0.001414 -0.000080 0.000016 0.000001 7 C -0.020268 -0.000633 0.000246 0.000881 -0.000126 8 H 0.001416 -0.000025 -0.000081 0.000016 0.000001 9 C -0.033151 0.206000 -0.050604 0.005080 0.002908 10 H 0.002429 -0.036934 0.005392 -0.000373 0.000103 11 C 0.205931 -0.033171 -0.050593 0.005074 0.002913 12 H -0.036937 0.002429 0.005391 -0.000373 0.000103 13 C -0.008004 0.001213 -0.000274 0.000432 0.000086 14 H 0.000090 -0.000033 -0.000031 0.000048 -0.000002 15 H 0.016059 -0.000037 -0.001322 -0.002283 0.000308 16 C 0.001205 -0.007992 -0.000276 0.000434 0.000086 17 H -0.000033 0.000090 -0.000031 0.000048 -0.000002 18 H -0.000035 0.016052 -0.001316 -0.002276 0.000307 19 O 8.256557 -0.039998 0.245810 -0.047612 -0.037321 20 O -0.039998 8.256432 0.245787 -0.047600 -0.037318 21 C 0.245810 0.245787 4.559979 0.368467 0.375532 22 H -0.047612 -0.047600 0.368467 0.674725 -0.063811 23 H -0.037321 -0.037318 0.375532 -0.063811 0.642086 Mulliken charges: 1 1 C -0.061284 2 H 0.071643 3 C -0.061270 4 H 0.071651 5 C -0.127183 6 H 0.084131 7 C -0.127165 8 H 0.084155 9 C 0.133442 10 H 0.126603 11 C 0.133365 12 H 0.126588 13 C -0.184193 14 H 0.101910 15 H 0.102066 16 C -0.184199 17 H 0.101915 18 H 0.102079 19 O -0.507481 20 O -0.507428 21 C 0.298031 22 H 0.108374 23 H 0.114248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010359 3 C 0.010382 5 C -0.043052 7 C -0.043010 9 C 0.260045 11 C 0.259953 13 C 0.019783 16 C 0.019795 19 O -0.507481 20 O -0.507428 21 C 0.520654 Electronic spatial extent (au): = 1390.8495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3150 Y= -0.0002 Z= -0.1882 Tot= 0.3670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8476 YY= -66.1938 ZZ= -61.7546 XY= 0.0020 XZ= -2.5564 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2489 YY= -1.5952 ZZ= 2.8441 XY= 0.0020 XZ= -2.5564 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9546 YYY= 0.0106 ZZZ= -2.8218 XYY= 5.2220 XXY= -0.0123 XXZ= 1.5646 XZZ= -3.9987 YZZ= -0.0049 YYZ= -5.0502 XYZ= 0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5204 YYYY= -455.3332 ZZZZ= -407.7093 XXXY= 0.0267 XXXZ= -19.1411 YYYX= -0.0006 YYYZ= -0.0025 ZZZX= 0.4920 ZZZY= 0.0202 XXYY= -253.8373 XXZZ= -216.7687 YYZZ= -138.1513 XXYZ= -0.0150 YYXZ= -3.4670 ZZXY= -0.0032 N-N= 6.604955089696D+02 E-N=-2.486083711740D+03 KE= 4.958257592185D+02 1\1\GINC-CX1-102-17-1\SP\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\17-Nov- 2017\0\\# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine\\ Title Card Required\\0,1\C,0,2.023104,0.704138,-0.702055\H,0,2.617563, 1.249983,-1.427753\C,0,2.023709,-0.702201,-0.702979\H,0,2.618513,-1.24 6541,-1.429543\C,0,1.094806,-1.354778,0.1002\H,0,0.93559,-2.428561,0.0 06464\C,0,1.093339,1.354834,0.101786\H,0,0.933607,2.428713,0.009693\C, 0,-0.628212,-0.699846,-0.996825\H,0,-0.367739,-1.415584,-1.753172\C,0, -0.628299,0.700999,-0.995831\H,0,-0.368443,1.417578,-1.751666\C,0,0.70 2717,0.7695,1.434912\H,0,1.421283,1.141179,2.19511\H,0,-0.28884,1.1586 62,1.742069\C,0,0.703573,-0.771474,1.433986\H,0,1.422618,-1.143241,2.1 93701\H,0,-0.287531,-1.162111,1.740713\O,0,-1.697587,1.164906,-0.19809 8\O,0,-1.697064,-1.165135,-0.199487\C,0,-2.361144,-0.000579,0.359288\H ,0,-2.217764,-0.001207,1.44745\H,0,-3.40321,-0.000602,0.01272\\Version =ES64L-G09RevD.01\State=1-A\HF=-500.4996219\RMSD=3.633e-09\Dipole=-0.1 239447,-0.0000781,-0.0740292\Quadrupole=-0.9285301,-1.1859748,2.114504 9,0.0014521,-1.9006228,-0.0020509\PG=C01 [X(C9H12O2)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 4 minutes 5.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:05:37 2017.