Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/307873.kestrel.chem.wisc.edu/Gau-133587.inp" -scrdir="/scratch/307873.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 133588. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Apr-2024 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=88GB ------------------------------------------ #N MP2/6-311+G(2d,p) NMR Geom=Connectivity ------------------------------------------ 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=2,140=1/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=4,8=1,10=90,19=100/1; 9/15=4,16=-3/6; 10/6=1000,13=1100,21=1,45=16/2; 8/6=4,8=1,10=90,19=100/11,4; 10/5=1,20=4/2; 11/12=2,14=100,16=1,28=-2/12; 6/7=2,8=2,9=2,10=2/1; 99/9=1/99; -------------------------------- C14H11O3N endo product (MP2) NMR -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 N 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 O 5 B5 4 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 C 7 B8 1 A7 2 D6 0 H 9 B9 7 A8 1 D7 0 O 9 B10 7 A9 1 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 C 12 B13 1 A12 2 D11 0 H 14 B14 12 A13 1 D12 0 C 9 B15 7 A14 1 D13 0 H 16 B16 9 A15 7 D14 0 C 4 B17 2 A16 1 D15 0 C 18 B18 4 A17 2 D16 0 C 19 B19 18 A18 4 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 4 A21 2 D20 0 H 23 B23 18 A22 4 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.50924 B2 1.21411 B3 1.40489 B4 1.4052 B5 1.21406 B6 1.53134 B7 1.09007 B8 1.56927 B9 1.08661 B10 1.43972 B11 1.57011 B12 1.08664 B13 1.51331 B14 1.08261 B15 1.51346 B16 1.08259 B17 1.4216 B18 1.39576 B19 1.39367 B20 1.3962 B21 1.39602 B22 1.39511 B23 1.08416 B24 1.08518 B25 1.08519 B26 1.08523 B27 1.08418 B28 1.09 A1 127.16641 A2 107.88337 A3 113.02114 A4 124.90481 A5 105.58658 A6 114.45348 A7 101.21647 A8 115.52763 A9 99.96712 A10 113.97627 A11 115.53738 A12 106.89781 A13 125.95168 A14 106.996 A15 125.93547 A16 123.60235 A17 119.48473 A18 119.24116 A19 120.29382 A20 119.90317 A21 119.49819 A22 119.80077 A23 120.15056 A24 120.04884 A25 119.55926 A26 119.84837 A27 110.82629 D1 178.5832 D2 0.0498 D3 -178.68962 D4 -178.46102 D5 -122.57328 D6 118.76184 D7 156.00681 D8 36.60764 D9 -68.28893 D10 91.57496 D11 -42.586 D12 101.06103 D13 -69.82911 D14 -100.62016 D15 -175.07486 D16 48.24289 D17 179.74819 D18 -0.44246 D19 0.21527 D20 -132.23978 D21 0.16593 D22 -179.95743 D23 -179.81964 D24 179.69657 D25 -0.87804 D26 57.02141 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509245 3 8 0 0.967501 0.000000 2.242725 4 7 0 -1.336602 0.033058 1.940659 5 6 0 -2.256472 0.054684 0.878609 6 8 0 -3.462762 0.107078 1.005316 7 6 0 -1.474489 0.039615 -0.411461 8 1 0 -1.787945 -0.788473 -1.047289 9 6 0 -1.533226 1.391073 -1.206907 10 1 0 -2.334724 1.470685 -1.936276 11 8 0 -0.245464 1.357973 -1.849843 12 6 0 0.530707 1.332859 -0.638027 13 1 0 1.595576 1.357783 -0.853008 14 6 0 -0.070688 2.471213 0.157330 15 1 0 0.432250 3.045555 0.924943 16 6 0 -1.365914 2.506200 -0.197427 17 1 0 -2.161405 3.111414 0.218402 18 6 0 -1.720452 0.144238 3.304934 19 6 0 -1.128410 1.120475 4.107801 20 6 0 -1.512345 1.228428 5.443189 21 6 0 -2.484978 0.374979 5.967571 22 6 0 -3.072977 -0.594133 5.152733 23 6 0 -2.690341 -0.717355 3.818076 24 1 0 -3.141134 -1.465124 3.175397 25 1 0 -3.829835 -1.259112 5.555950 26 1 0 -2.783037 0.464460 7.007178 27 1 0 -1.051784 1.982388 6.073390 28 1 0 -0.372001 1.775947 3.691088 29 1 0 0.554548 -0.854628 -0.387533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509245 0.000000 3 O 2.442514 1.214105 0.000000 4 N 2.356641 1.404890 2.324055 0.000000 5 C 2.422109 2.343578 3.501115 1.405197 0.000000 6 O 3.607332 3.500875 4.601073 2.323983 1.214057 7 C 1.531336 2.421735 3.606881 2.356167 1.508643 8 H 2.217036 3.217810 4.363297 3.131526 2.153953 9 C 2.396350 3.415164 4.482040 3.433663 2.580387 10 H 3.370907 4.414234 5.525545 4.253662 3.151945 11 O 2.307870 3.631503 4.479340 4.160996 3.631414 12 C 1.570109 2.582429 3.204065 3.438888 3.420860 13 H 2.262092 3.157479 3.438258 4.261120 4.419823 14 C 2.477225 2.817723 3.396115 3.275271 3.337291 15 H 3.212128 3.131079 3.361317 3.638084 4.022024 16 C 2.861073 3.325581 4.204784 3.269359 2.821503 17 H 3.794769 4.002355 4.854774 3.622533 3.128659 18 C 3.728720 2.491036 2.893819 1.421601 2.486442 19 C 4.404861 3.046517 3.021062 2.433582 3.582753 20 C 5.781395 4.390004 4.231033 3.705065 4.771456 21 C 6.475155 5.117851 5.092613 4.201392 5.104149 22 C 6.028834 4.803248 5.014639 3.704832 4.399521 23 C 4.725488 3.617076 4.046744 2.433192 3.069977 24 H 4.700687 3.845695 4.460644 2.650559 2.892694 25 H 6.864516 5.712165 5.964668 4.577799 5.106766 26 H 7.553911 6.179668 6.081306 5.286577 6.164783 27 H 6.474734 5.086014 4.762497 4.578262 5.670368 28 H 4.112967 2.837748 2.654432 2.651814 3.797896 29 H 1.089997 2.153063 2.796279 3.128085 3.214312 6 7 8 9 10 6 O 0.000000 7 C 2.442342 0.000000 8 H 2.796464 1.090073 0.000000 9 C 3.204011 1.569275 2.200177 0.000000 10 H 3.432908 2.261200 2.488586 1.086607 0.000000 11 O 4.479697 2.305974 2.762349 1.439720 2.094083 12 C 4.488977 2.396795 3.169179 2.141690 3.148832 13 H 5.532126 3.370138 4.011530 3.148929 4.078416 14 C 4.220709 2.864761 3.876291 2.273074 3.241929 15 H 4.879777 3.802277 4.849611 3.338442 4.280529 16 C 3.405753 2.478234 3.428592 1.513457 2.243764 17 H 3.367313 3.210067 4.117106 2.320709 2.713792 18 C 2.885354 3.725995 4.451556 4.684695 5.441238 19 C 4.012678 4.659588 5.536607 5.336968 6.173224 20 C 4.975567 5.974248 6.802216 6.652118 7.429098 21 C 5.064761 6.467272 7.144769 7.308312 7.980848 22 C 4.224298 5.823835 6.334772 6.837902 7.420413 23 C 3.031162 4.465455 4.948853 5.570893 6.166567 24 H 2.698984 4.231725 4.485538 5.472460 5.949661 25 H 4.765447 6.545559 6.927740 7.618014 8.112989 26 H 6.050793 7.545131 8.211850 8.360134 9.011040 27 H 5.917345 6.782798 7.676176 7.320121 8.127886 28 H 4.421684 4.589252 5.570759 5.048458 5.967637 29 H 4.359322 2.217484 2.434528 3.173854 4.019151 11 12 13 14 15 11 O 0.000000 12 C 1.439295 0.000000 13 H 2.093587 1.086639 0.000000 14 C 2.301868 1.513314 2.244314 0.000000 15 H 3.317629 2.320753 2.713488 1.082610 0.000000 16 C 2.303110 2.273330 3.243312 1.343387 2.187238 17 H 3.320094 3.338293 4.282295 2.187393 2.688974 18 C 5.497315 4.693345 5.455018 4.247817 4.326214 19 C 6.027397 5.031963 5.664454 4.306911 4.033879 20 C 7.403383 6.416086 7.022678 5.618113 5.243849 21 C 8.191072 7.324331 8.008566 6.631885 6.408611 22 C 7.800104 7.087506 7.853298 6.585145 6.588486 23 C 6.512275 5.868167 6.670406 5.516395 5.681574 24 H 6.450413 5.987765 6.828856 5.833619 6.178984 25 H 8.633807 8.006122 8.795338 7.562513 7.625074 26 H 9.256591 8.377600 9.041726 7.635726 7.348041 27 H 7.988597 6.925987 7.441347 6.016749 5.462526 28 H 5.558114 4.444372 4.969410 3.614087 3.148060 29 H 2.770194 2.201912 2.489009 3.427684 4.116914 16 17 18 19 20 16 C 0.000000 17 H 1.082591 0.000000 18 C 4.239233 4.304097 0.000000 19 C 4.528977 4.489804 1.395760 0.000000 20 C 5.785386 5.591539 2.406431 1.393672 0.000000 21 C 6.618279 6.375399 2.779816 2.419667 1.396197 22 C 6.414853 6.237760 2.406008 2.795193 2.416954 23 C 5.316924 5.281751 1.395114 2.429236 2.795485 24 H 5.504431 5.536098 2.150619 3.406722 3.879569 25 H 7.304097 7.097504 3.389094 3.880369 3.401665 26 H 7.621239 7.313021 3.865002 3.402137 2.155079 27 H 6.300493 6.065216 3.389729 2.147629 1.085231 28 H 4.079422 4.128557 2.151722 1.084180 2.161023 29 H 3.875498 4.844899 4.450581 5.190511 6.527518 21 22 23 24 25 21 C 0.000000 22 C 1.396023 0.000000 23 C 2.419854 1.393880 0.000000 24 H 3.407749 2.161742 1.084163 0.000000 25 H 2.155997 1.085180 2.147592 2.486722 0.000000 26 H 1.085186 2.154914 3.402301 4.305122 2.484461 27 H 2.156156 3.401660 3.880712 4.964785 4.300306 28 H 3.407309 3.879298 3.406960 4.294015 4.964464 29 H 7.151084 6.627318 5.313690 5.169646 7.396717 26 27 28 29 26 H 0.000000 27 H 2.484613 0.000000 28 H 4.304596 2.485978 0.000000 29 H 8.219563 7.236885 4.941009 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 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 1.857852 -0.378732 -1.124701 2 6 0 0.434501 -0.870757 -1.025691 3 8 0 0.017485 -1.973013 -1.317549 4 7 0 -0.346165 0.170681 -0.496839 5 6 0 0.397990 1.330796 -0.223076 6 8 0 -0.054962 2.349267 0.258053 7 6 0 1.834074 1.058452 -0.596567 8 1 0 2.201382 1.804380 -1.301504 9 6 0 2.801487 0.947479 0.634051 10 1 0 3.275541 1.875398 0.942198 11 8 0 3.767761 0.018583 0.108446 12 6 0 2.840957 -1.061068 -0.108254 13 1 0 3.350385 -1.948778 -0.473271 14 6 0 2.117130 -1.139881 1.218389 15 1 0 1.635421 -2.018450 1.628409 16 6 0 2.089976 0.120339 1.682929 17 1 0 1.576686 0.505164 2.554965 18 6 0 -1.722547 0.033587 -0.168622 19 6 0 -2.142641 -1.061669 0.587739 20 6 0 -3.492363 -1.188260 0.911077 21 6 0 -4.410797 -0.224565 0.490199 22 6 0 -3.977031 0.868758 -0.261714 23 6 0 -2.631011 1.001045 -0.598808 24 1 0 -2.282336 1.846608 -1.180923 25 1 0 -4.687306 1.620506 -0.590346 26 1 0 -5.460384 -0.325565 0.746705 27 1 0 -3.825425 -2.040406 1.494724 28 1 0 -1.421412 -1.805643 0.906765 29 1 0 2.232871 -0.479820 -2.143149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0440964 0.3095278 0.2831415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1311.9504730710 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.05D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 7.97D-07 NBFU= 551 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -815.802564870 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 551 NOA= 63 NOB= 63 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.19180120D+03 Disk-based method using ON**2 memory for 63 occupieds at a time. Permanent disk used for amplitudes= 1177264620 words. Estimated scratch disk usage= 29495564313 words. Actual scratch disk usage= 23357787161 words. JobTyp=1 Pass 1: I= 1 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 23357787161 words. JobTyp=1 Pass 1: I= 1 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1320366036D+00 E2= -0.4061774851D+00 alpha-beta T2 = 0.6746753320D+00 E2= -0.2389860229D+01 beta-beta T2 = 0.1320366036D+00 E2= -0.4061774851D+00 ANorm= 0.1392389507D+01 E2 = -0.3202215199D+01 EUMP2 = -0.81900478006948D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 29 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 90. 90 vectors produced by pass 0 Test12= 3.42D-14 1.11D-09 XBig12= 1.44D+02 1.74D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.42D-14 1.11D-09 XBig12= 1.57D+00 2.88D-01. 90 vectors produced by pass 2 Test12= 3.42D-14 1.11D-09 XBig12= 2.18D-02 2.21D-02. 90 vectors produced by pass 3 Test12= 3.42D-14 1.11D-09 XBig12= 2.35D-04 1.73D-03. 90 vectors produced by pass 4 Test12= 3.42D-14 1.11D-09 XBig12= 1.98D-06 1.18D-04. 90 vectors produced by pass 5 Test12= 3.42D-14 1.11D-09 XBig12= 1.63D-08 1.17D-05. 90 vectors produced by pass 6 Test12= 3.42D-14 1.11D-09 XBig12= 1.39D-10 1.04D-06. 59 vectors produced by pass 7 Test12= 3.42D-14 1.11D-09 XBig12= 9.91D-13 8.12D-08. 14 vectors produced by pass 8 Test12= 3.42D-14 1.11D-09 XBig12= 7.58D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 703 with 90 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 151.3814 Anisotropy = 41.0799 XX= 172.9010 YX= 12.4127 ZX= 8.1695 XY= 7.7731 YY= 149.7561 ZY= -4.6764 XZ= 14.7436 YZ= -0.6720 ZZ= 131.4870 Eigenvalues: 127.2712 148.1050 178.7679 2 C Isotropic = 7.5833 Anisotropy = 128.5462 XX= -59.8065 YX= 36.3734 ZX= 47.2514 XY= 51.0672 YY= 11.2864 ZY= -37.8079 XZ= 48.3672 YZ= -33.8671 ZZ= 71.2700 Eigenvalues: -100.6796 30.1488 93.2808 3 O Isotropic = -105.0486 Anisotropy = 718.8847 XX= -228.1183 YX= -14.0990 ZX= 129.7515 XY= -66.2199 YY= -365.4046 ZY= -234.7910 XZ= 107.9797 YZ= -211.2436 ZZ= 278.3771 Eigenvalues: -435.1576 -254.1961 374.2079 4 N Isotropic = 65.4527 Anisotropy = 116.0922 XX= 36.3891 YX= -6.1191 ZX= 32.6816 XY= -3.9976 YY= 29.8695 ZY= -35.6508 XZ= 15.1167 YZ= -19.7783 ZZ= 130.0994 Eigenvalues: 22.5825 30.9280 142.8475 5 C Isotropic = 7.7622 Anisotropy = 128.9211 XX= -54.7953 YX= -59.8040 ZX= 10.4218 XY= -73.7317 YY= -1.3734 ZY= -23.2549 XZ= 8.0246 YZ= -28.1232 ZZ= 79.4552 Eigenvalues: -100.2586 29.8355 93.7096 6 O Isotropic = -105.4275 Anisotropy = 718.5843 XX= -235.9388 YX= -41.1379 ZX= 105.7453 XY= -4.8705 YY= -348.5421 ZY= -270.2171 XZ= 111.3780 YZ= -219.9914 ZZ= 268.1983 Eigenvalues: -435.1601 -254.7511 373.6287 7 C Isotropic = 151.4279 Anisotropy = 42.2290 XX= 174.2817 YX= -14.3067 ZX= -1.3725 XY= -14.9752 YY= 139.0703 ZY= 10.2938 XZ= 6.6794 YZ= 7.2751 ZZ= 140.9316 Eigenvalues: 127.5167 147.1864 179.5805 8 H Isotropic = 28.9106 Anisotropy = 9.4765 XX= 26.3074 YX= 2.6522 ZX= -1.2894 XY= 0.4500 YY= 31.3012 ZY= -3.0350 XZ= -2.1945 YZ= -5.5429 ZZ= 29.1231 Eigenvalues: 25.3410 26.1625 35.2283 9 C Isotropic = 120.5894 Anisotropy = 57.8066 XX= 129.6021 YX= -36.1251 ZX= -18.0342 XY= -17.4307 YY= 127.4363 ZY= 12.9873 XZ= -4.2956 YZ= 5.3104 ZZ= 104.7298 Eigenvalues: 100.1535 102.4875 159.1271 10 H Isotropic = 27.2844 Anisotropy = 9.0419 XX= 25.9943 YX= 2.2551 ZX= 1.4136 XY= 2.3507 YY= 30.9003 ZY= 2.7299 XZ= 1.9094 YZ= 3.5616 ZZ= 24.9586 Eigenvalues: 23.3860 25.1549 33.3123 11 O Isotropic = 192.3994 Anisotropy = 37.7882 XX= 208.0395 YX= 7.5576 ZX= -19.5905 XY= 8.1111 YY= 193.2000 ZY= 6.4338 XZ= -17.9986 YZ= 6.1103 ZZ= 175.9587 Eigenvalues: 164.4494 195.1572 217.5915 12 C Isotropic = 120.4962 Anisotropy = 57.6648 XX= 127.4382 YX= 38.8581 ZX= 9.9192 XY= 16.3720 YY= 128.7721 ZY= 5.7950 XZ= 7.5534 YZ= 13.8351 ZZ= 105.2783 Eigenvalues: 100.2880 102.2612 158.9394 13 H Isotropic = 27.2307 Anisotropy = 8.9502 XX= 26.1437 YX= -2.8845 ZX= -0.5229 XY= -2.9162 YY= 31.4074 ZY= 2.4784 XZ= -0.4201 YZ= 1.7784 ZZ= 24.1411 Eigenvalues: 23.5066 24.9880 33.1975 14 C Isotropic = 48.2135 Anisotropy = 184.6385 XX= 98.5858 YX= -18.4128 ZX= 98.1702 XY= -33.7146 YY= 34.4718 ZY= 19.2679 XZ= 116.7466 YZ= 79.5594 ZZ= 11.5828 Eigenvalues: -86.3980 59.7326 171.3058 15 H Isotropic = 25.2072 Anisotropy = 1.9073 XX= 24.9970 YX= 0.2710 ZX= -0.1356 XY= -0.4513 YY= 26.0108 ZY= -1.8758 XZ= 3.4603 YZ= 2.0677 ZZ= 24.6138 Eigenvalues: 23.1261 26.0168 26.4788 16 C Isotropic = 47.4275 Anisotropy = 186.6206 XX= 99.1144 YX= -49.0751 ZX= 87.5834 XY= -49.4525 YY= 68.6063 ZY= 35.8696 XZ= 114.9938 YZ= -23.9824 ZZ= -25.4383 Eigenvalues: -87.7678 58.2090 171.8412 17 H Isotropic = 25.3871 Anisotropy = 1.9963 XX= 24.8990 YX= -0.2148 ZX= -0.4328 XY= -1.0658 YY= 26.1371 ZY= 2.6527 XZ= 3.8206 YZ= -1.6079 ZZ= 25.1251 Eigenvalues: 23.0912 26.3521 26.7179 18 C Isotropic = 54.1767 Anisotropy = 152.2599 XX= -52.5118 YX= -6.8043 ZX= 43.4498 XY= -4.8806 YY= 86.6418 ZY= 39.9413 XZ= 44.3476 YZ= 32.9966 ZZ= 128.4001 Eigenvalues: -63.9286 70.7754 155.6833 19 C Isotropic = 58.6722 Anisotropy = 184.2415 XX= 6.5925 YX= 52.1782 ZX= 0.2816 XY= 46.9012 YY= 37.2439 ZY= 77.2003 XZ= -10.1487 YZ= 85.6510 ZZ= 132.1800 Eigenvalues: -48.3609 42.8775 181.4998 20 C Isotropic = 58.7943 Anisotropy = 192.1129 XX= 41.7987 YX= -13.7587 ZX= 35.4711 XY= -16.5237 YY= 21.7787 ZY= 104.8435 XZ= 34.0522 YZ= 109.7605 ZZ= 112.8056 Eigenvalues: -59.4375 48.9509 186.8696 21 C Isotropic = 58.3352 Anisotropy = 193.8846 XX= -49.1684 YX= 1.9587 ZX= 42.8024 XY= 2.0899 YY= 84.0296 ZY= 63.4522 XZ= 43.5636 YZ= 63.8308 ZZ= 140.1443 Eigenvalues: -59.6191 47.0331 187.5916 22 C Isotropic = 58.4782 Anisotropy = 192.6527 XX= 5.3620 YX= 60.6386 ZX= -3.3100 XY= 60.3668 YY= 36.6666 ZY= 81.4558 XZ= -2.9639 YZ= 87.4090 ZZ= 133.4060 Eigenvalues: -59.4347 47.9560 186.9133 23 C Isotropic = 57.3942 Anisotropy = 184.5312 XX= 38.8998 YX= -7.3835 ZX= 33.4068 XY= -9.5615 YY= 25.4017 ZY= 94.9024 XZ= 38.3285 YZ= 107.4058 ZZ= 107.8812 Eigenvalues: -50.9893 42.7569 180.4150 24 H Isotropic = 24.3684 Anisotropy = 9.7686 XX= 29.8088 YX= -2.4039 ZX= 1.0222 XY= -2.0384 YY= 22.8568 ZY= -1.4734 XZ= 2.3151 YZ= -1.9733 ZZ= 20.4395 Eigenvalues: 19.5188 22.7055 30.8808 25 H Isotropic = 24.4199 Anisotropy = 5.2278 XX= 27.0260 YX= 0.7411 ZX= -1.5534 XY= 0.5209 YY= 24.2836 ZY= -2.3021 XZ= -1.4524 YZ= -2.0908 ZZ= 21.9500 Eigenvalues: 20.4803 24.8742 27.9051 26 H Isotropic = 24.4594 Anisotropy = 4.6111 XX= 25.2589 YX= -0.7822 ZX= -0.3180 XY= -0.7902 YY= 25.7581 ZY= -2.9170 XZ= -0.2579 YZ= -2.8398 ZZ= 22.3613 Eigenvalues: 20.6283 25.2165 27.5335 27 H Isotropic = 24.4538 Anisotropy = 5.6883 XX= 28.0249 YX= -0.9160 ZX= -0.7682 XY= -0.8655 YY= 23.8905 ZY= -1.7940 XZ= -0.8883 YZ= -1.5070 ZZ= 21.4460 Eigenvalues: 20.4420 24.6734 28.2460 28 H Isotropic = 24.5132 Anisotropy = 10.1324 XX= 27.7752 YX= 2.5196 ZX= -3.4110 XY= 2.2149 YY= 23.3473 ZY= -2.6968 XZ= -4.1406 YZ= -3.1627 ZZ= 22.4172 Eigenvalues: 19.5805 22.6911 31.2681 29 H Isotropic = 28.9420 Anisotropy = 9.2392 XX= 26.1797 YX= -1.3636 ZX= -2.7998 XY= 0.8184 YY= 26.5720 ZY= -0.0220 XZ= -2.6261 YZ= 2.4815 ZZ= 34.0743 Eigenvalues: 25.3273 26.3973 35.1014 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 11811160064. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1890387072 In DefCFB: NBatch= 1 ICI= 63 ICA=488 LFMax= 63 Large arrays: LIAPS= 39842748288 LIARS= 42518214144 words. Semi-Direct transformation. ModeAB= 4 MOrb= 63 LenV= 11804318668 LASXX= 4892463765 LTotXX= 4892463765 LenRXX= 9812493621 LTotAB= 4920029856 MaxLAS= 5222015442 LenRXY= 0 NonZer= 14704957386 LenScr= 29525248000 LnRSAI= 5222015442 LnScr1= 10484987904 LExtra= 0 Total= 55044744967 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 63. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1320366036D+00 E2= -0.4061774851D+00 alpha-beta T2 = 0.6746753320D+00 E2= -0.2389860229D+01 beta-beta T2 = 0.1320366036D+00 E2= -0.4061774851D+00 ANorm= 0.1969136125D+01 E2 = -0.3202215199D+01 EUMP2 = -0.81900478006947D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=6.88D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.90D-04 Max=1.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.26D-04 Max=7.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.36D-04 Max=2.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.64D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=6.28D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.30D-06 Max=3.34D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.63D-06 Max=1.19D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.17D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.36D-07 Max=4.15D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.73D-08 Max=7.99D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-08 Max=2.61D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.84D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.89D-09 Max=3.45D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.13D-10 Max=1.37D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.00D-10 Max=5.19D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.30D-11 Max=2.07D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.08D-11 Max=9.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Would need an additional 18277647877 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 1344 NAB= 2016 NAA= 0 NBB= 0 NumPrc= 16. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 1344 IRICut= 1297 DoRegI=F DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Calculating GIAO nuclear magnetic shielding tensors. MP2 GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 147.6031 Anisotropy = 48.2758 XX= 173.6553 YX= 13.8364 ZX= 9.8888 XY= 6.3569 YY= 147.0753 ZY= -4.8956 XZ= 18.0470 YZ= -0.2890 ZZ= 122.0787 Eigenvalues: 117.6491 145.3731 179.7870 2 C Isotropic = 23.0520 Anisotropy = 86.5622 XX= -31.2801 YX= 32.7343 ZX= 37.3629 XY= 47.5146 YY= 34.9464 ZY= -24.7197 XZ= 38.2248 YZ= -20.1593 ZZ= 65.4897 Eigenvalues: -64.8903 53.2861 80.7601 3 O Isotropic = -68.4998 Anisotropy = 643.2798 XX= -154.4927 YX= -27.4841 ZX= 107.4120 XY= -79.5003 YY= -327.7226 ZY= -214.2513 XZ= 84.8865 YZ= -189.2249 ZZ= 276.7158 Eigenvalues: -391.3266 -174.5264 360.3534 4 N Isotropic = 59.5009 Anisotropy = 106.0777 XX= 42.3558 YX= -4.7074 ZX= 30.9085 XY= 0.2497 YY= 16.5884 ZY= -35.6311 XZ= 4.7836 YZ= -20.0016 ZZ= 119.5584 Eigenvalues: 9.3925 38.8908 130.2194 5 C Isotropic = 23.2925 Anisotropy = 88.3859 XX= -26.3595 YX= -51.1989 ZX= 5.0635 XY= -65.0871 YY= 24.4123 ZY= -10.8577 XZ= 3.6842 YZ= -17.4687 ZZ= 71.8248 Eigenvalues: -64.5415 52.2026 82.2165 6 O Isotropic = -68.3879 Anisotropy = 642.7923 XX= -163.2898 YX= -15.6962 ZX= 98.1980 XY= 20.0711 YY= -303.9944 ZY= -253.3817 XZ= 103.3445 YZ= -204.4641 ZZ= 262.1205 Eigenvalues: -390.8846 -174.4194 360.1403 7 C Isotropic = 147.5426 Anisotropy = 49.7337 XX= 175.1243 YX= -16.6581 ZX= -0.5066 XY= -15.8121 YY= 133.3574 ZY= 14.1557 XZ= 10.0607 YZ= 10.5995 ZZ= 134.1462 Eigenvalues: 117.3325 144.5969 180.6984 8 H Isotropic = 28.3747 Anisotropy = 9.0044 XX= 25.8592 YX= 2.8674 ZX= -1.1654 XY= 0.3924 YY= 30.5752 ZY= -2.7928 XZ= -1.8001 YZ= -5.3469 ZZ= 28.6898 Eigenvalues: 25.2097 25.5369 34.3776 9 C Isotropic = 111.0819 Anisotropy = 67.2007 XX= 122.3545 YX= -44.4141 ZX= -22.0878 XY= -21.7224 YY= 114.2474 ZY= 12.1065 XZ= -6.1039 YZ= 3.9460 ZZ= 96.6437 Eigenvalues: 83.7737 93.5896 155.8824 10 H Isotropic = 26.4379 Anisotropy = 7.9275 XX= 25.2862 YX= 2.0201 ZX= 1.4304 XY= 2.0104 YY= 29.5906 ZY= 2.3840 XZ= 1.7097 YZ= 3.0715 ZZ= 24.4370 Eigenvalues: 22.9871 24.6037 31.7229 11 O Isotropic = 170.8990 Anisotropy = 48.6455 XX= 197.5891 YX= 8.6164 ZX= -21.0322 XY= 6.0690 YY= 163.0506 ZY= 3.8468 XZ= -10.1717 YZ= 2.9715 ZZ= 152.0574 Eigenvalues: 145.4836 163.8842 203.3294 12 C Isotropic = 110.8913 Anisotropy = 67.0832 XX= 119.6745 YX= 48.0155 ZX= 12.3936 XY= 20.9341 YY= 116.8761 ZY= 3.2680 XZ= 9.0401 YZ= 11.8937 ZZ= 96.1234 Eigenvalues: 83.4009 93.6596 155.6135 13 H Isotropic = 26.3785 Anisotropy = 7.8294 XX= 25.4163 YX= -2.6840 ZX= -0.3486 XY= -2.4904 YY= 30.0289 ZY= 2.0915 XZ= -0.3453 YZ= 1.5354 ZZ= 23.6902 Eigenvalues: 23.1293 24.4080 31.5981 14 C Isotropic = 61.2496 Anisotropy = 164.1443 XX= 109.2904 YX= -3.6520 ZX= 80.5314 XY= -27.1553 YY= 31.9656 ZY= 9.3306 XZ= 95.6553 YZ= 65.7906 ZZ= 42.4928 Eigenvalues: -40.2202 53.2900 170.6791 15 H Isotropic = 25.1050 Anisotropy = 1.6873 XX= 25.1482 YX= 1.4352 ZX= -0.3910 XY= -0.5079 YY= 25.3792 ZY= -2.0771 XZ= 2.8523 YZ= 0.6905 ZZ= 24.7877 Eigenvalues: 23.3807 25.7045 26.2299 16 C Isotropic = 60.7035 Anisotropy = 165.9556 XX= 110.2848 YX= -48.2734 ZX= 64.7458 XY= -40.1669 YY= 69.0941 ZY= 18.4984 XZ= 94.7155 YZ= -37.5968 ZZ= 2.7318 Eigenvalues: -41.1754 51.9454 171.3406 17 H Isotropic = 25.3048 Anisotropy = 1.7860 XX= 25.0952 YX= -0.8776 ZX= -1.3694 XY= -0.5690 YY= 25.0748 ZY= 1.7962 XZ= 3.3325 YZ= -1.2962 ZZ= 25.7444 Eigenvalues: 23.9153 25.5037 26.4955 18 C Isotropic = 61.3822 Anisotropy = 132.1666 XX= -28.9277 YX= -5.9038 ZX= 37.6338 XY= -3.4518 YY= 85.1007 ZY= 35.1429 XZ= 38.8568 YZ= 25.3835 ZZ= 127.9737 Eigenvalues: -38.8357 73.4891 149.4933 19 C Isotropic = 69.4942 Anisotropy = 167.0858 XX= 22.8371 YX= 47.2622 ZX= 1.3283 XY= 43.2353 YY= 49.4564 ZY= 69.2546 XZ= -10.9276 YZ= 78.7934 ZZ= 136.1890 Eigenvalues: -28.1229 55.7207 180.8847 20 C Isotropic = 67.1688 Anisotropy = 178.0661 XX= 51.6919 YX= -12.0258 ZX= 32.3891 XY= -15.5087 YY= 32.9305 ZY= 96.9973 XZ= 30.8576 YZ= 102.6342 ZZ= 116.8840 Eigenvalues: -42.4387 58.0655 185.8795 21 C Isotropic = 68.3105 Anisotropy = 178.8264 XX= -30.3758 YX= 1.8674 ZX= 39.3554 XY= 2.0782 YY= 91.4843 ZY= 58.7833 XZ= 40.2790 YZ= 58.7862 ZZ= 143.8231 Eigenvalues: -40.0261 57.4296 187.5282 22 C Isotropic = 66.9190 Anisotropy = 178.5295 XX= 18.2956 YX= 56.0937 ZX= -3.0310 XY= 56.0553 YY= 46.8301 ZY= 75.2221 XZ= -2.8341 YZ= 82.2831 ZZ= 135.6313 Eigenvalues: -42.3427 57.1610 185.9387 23 C Isotropic = 68.1434 Anisotropy = 167.4403 XX= 52.7375 YX= -5.7297 ZX= 29.1012 XY= -9.5369 YY= 38.3819 ZY= 85.5796 XZ= 35.6727 YZ= 99.4474 ZZ= 113.3109 Eigenvalues: -31.2831 55.9430 179.7703 24 H Isotropic = 24.1813 Anisotropy = 9.2048 XX= 29.3227 YX= -2.1592 ZX= 0.9378 XY= -1.8193 YY= 22.7371 ZY= -1.4080 XZ= 2.3580 YZ= -2.1252 ZZ= 20.4842 Eigenvalues: 19.4868 22.7394 30.3179 25 H Isotropic = 24.0535 Anisotropy = 4.8884 XX= 26.6442 YX= 0.5367 ZX= -1.4092 XY= 0.3673 YY= 23.9541 ZY= -2.2078 XZ= -1.3261 YZ= -1.9451 ZZ= 21.5623 Eigenvalues: 20.2139 24.6342 27.3124 26 H Isotropic = 24.1798 Anisotropy = 4.1099 XX= 25.2082 YX= -0.6969 ZX= -0.4023 XY= -0.7030 YY= 25.2827 ZY= -2.7213 XZ= -0.3295 YZ= -2.6669 ZZ= 22.0485 Eigenvalues: 20.4308 25.1888 26.9197 27 H Isotropic = 24.0852 Anisotropy = 5.3615 XX= 27.4676 YX= -0.7120 ZX= -0.8345 XY= -0.7294 YY= 23.6205 ZY= -1.7868 XZ= -0.9659 YZ= -1.4902 ZZ= 21.1676 Eigenvalues: 20.1728 24.4233 27.6596 28 H Isotropic = 24.3169 Anisotropy = 9.5709 XX= 27.5615 YX= 2.2132 ZX= -3.1769 XY= 2.0091 YY= 23.1393 ZY= -2.4808 XZ= -3.9290 YZ= -3.1548 ZZ= 22.2500 Eigenvalues: 19.5207 22.7326 30.6975 29 H Isotropic = 28.4134 Anisotropy = 8.8138 XX= 25.7518 YX= -1.6040 ZX= -2.8625 XY= 0.6017 YY= 26.1643 ZY= -0.2132 XZ= -2.2924 YZ= 2.3717 ZZ= 33.3240 Eigenvalues: 24.9337 26.0172 34.2892 Discarding MO integrals. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.58371 -20.55947 -20.55921 -15.63372 -11.38536 Alpha occ. eigenvalues -- -11.38533 -11.31965 -11.31955 -11.28915 -11.27330 Alpha occ. eigenvalues -- -11.27266 -11.25786 -11.25620 -11.24643 -11.24586 Alpha occ. eigenvalues -- -11.24411 -11.24337 -11.24239 -1.43298 -1.41975 Alpha occ. eigenvalues -- -1.40748 -1.29395 -1.16788 -1.13218 -1.08011 Alpha occ. eigenvalues -- -1.04067 -1.02689 -1.01689 -0.92298 -0.88193 Alpha occ. eigenvalues -- -0.85433 -0.82467 -0.82235 -0.77922 -0.77407 Alpha occ. eigenvalues -- -0.75337 -0.71081 -0.69520 -0.68945 -0.66655 Alpha occ. eigenvalues -- -0.66400 -0.64337 -0.61640 -0.61377 -0.60261 Alpha occ. eigenvalues -- -0.59967 -0.59681 -0.58884 -0.57026 -0.56713 Alpha occ. eigenvalues -- -0.54650 -0.53165 -0.52177 -0.51515 -0.50923 Alpha occ. eigenvalues -- -0.48431 -0.46915 -0.45215 -0.44199 -0.43497 Alpha occ. eigenvalues -- -0.38042 -0.34302 -0.33487 Alpha virt. eigenvalues -- 0.05608 0.06425 0.06615 0.07279 0.07734 Alpha virt. eigenvalues -- 0.07889 0.08237 0.09144 0.09724 0.09943 Alpha virt. eigenvalues -- 0.10559 0.10666 0.11112 0.11613 0.12529 Alpha virt. eigenvalues -- 0.12831 0.12901 0.13337 0.14000 0.14384 Alpha virt. eigenvalues -- 0.15015 0.15381 0.15659 0.16259 0.17162 Alpha virt. eigenvalues -- 0.17471 0.17894 0.18469 0.18894 0.19366 Alpha virt. eigenvalues -- 0.20064 0.20319 0.20656 0.21262 0.21364 Alpha virt. eigenvalues -- 0.21755 0.22158 0.22640 0.23148 0.23567 Alpha virt. eigenvalues -- 0.23895 0.24656 0.24917 0.25465 0.25848 Alpha virt. eigenvalues -- 0.26124 0.26245 0.26676 0.27292 0.27785 Alpha virt. eigenvalues -- 0.27907 0.28379 0.28987 0.29439 0.29793 Alpha virt. eigenvalues -- 0.30420 0.31020 0.31211 0.31532 0.31921 Alpha virt. eigenvalues -- 0.32330 0.32772 0.33099 0.33585 0.34204 Alpha virt. eigenvalues -- 0.35170 0.35707 0.35934 0.36877 0.37380 Alpha virt. eigenvalues -- 0.37902 0.38268 0.38663 0.39656 0.39955 Alpha virt. eigenvalues -- 0.40868 0.41460 0.42159 0.43093 0.43408 Alpha virt. eigenvalues -- 0.43679 0.44673 0.45139 0.45372 0.45402 Alpha virt. eigenvalues -- 0.45950 0.47174 0.47288 0.47814 0.48354 Alpha virt. eigenvalues -- 0.49121 0.49892 0.50431 0.50506 0.51018 Alpha virt. eigenvalues -- 0.51771 0.51954 0.52555 0.53486 0.54355 Alpha virt. eigenvalues -- 0.55571 0.56265 0.56898 0.59210 0.61175 Alpha virt. eigenvalues -- 0.61484 0.63083 0.63320 0.65585 0.67039 Alpha virt. eigenvalues -- 0.67682 0.67891 0.68584 0.69127 0.70265 Alpha virt. eigenvalues -- 0.71011 0.72181 0.72420 0.72911 0.73296 Alpha virt. eigenvalues -- 0.73784 0.74950 0.75568 0.76271 0.77491 Alpha virt. eigenvalues -- 0.78037 0.78716 0.79253 0.79476 0.80116 Alpha virt. eigenvalues -- 0.80699 0.81046 0.81468 0.82025 0.82756 Alpha virt. eigenvalues -- 0.83199 0.83613 0.83786 0.85051 0.85561 Alpha virt. eigenvalues -- 0.85870 0.86317 0.87028 0.87610 0.88540 Alpha virt. eigenvalues -- 0.88805 0.89735 0.90405 0.91164 0.91613 Alpha virt. eigenvalues -- 0.92648 0.93359 0.93773 0.94502 0.94831 Alpha virt. eigenvalues -- 0.96038 0.97044 0.98063 0.98681 0.99008 Alpha virt. eigenvalues -- 1.00147 1.00236 1.00776 1.01478 1.02052 Alpha virt. eigenvalues -- 1.03736 1.04108 1.04922 1.05350 1.06249 Alpha virt. eigenvalues -- 1.06932 1.08110 1.08566 1.09053 1.10603 Alpha virt. eigenvalues -- 1.12396 1.13603 1.14538 1.14971 1.15696 Alpha virt. eigenvalues -- 1.17689 1.18928 1.20838 1.21598 1.21987 Alpha virt. eigenvalues -- 1.24258 1.26268 1.28948 1.29348 1.30554 Alpha virt. eigenvalues -- 1.31397 1.32949 1.33886 1.34665 1.35968 Alpha virt. eigenvalues -- 1.36818 1.37356 1.38828 1.39813 1.40223 Alpha virt. eigenvalues -- 1.41276 1.41677 1.42768 1.43384 1.43795 Alpha virt. eigenvalues -- 1.44898 1.46268 1.47824 1.48892 1.49970 Alpha virt. eigenvalues -- 1.50239 1.50807 1.52049 1.52903 1.53920 Alpha virt. eigenvalues -- 1.54938 1.55504 1.55697 1.56883 1.57353 Alpha virt. eigenvalues -- 1.57713 1.58525 1.58933 1.59860 1.60496 Alpha virt. eigenvalues -- 1.61508 1.61954 1.62424 1.63066 1.63641 Alpha virt. eigenvalues -- 1.64752 1.66215 1.66693 1.67189 1.68524 Alpha virt. eigenvalues -- 1.69140 1.69728 1.72106 1.72810 1.73974 Alpha virt. eigenvalues -- 1.75024 1.75961 1.77390 1.77770 1.80195 Alpha virt. eigenvalues -- 1.80720 1.81966 1.83382 1.83994 1.86186 Alpha virt. eigenvalues -- 1.86703 1.88758 1.90435 1.91853 1.93424 Alpha virt. eigenvalues -- 1.94748 1.96419 1.98741 2.00660 2.03948 Alpha virt. eigenvalues -- 2.05024 2.06353 2.06471 2.07393 2.08034 Alpha virt. eigenvalues -- 2.09100 2.15579 2.16124 2.17215 2.18499 Alpha virt. eigenvalues -- 2.20621 2.21716 2.22643 2.24910 2.27599 Alpha virt. eigenvalues -- 2.28320 2.29315 2.31987 2.33601 2.34797 Alpha virt. eigenvalues -- 2.38787 2.40065 2.43252 2.45275 2.49204 Alpha virt. eigenvalues -- 2.50669 2.53050 2.56755 2.57308 2.57897 Alpha virt. eigenvalues -- 2.60110 2.62787 2.64557 2.65328 2.66277 Alpha virt. eigenvalues -- 2.69126 2.70431 2.72037 2.77301 2.77353 Alpha virt. eigenvalues -- 2.82472 2.84430 2.87852 2.91137 2.93118 Alpha virt. eigenvalues -- 2.94684 2.95206 2.96855 2.97579 2.98499 Alpha virt. eigenvalues -- 3.02910 3.06265 3.06653 3.07163 3.09097 Alpha virt. eigenvalues -- 3.10989 3.11839 3.13339 3.15766 3.18462 Alpha virt. eigenvalues -- 3.21000 3.21217 3.23942 3.24206 3.24375 Alpha virt. eigenvalues -- 3.25408 3.26355 3.29707 3.30890 3.31997 Alpha virt. eigenvalues -- 3.32878 3.33864 3.35382 3.39729 3.40111 Alpha virt. eigenvalues -- 3.41493 3.42550 3.43323 3.46732 3.48197 Alpha virt. eigenvalues -- 3.50075 3.51970 3.52532 3.54311 3.55239 Alpha virt. eigenvalues -- 3.57529 3.58700 3.61468 3.63843 3.64509 Alpha virt. eigenvalues -- 3.65642 3.66781 3.67325 3.68642 3.69348 Alpha virt. eigenvalues -- 3.70939 3.71758 3.73836 3.76313 3.77712 Alpha virt. eigenvalues -- 3.78543 3.80019 3.82062 3.82236 3.82535 Alpha virt. eigenvalues -- 3.83596 3.84558 3.85331 3.87203 3.89459 Alpha virt. eigenvalues -- 3.90235 3.90671 3.91958 3.92297 3.93071 Alpha virt. eigenvalues -- 3.94267 3.95542 3.96080 3.96888 3.97275 Alpha virt. eigenvalues -- 3.98095 3.99077 3.99611 4.00292 4.00831 Alpha virt. eigenvalues -- 4.01187 4.01212 4.02868 4.04134 4.06009 Alpha virt. eigenvalues -- 4.07381 4.08310 4.09481 4.10572 4.11836 Alpha virt. eigenvalues -- 4.14072 4.14677 4.15420 4.15514 4.17316 Alpha virt. eigenvalues -- 4.18529 4.20542 4.22700 4.23234 4.24444 Alpha virt. eigenvalues -- 4.26866 4.27780 4.28164 4.29117 4.29569 Alpha virt. eigenvalues -- 4.32156 4.33098 4.34119 4.34509 4.36013 Alpha virt. eigenvalues -- 4.36238 4.42119 4.43237 4.45640 4.47093 Alpha virt. eigenvalues -- 4.49962 4.53319 4.54098 4.62038 4.69659 Alpha virt. eigenvalues -- 4.70873 4.75459 4.81430 4.82429 4.83069 Alpha virt. eigenvalues -- 4.88695 4.94710 4.98140 5.01648 5.08857 Alpha virt. eigenvalues -- 5.22199 5.24815 5.30333 5.55809 5.61323 Alpha virt. eigenvalues -- 5.62236 5.65370 5.71834 5.72620 5.73127 Alpha virt. eigenvalues -- 5.76504 5.77502 5.91311 5.96757 6.07792 Alpha virt. eigenvalues -- 6.12968 6.19431 6.31460 6.63157 6.81080 Alpha virt. eigenvalues -- 7.38715 7.40918 7.42821 7.43346 7.56176 Alpha virt. eigenvalues -- 7.62304 7.64579 7.67216 7.69326 7.78713 Alpha virt. eigenvalues -- 7.82322 7.83145 7.84871 7.86646 8.08188 Alpha virt. eigenvalues -- 24.85869 24.95562 25.06197 25.12863 25.15276 Alpha virt. eigenvalues -- 25.16270 25.17837 25.25974 25.26894 25.27767 Alpha virt. eigenvalues -- 25.29241 25.32684 25.33785 25.44575 37.11524 Alpha virt. eigenvalues -- 51.73741 51.79926 51.80109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.489011 -0.631372 0.031996 -0.261793 0.217094 -0.035666 2 C -0.631372 7.400894 0.441040 0.262120 -1.004550 0.004583 3 O 0.031996 0.441040 8.166554 0.018541 0.016730 0.000424 4 N -0.261793 0.262120 0.018541 7.060238 0.388629 -0.001765 5 C 0.217094 -1.004550 0.016730 0.388629 7.609957 0.413463 6 O -0.035666 0.004583 0.000424 -0.001765 0.413463 8.188643 7 C -0.230470 0.335753 -0.037275 -0.230692 -0.845195 0.048279 8 H -0.071125 0.010080 0.000396 0.004556 -0.086659 -0.005322 9 C -0.213395 0.751696 -0.020875 0.119175 -0.569609 -0.048475 10 H 0.019377 -0.003105 0.000045 -0.001673 -0.036717 -0.000191 11 O -0.168063 0.036892 -0.000183 -0.012295 0.003341 0.000410 12 C -0.767735 -0.886173 -0.008004 0.198506 0.791676 -0.016329 13 H -0.009260 -0.013735 -0.001025 -0.002302 -0.003530 0.000044 14 C 0.141324 0.131856 -0.034837 -0.060879 -0.564478 0.019900 15 H -0.000443 -0.016044 -0.000534 0.001134 0.001147 -0.000080 16 C 0.330194 -0.406172 0.023415 -0.039322 -0.038431 -0.005032 17 H 0.002070 0.004256 -0.000122 0.001079 -0.026478 0.000020 18 C -0.546132 -0.818366 -0.095563 -0.418779 -0.740578 0.041579 19 C -0.443767 0.623899 -0.020210 -0.075524 -0.386774 0.005173 20 C -0.136652 -0.159544 -0.000887 -0.129075 -0.021792 0.001519 21 C 0.024913 0.029661 0.001557 0.022348 0.018069 -0.001800 22 C -0.023484 -0.000632 -0.000365 -0.012337 -0.120456 -0.054294 23 C 0.641270 -0.312310 0.043916 0.041398 0.649284 -0.035934 24 H 0.002130 -0.001812 0.000250 0.011595 0.017888 -0.007765 25 H 0.000071 0.000541 -0.000008 0.000810 0.000618 0.000038 26 H -0.000009 0.000100 0.000012 0.000707 0.000016 0.000009 27 H -0.000028 0.000557 0.000044 0.000406 0.000239 -0.000005 28 H -0.001916 0.022526 -0.011581 0.005154 0.003084 -0.000039 29 H 0.524678 -0.083513 -0.005289 0.008384 -0.010499 0.000488 7 8 9 10 11 12 1 C -0.230470 -0.071125 -0.213395 0.019377 -0.168063 -0.767735 2 C 0.335753 0.010080 0.751696 -0.003105 0.036892 -0.886173 3 O -0.037275 0.000396 -0.020875 0.000045 -0.000183 -0.008004 4 N -0.230692 0.004556 0.119175 -0.001673 -0.012295 0.198506 5 C -0.845195 -0.086659 -0.569609 -0.036717 0.003341 0.791676 6 O 0.048279 -0.005322 -0.048475 -0.000191 0.000410 -0.016329 7 C 7.783796 0.521767 -1.109315 0.014945 -0.191251 -0.048445 8 H 0.521767 0.517080 -0.000718 -0.006275 0.000363 -0.024968 9 C -1.109315 -0.000718 8.274290 0.415929 0.262802 -1.020670 10 H 0.014945 -0.006275 0.415929 0.509292 -0.046391 0.012758 11 O -0.191251 0.000363 0.262802 -0.046391 8.369798 0.164088 12 C -0.048445 -0.024968 -1.020670 0.012758 0.164088 8.396147 13 H 0.013014 0.000091 0.012544 -0.000146 -0.043023 0.421696 14 C 0.230430 0.023845 0.313156 0.002068 0.034931 -1.461092 15 H 0.013200 0.000010 -0.011850 -0.000055 0.001710 -0.029505 16 C 0.357958 -0.007086 -1.349577 -0.012586 -0.064230 0.274186 17 H 0.008295 -0.000142 -0.030356 -0.001840 0.002090 -0.007331 18 C -0.573219 0.009273 0.309195 0.000195 0.027376 -0.275662 19 C 0.885353 -0.004370 -0.705313 0.002388 -0.010216 0.707505 20 C -0.036260 0.000149 0.011254 -0.000084 -0.000584 0.118043 21 C 0.019394 -0.000180 -0.011959 0.000023 -0.000101 0.009002 22 C -0.077343 0.000340 0.062585 -0.000221 0.000154 -0.025613 23 C -0.695554 -0.003127 0.510255 -0.002949 0.000387 -0.474477 24 H -0.003681 -0.000003 -0.001011 -0.000001 -0.000006 0.000312 25 H -0.000019 0.000000 -0.000044 0.000000 -0.000000 -0.000001 26 H -0.000016 -0.000000 -0.000009 0.000000 0.000000 0.000005 27 H 0.000047 -0.000000 -0.000001 -0.000000 -0.000000 -0.000084 28 H 0.000977 0.000006 -0.000421 0.000001 0.000027 -0.003377 29 H -0.063447 -0.005385 -0.018040 0.000012 -0.000065 0.002167 13 14 15 16 17 18 1 C -0.009260 0.141324 -0.000443 0.330194 0.002070 -0.546132 2 C -0.013735 0.131856 -0.016044 -0.406172 0.004256 -0.818366 3 O -0.001025 -0.034837 -0.000534 0.023415 -0.000122 -0.095563 4 N -0.002302 -0.060879 0.001134 -0.039322 0.001079 -0.418779 5 C -0.003530 -0.564478 0.001147 -0.038431 -0.026478 -0.740578 6 O 0.000044 0.019900 -0.000080 -0.005032 0.000020 0.041579 7 C 0.013014 0.230430 0.013200 0.357958 0.008295 -0.573219 8 H 0.000091 0.023845 0.000010 -0.007086 -0.000142 0.009273 9 C 0.012544 0.313156 -0.011850 -1.349577 -0.030356 0.309195 10 H -0.000146 0.002068 -0.000055 -0.012586 -0.001840 0.000195 11 O -0.043023 0.034931 0.001710 -0.064230 0.002090 0.027376 12 C 0.421696 -1.461092 -0.029505 0.274186 -0.007331 -0.275662 13 H 0.509523 -0.014699 -0.001417 0.004560 -0.000057 -0.000450 14 C -0.014699 6.619039 0.458104 0.126918 -0.027186 0.510764 15 H -0.001417 0.458104 0.488610 -0.032349 -0.003279 -0.006801 16 C 0.004560 0.126918 -0.032349 6.516900 0.453905 -0.138906 17 H -0.000057 -0.027186 -0.003279 0.453905 0.484911 0.003235 18 C -0.000450 0.510764 -0.006801 -0.138906 0.003235 18.404606 19 C -0.002537 -0.550068 0.007527 0.456117 -0.000470 -4.162598 20 C -0.000363 -0.106639 0.002032 0.022668 0.000709 1.269880 21 C -0.000021 -0.006042 0.000169 0.002951 0.000063 -2.137085 22 C 0.000051 0.010653 -0.000056 -0.031159 -0.000043 0.630269 23 C 0.001554 0.334579 -0.004086 -0.372094 0.000035 -5.011828 24 H 0.000000 0.000203 0.000001 0.000461 0.000003 -0.127393 25 H -0.000000 -0.000011 -0.000000 0.000037 -0.000000 0.027282 26 H -0.000000 -0.000023 0.000000 0.000025 -0.000000 0.004693 27 H 0.000000 0.000083 -0.000000 0.000008 0.000000 0.026865 28 H 0.000000 0.006536 -0.000111 -0.001941 -0.000028 -0.083744 29 H -0.006013 -0.009371 -0.000144 0.021653 0.000018 0.006917 19 20 21 22 23 24 1 C -0.443767 -0.136652 0.024913 -0.023484 0.641270 0.002130 2 C 0.623899 -0.159544 0.029661 -0.000632 -0.312310 -0.001812 3 O -0.020210 -0.000887 0.001557 -0.000365 0.043916 0.000250 4 N -0.075524 -0.129075 0.022348 -0.012337 0.041398 0.011595 5 C -0.386774 -0.021792 0.018069 -0.120456 0.649284 0.017888 6 O 0.005173 0.001519 -0.001800 -0.054294 -0.035934 -0.007765 7 C 0.885353 -0.036260 0.019394 -0.077343 -0.695554 -0.003681 8 H -0.004370 0.000149 -0.000180 0.000340 -0.003127 -0.000003 9 C -0.705313 0.011254 -0.011959 0.062585 0.510255 -0.001011 10 H 0.002388 -0.000084 0.000023 -0.000221 -0.002949 -0.000001 11 O -0.010216 -0.000584 -0.000101 0.000154 0.000387 -0.000006 12 C 0.707505 0.118043 0.009002 -0.025613 -0.474477 0.000312 13 H -0.002537 -0.000363 -0.000021 0.000051 0.001554 0.000000 14 C -0.550068 -0.106639 -0.006042 0.010653 0.334579 0.000203 15 H 0.007527 0.002032 0.000169 -0.000056 -0.004086 0.000001 16 C 0.456117 0.022668 0.002951 -0.031159 -0.372094 0.000461 17 H -0.000470 0.000709 0.000063 -0.000043 0.000035 0.000003 18 C -4.162598 1.269880 -2.137085 0.630269 -5.011828 -0.127393 19 C 17.879581 -1.663062 1.313266 -2.354595 -6.388834 0.008999 20 C -1.663062 8.386722 -0.508490 1.119517 -2.112406 -0.012970 21 C 1.313266 -0.508490 6.012564 -0.371287 1.287690 0.023965 22 C -2.354595 1.119517 -0.371287 7.552373 -0.420408 -0.079524 23 C -6.388834 -2.112406 1.287690 -0.420408 18.009779 0.539088 24 H 0.008999 -0.012970 0.023965 -0.079524 0.539088 0.516722 25 H 0.002726 0.010847 -0.058001 0.438710 -0.065173 -0.005209 26 H 0.005321 -0.049893 0.444057 -0.045795 -0.000250 -0.000213 27 H -0.049479 0.430295 -0.061574 0.011792 -0.001079 0.000056 28 H 0.464050 -0.062895 0.014787 -0.003592 0.014679 -0.000195 29 H -0.000842 0.000365 -0.000080 0.000062 -0.003028 -0.000000 25 26 27 28 29 1 C 0.000071 -0.000009 -0.000028 -0.001916 0.524678 2 C 0.000541 0.000100 0.000557 0.022526 -0.083513 3 O -0.000008 0.000012 0.000044 -0.011581 -0.005289 4 N 0.000810 0.000707 0.000406 0.005154 0.008384 5 C 0.000618 0.000016 0.000239 0.003084 -0.010499 6 O 0.000038 0.000009 -0.000005 -0.000039 0.000488 7 C -0.000019 -0.000016 0.000047 0.000977 -0.063447 8 H 0.000000 -0.000000 -0.000000 0.000006 -0.005385 9 C -0.000044 -0.000009 -0.000001 -0.000421 -0.018040 10 H 0.000000 0.000000 -0.000000 0.000001 0.000012 11 O -0.000000 0.000000 -0.000000 0.000027 -0.000065 12 C -0.000001 0.000005 -0.000084 -0.003377 0.002167 13 H -0.000000 -0.000000 0.000000 0.000000 -0.006013 14 C -0.000011 -0.000023 0.000083 0.006536 -0.009371 15 H -0.000000 0.000000 -0.000000 -0.000111 -0.000144 16 C 0.000037 0.000025 0.000008 -0.001941 0.021653 17 H -0.000000 -0.000000 0.000000 -0.000028 0.000018 18 C 0.027282 0.004693 0.026865 -0.083744 0.006917 19 C 0.002726 0.005321 -0.049479 0.464050 -0.000842 20 C 0.010847 -0.049893 0.430295 -0.062895 0.000365 21 C -0.058001 0.444057 -0.061574 0.014787 -0.000080 22 C 0.438710 -0.045795 0.011792 -0.003592 0.000062 23 C -0.065173 -0.000250 -0.001079 0.014679 -0.003028 24 H -0.005209 -0.000213 0.000056 -0.000195 -0.000000 25 H 0.547001 -0.004967 -0.000231 0.000063 0.000000 26 H -0.004967 0.546898 -0.004988 -0.000221 0.000000 27 H -0.000231 -0.004988 0.548498 -0.005146 -0.000000 28 H 0.000063 -0.000221 -0.005146 0.519624 0.000015 29 H 0.000000 0.000000 -0.000000 0.000015 0.514782 Mulliken charges: 1 1 C 0.117184 2 C 0.280875 3 O -0.508160 4 N 0.101657 5 C 0.324511 6 O -0.511873 7 C -0.091026 8 H 0.127404 9 C 0.068758 10 H 0.135201 11 O -0.367958 12 C -0.046626 13 H 0.135499 14 C -0.129062 15 H 0.133111 16 C -0.093071 17 H 0.136641 18 C -0.135023 19 C 0.456754 20 C -0.372404 21 C -0.067861 22 C -0.205304 23 C -0.170375 24 H 0.118110 25 H 0.104921 26 H 0.104540 27 H 0.103725 28 H 0.123678 29 H 0.126176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243360 2 C 0.280875 3 O -0.508160 4 N 0.101657 5 C 0.324511 6 O -0.511873 7 C 0.036378 9 C 0.203958 11 O -0.367958 12 C 0.088873 14 C 0.004049 16 C 0.043570 18 C -0.135023 19 C 0.580433 20 C -0.268680 21 C 0.036679 22 C -0.100383 23 C -0.052265 Electronic spatial extent (au): = 4001.5431 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2783 Y= -0.0473 Z= 0.3236 Tot= 0.4294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.7019 YY= -109.7844 ZZ= -101.9205 XY= 0.2169 XZ= -3.8974 YZ= -9.6065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4337 YY= -5.6488 ZZ= 2.2151 XY= 0.2169 XZ= -3.8974 YZ= -9.6065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.2832 YYY= -10.1515 ZZZ= -4.6516 XYY= 19.6027 XXY= 7.7785 XXZ= -3.6006 XZZ= 19.1343 YZZ= 9.0929 YYZ= 7.9970 XYZ= 19.3139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3952.0277 YYYY= -968.9267 ZZZZ= -551.1672 XXXY= -20.4519 XXXZ= -84.8821 YYYX= -1.0483 YYYZ= -49.1049 ZZZX= -13.3443 ZZZY= 3.4208 XXYY= -725.0487 XXZZ= -774.4022 YYZZ= -241.9325 XXYZ= -21.5372 YYXZ= -1.8426 ZZXY= 14.2042 N-N= 1.311950473071D+03 E-N=-4.532808750001D+03 KE= 8.147807727449D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-33\SP\RMP2-Full\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\ 19-Apr-2024\0\\#N MP2/6-311+G(2d,p) NMR Geom=Connectivity\\C14H11O3N e ndo product (MP2) NMR\\0,1\C\C,1,1.509244728\O,2,1.214105319,1,127.166 4131\N,2,1.404890369,1,107.883372,3,178.5832047,0\C,4,1.405197373,2,11 3.021135,1,0.04980413,0\O,5,1.214056756,4,124.9048131,2,-178.6896201,0 \C,1,1.531335615,2,105.5865822,3,-178.4610177,0\H,7,1.090073356,1,114. 4534814,2,-122.5732833,0\C,7,1.569274858,1,101.2164674,2,118.7618411,0 \H,9,1.086607307,7,115.5276259,1,156.006806,0\O,9,1.439720055,7,99.967 12383,1,36.60764014,0\C,1,1.570109029,2,113.9762748,3,-68.2889284,0\H, 12,1.086638551,1,115.5373849,2,91.57496225,0\C,12,1.513313802,1,106.89 7813,2,-42.58600191,0\H,14,1.082609555,12,125.9516763,1,101.0610337,0\ C,9,1.513457479,7,106.9960033,1,-69.82910508,0\H,16,1.082591192,9,125. 9354743,7,-100.6201569,0\C,4,1.421600708,2,123.6023469,1,-175.0748607, 0\C,18,1.395760236,4,119.4847328,2,48.24288732,0\C,19,1.393672207,18,1 19.2411597,4,179.7481926,0\C,20,1.396197463,19,120.2938196,18,-0.44246 063,0\C,21,1.396023383,20,119.9031718,19,0.21527191,0\C,18,1.395113549 ,4,119.4981929,2,-132.2397811,0\H,23,1.084162772,18,119.800769,4,0.165 93016,0\H,22,1.085179535,21,120.1505584,20,-179.9574317,0\H,21,1.08518 6251,20,120.0488441,19,-179.8196444,0\H,20,1.085231276,19,119.5592589, 18,179.6965743,0\H,19,1.084179954,18,119.8483725,4,-0.8780367,0\H,1,1. 089997414,2,110.8262892,3,57.02140731,0\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-815.8025649\MP2=-819.0047801\RMSD=4.365e-09\PG=C01 [X(C14H11 N1O3)]\\@ The archive entry for this job was punched. Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 12 days 6 hours 8 minutes 2.6 seconds. Elapsed time: 0 days 19 hours 7 minutes 19.2 seconds. File lengths (MBytes): RWF= 653681 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 19 03:36:34 2024. -----Kestrel cluster job statistics----- Time info: real 1148m26.760s user 17466m32.419s sys 181m51.994s Disk space usage: 20K /scratch/307873.kestrel.chem.wisc.edu