Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384980/Gau-123448.inp" -scrdir="/scratch/webmo-1704971/384980/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 123450. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 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; --------------------------- C14H12O3N2 imine p-a o-n C1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 N 14 B22 15 A21 16 D20 0 O 23 B23 14 A22 15 D21 0 O 23 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 5 B26 6 A25 7 D24 0 H 4 B27 5 A26 6 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.42092 B2 1.36162 B3 1.39981 B4 1.3807 B5 1.40611 B6 1.39545 B7 1.39532 B8 1.08081 B9 1.08301 B10 1.40359 B11 1.27544 B12 1.4746 B13 1.40484 B14 1.39074 B15 1.3846 B16 1.39408 B17 1.40248 B18 1.08151 B19 1.08333 B20 1.08261 B21 1.08064 B22 1.47437 B23 1.22502 B24 1.22757 B25 1.08856 B26 1.08302 B27 1.08289 B28 1.08772 B29 1.09409 B30 1.09408 A1 118.46641 A2 115.78443 A3 120.47223 A4 120.68862 A5 118.20966 A6 119.50224 A7 121.11958 A8 120.09774 A9 124.43598 A10 120.85303 A11 120.36754 A12 124.26976 A13 122.39465 A14 119.54929 A15 119.50473 A16 116.4406 A17 117.32134 A18 119.63243 A19 119.87287 A20 121.49451 A21 115.889 A22 117.45865 A23 118.08539 A24 117.27625 A25 120.14506 A26 120.96403 A27 105.85918 A28 111.32114 A29 111.31417 D1 -179.03542 D2 -179.69558 D3 -0.28745 D4 -1.58901 D5 1.20628 D6 179.06033 D7 179.0885 D8 -179.40851 D9 -27.69084 D10 179.45483 D11 -169.44554 D12 -175.28441 D13 -1.68441 D14 1.02485 D15 0.94927 D16 -179.06319 D17 179.54867 D18 -178.92532 D19 -179.86477 D20 176.81144 D21 32.10598 D22 -146.59712 D23 12.27396 D24 176.24149 D25 178.92348 D26 -179.93575 D27 -61.18891 D28 61.31081 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.420915 3 6 0 1.196995 0.000000 2.069922 4 6 0 1.131580 -0.021218 3.468038 5 6 0 2.287444 -0.016797 4.223213 6 6 0 3.549477 0.002981 3.603513 7 6 0 3.600012 -0.016153 2.209111 8 6 0 2.442142 0.000195 1.440216 9 1 0 2.523039 0.001141 0.362435 10 1 0 4.570645 -0.031038 1.728952 11 7 0 4.772257 -0.003156 4.292597 12 6 0 4.863046 0.483259 5.468144 13 6 0 6.150359 0.460412 6.187004 14 6 0 6.301959 0.773234 7.548159 15 6 0 7.547066 0.832300 8.164910 16 6 0 8.686039 0.541870 7.433129 17 6 0 8.569848 0.215283 6.082832 18 6 0 7.326881 0.186919 5.474295 19 1 0 7.228052 -0.040414 4.421577 20 1 0 9.456092 -0.008748 5.501474 21 1 0 9.656423 0.569239 7.912349 22 1 0 7.600041 1.091476 9.212671 23 7 0 5.139504 1.026039 8.419104 24 8 0 5.290827 1.807157 9.350572 25 8 0 4.096307 0.424986 8.179534 26 1 0 4.019387 0.953138 5.970551 27 1 0 2.212215 -0.064224 5.302578 28 1 0 0.157643 -0.053867 3.940291 29 1 0 -1.046316 0.001173 -0.297245 30 1 0 0.491181 0.893045 -0.397806 31 1 0 0.489295 -0.894116 -0.397676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420915 0.000000 3 C 2.391103 1.361619 0.000000 4 C 3.648042 2.339153 1.399806 0.000000 5 C 4.802937 3.617396 2.413715 1.380699 0.000000 6 C 5.058073 4.166837 2.808217 2.421810 1.406110 7 C 4.223804 3.685323 2.407099 2.770935 2.404047 8 C 2.835186 2.442218 1.395321 2.414558 2.787345 9 H 2.548939 2.736076 2.161922 3.403150 3.868001 10 H 4.886823 4.581119 3.390979 3.853789 3.381501 11 N 6.418788 5.569650 4.209844 3.732928 2.485819 12 C 7.333714 6.345299 5.022090 4.263656 2.904073 13 C 8.736012 7.794517 6.457410 5.728253 4.359623 14 C 9.863431 8.823587 7.527923 6.634106 5.272167 15 C 11.149739 10.155412 8.841097 7.996722 6.627335 16 C 11.445187 10.577694 9.227317 8.550372 7.180368 17 C 10.511398 9.758182 8.396949 7.888023 6.555963 18 C 9.148007 8.375441 7.014285 6.515377 5.196406 19 H 8.473294 7.826260 6.473451 6.170622 4.944645 20 H 10.940017 10.298966 8.943618 8.569277 7.281726 21 H 12.497032 11.649431 10.296596 9.631899 8.261659 22 H 11.992717 10.939077 9.654490 8.722378 7.372018 23 N 9.917085 8.743106 7.543755 6.455483 5.179504 24 O 10.894580 9.702481 8.545943 7.432799 6.215861 25 O 9.157790 7.914498 6.775986 5.584523 4.372601 26 H 7.260263 6.145171 4.908082 3.943522 2.644540 27 H 5.745899 4.468257 3.388932 2.129591 1.083022 28 H 3.943812 2.524878 2.140429 1.082887 2.148830 29 H 1.087719 2.011679 3.261277 4.349838 5.616834 30 H 1.094092 2.084835 2.717607 4.023772 5.040654 31 H 1.094075 2.084737 2.718331 4.014751 5.035439 6 7 8 9 10 6 C 0.000000 7 C 1.395449 0.000000 8 C 2.430238 1.390011 0.000000 9 H 3.399731 2.137845 1.080813 0.000000 10 H 2.134930 1.083007 2.148225 2.461929 0.000000 11 N 1.403590 2.390657 3.683141 4.528264 2.571712 12 C 2.330875 3.530717 4.724229 5.637051 3.785705 13 C 3.694354 4.749211 6.041082 6.877062 4.755128 14 C 4.871311 6.035651 7.266550 8.155427 6.124334 15 C 6.121669 7.195182 8.483759 9.317204 7.143248 16 C 6.429667 7.312278 8.671486 9.395193 7.057076 17 C 5.603233 6.305438 7.690835 8.326626 5.916974 18 C 4.219294 4.959054 6.337929 7.017301 4.655313 19 H 3.768691 4.249502 5.638715 6.214138 3.783138 20 H 6.204071 6.718138 8.104899 8.630008 6.172521 21 H 7.495432 8.339647 9.708665 10.402360 8.028690 22 H 7.003895 8.141064 9.391799 10.261163 8.151278 23 N 5.173466 6.482300 7.552019 8.532656 6.796996 24 O 6.270250 7.561996 8.599643 9.576479 7.873165 25 O 4.627859 6.007234 6.952347 7.985102 6.484055 26 H 2.593546 3.906895 4.890781 5.881864 4.389038 27 H 2.163240 3.390845 3.869736 4.950343 4.281834 28 H 3.408987 3.853351 3.387069 4.289427 4.936105 29 H 6.028037 5.279251 3.897192 3.629804 5.971329 30 H 5.114289 4.157823 2.825200 2.345615 4.692447 31 H 5.116543 4.152435 2.826880 2.348483 4.682400 11 12 13 14 15 11 N 0.000000 12 C 1.275443 0.000000 13 C 2.388061 1.474603 0.000000 14 C 3.679871 2.545784 1.404843 0.000000 15 C 4.836565 3.820777 2.449736 1.390742 0.000000 16 C 5.047542 4.298822 2.826506 2.398040 1.384598 17 C 4.204089 3.766966 2.434106 2.757138 2.400384 18 C 2.821107 2.481600 1.402483 2.386450 2.775682 19 H 2.459462 2.638710 2.128140 3.360830 3.856934 20 H 4.837326 4.619442 3.408509 3.840438 3.383139 21 H 6.106170 5.381262 3.909111 3.380337 2.140648 22 H 5.779422 4.677879 3.413867 2.134689 1.080640 23 N 4.268743 3.013171 2.514763 1.474367 2.428683 24 O 5.397153 4.124191 3.544105 2.310861 2.728874 25 O 3.968437 2.818319 2.861916 2.320520 3.474746 26 H 2.072882 1.088559 2.197879 2.780530 4.156241 27 H 2.752745 2.711836 4.070188 4.740251 6.120240 28 H 4.628321 4.976310 6.420658 7.173104 8.557819 29 H 7.410969 8.269987 9.697861 10.776994 12.089047 30 H 6.413320 7.327381 8.693284 9.844687 11.095464 31 H 6.413753 7.445449 8.788651 9.985160 11.229894 16 17 18 19 20 16 C 0.000000 17 C 1.394080 0.000000 18 C 2.410463 1.384229 0.000000 19 H 3.396207 2.150713 1.081509 0.000000 20 H 2.151151 1.083325 2.138355 2.476154 0.000000 21 H 1.082611 2.157095 3.393677 4.295829 2.487271 22 H 2.155975 3.391774 3.855943 4.937016 4.292831 23 N 3.712745 4.228800 3.763063 4.634606 5.311899 24 O 4.099390 4.895321 4.668642 5.609042 5.955039 25 O 4.651497 4.944968 4.220380 4.913926 6.007281 26 H 4.907740 4.611262 3.431164 3.698919 5.541031 27 H 6.842294 6.411429 5.123707 5.092676 7.246819 28 H 9.235169 8.684937 7.335470 7.086784 9.428705 29 H 12.440650 11.542177 10.171313 9.525449 11.996908 30 H 11.340307 10.378965 9.039192 8.335661 10.769604 31 H 11.426730 10.417442 9.077514 8.328557 10.769740 21 22 23 24 25 21 H 0.000000 22 H 2.488428 0.000000 23 N 4.568153 2.586170 0.000000 24 O 4.760184 2.421505 1.225021 0.000000 25 O 5.568401 3.713184 1.227566 2.169932 0.000000 26 H 5.974457 4.832346 2.693583 3.710856 2.272546 27 H 7.913811 6.756711 4.412531 5.419057 3.473616 28 H 10.314665 9.192339 6.785639 7.686620 5.806338 29 H 13.500694 12.899099 10.737293 11.683379 9.923809 30 H 12.375992 11.955608 9.968074 10.904270 9.315943 31 H 12.459300 12.118748 10.151209 11.197318 9.397824 26 27 28 29 30 26 H 0.000000 27 H 2.178780 0.000000 28 H 4.477620 2.465197 0.000000 29 H 8.114977 6.479222 4.405595 0.000000 30 H 7.280647 6.030978 4.452750 1.780293 0.000000 31 H 7.511872 6.012493 4.431024 1.780374 1.787162 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.548337 -0.234538 0.294895 2 8 0 5.518422 0.709687 0.036604 3 6 0 4.230908 0.269117 -0.010440 4 6 0 3.264146 1.242293 -0.289290 5 6 0 1.927345 0.902971 -0.353730 6 6 0 1.513185 -0.424746 -0.146884 7 6 0 2.491166 -1.391357 0.090801 8 6 0 3.837350 -1.056221 0.178003 9 1 0 4.563242 -1.831192 0.379642 10 1 0 2.178005 -2.419892 0.220990 11 7 0 0.179592 -0.858490 -0.205709 12 6 0 -0.779697 -0.062195 0.063424 13 6 0 -2.177369 -0.525947 -0.013391 14 6 0 -3.296554 0.320399 0.055216 15 6 0 -4.599025 -0.166782 0.074862 16 6 0 -4.819085 -1.531163 -0.009695 17 6 0 -3.730662 -2.398384 -0.091689 18 6 0 -2.438461 -1.902175 -0.082566 19 1 0 -1.586815 -2.567715 -0.120201 20 1 0 -3.893410 -3.467636 -0.153392 21 1 0 -5.831389 -1.914933 -0.012440 22 1 0 -5.418740 0.534182 0.141936 23 7 0 -3.157834 1.788076 0.076154 24 8 0 -4.008944 2.427312 0.682509 25 8 0 -2.216165 2.288306 -0.532080 26 1 0 -0.611661 0.964642 0.383315 27 1 0 1.200759 1.667101 -0.600945 28 1 0 3.589715 2.260041 -0.464895 29 1 0 7.477919 0.330231 0.288077 30 1 0 6.418312 -0.707474 1.272884 31 1 0 6.585751 -1.004537 -0.481444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761566 0.1489909 0.1306118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7259434325 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.22D-07 NBFU= 584 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -876.029377795 A.U. after 19 cycles NFock= 19 Conv=0.27D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 584 NBasis= 585 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 584 NOA= 67 NOB= 67 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.22630701D+03 Differentiating once with respect to magnetic field using GIAOs. 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= 31 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 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.15D-12 3.33D-08 XBig12= 6.79D+02 4.47D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.15D-12 3.33D-08 XBig12= 1.72D+00 4.26D-01. 3 vectors produced by pass 2 Test12= 1.15D-12 3.33D-08 XBig12= 1.03D-02 3.97D-02. 3 vectors produced by pass 3 Test12= 1.15D-12 3.33D-08 XBig12= 6.66D-05 2.75D-03. 3 vectors produced by pass 4 Test12= 1.15D-12 3.33D-08 XBig12= 5.70D-07 2.24D-04. 3 vectors produced by pass 5 Test12= 1.15D-12 3.33D-08 XBig12= 1.87D-09 1.21D-05. 3 vectors produced by pass 6 Test12= 1.15D-12 3.33D-08 XBig12= 1.03D-11 1.23D-06. 1 vectors produced by pass 7 Test12= 1.15D-12 3.33D-08 XBig12= 4.51D-14 5.49D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 127.3140 Anisotropy = 73.9754 XX= 144.6556 YX= -39.2806 ZX= 10.1991 XY= -34.6612 YY= 128.5063 ZY= -6.8803 XZ= 9.8053 YZ= -7.3026 ZZ= 108.7800 Eigenvalues: 98.6696 106.6414 176.6309 2 O Isotropic = 217.1118 Anisotropy = 83.4268 XX= 212.5693 YX= 42.3141 ZX= -12.9155 XY= 85.1490 YY= 171.2296 ZY= 25.9940 XZ= -20.1998 YZ= 18.3855 ZZ= 267.5366 Eigenvalues: 119.7150 258.8908 272.7297 3 C Isotropic = 15.7381 Anisotropy = 140.6605 XX= -62.0743 YX= -13.5312 ZX= -14.2698 XY= -17.4400 YY= 4.3630 ZY= 16.9239 XZ= -21.2841 YZ= 13.6161 ZZ= 104.9255 Eigenvalues: -66.6895 4.3920 109.5118 4 C Isotropic = 59.9871 Anisotropy = 148.1427 XX= 46.2045 YX= -22.2247 ZX= -7.0123 XY= -21.0069 YY= -16.3538 ZY= 32.8035 XZ= -6.1613 YZ= 39.7880 ZZ= 150.1107 Eigenvalues: -29.1766 50.3890 158.7489 5 C Isotropic = 60.5700 Anisotropy = 167.2513 XX= 19.8372 YX= 38.3285 ZX= -21.5845 XY= 32.3455 YY= 3.3331 ZY= 39.6661 XZ= 2.1074 YZ= 55.8984 ZZ= 158.5397 Eigenvalues: -34.7909 44.4300 172.0709 6 C Isotropic = 33.1813 Anisotropy = 155.6994 XX= -44.9278 YX= -17.2106 ZX= -5.0542 XY= -17.3341 YY= 15.6892 ZY= 19.9580 XZ= -21.5068 YZ= 36.3398 ZZ= 128.7825 Eigenvalues: -49.6958 12.2589 136.9809 7 C Isotropic = 48.0562 Anisotropy = 163.4801 XX= 31.9203 YX= -15.4146 ZX= -13.1094 XY= -23.1336 YY= -41.1007 ZY= 30.3281 XZ= 2.5965 YZ= 20.1236 ZZ= 153.3491 Eigenvalues: -48.5660 35.6917 157.0429 8 C Isotropic = 71.0667 Anisotropy = 156.0916 XX= 27.2700 YX= 42.9987 ZX= -22.2839 XY= 24.4682 YY= 17.4631 ZY= 28.8444 XZ= -17.3524 YZ= 29.2096 ZZ= 168.4671 Eigenvalues: -18.2589 56.3313 175.1278 9 H Isotropic = 25.0023 Anisotropy = 7.8227 XX= 27.6264 YX= 3.5768 ZX= -0.1100 XY= 2.7878 YY= 26.2941 ZY= -0.5550 XZ= 0.3707 YZ= -0.5019 ZZ= 21.0865 Eigenvalues: 20.9914 23.7981 30.2175 10 H Isotropic = 24.2266 Anisotropy = 6.9121 XX= 28.7388 YX= -0.5150 ZX= 0.4508 XY= -0.6845 YY= 23.2576 ZY= 0.0066 XZ= 0.5815 YZ= 0.1836 ZZ= 20.6834 Eigenvalues: 20.6436 23.2016 28.8347 11 N Isotropic = -110.9565 Anisotropy = 503.7310 XX= -426.1086 YX= -15.9182 ZX= 38.6177 XY= -11.1086 YY= -100.7939 ZY= -78.2798 XZ= 44.1466 YZ= -111.5829 ZZ= 194.0330 Eigenvalues: -429.0227 -128.7109 224.8642 12 C Isotropic = 27.0722 Anisotropy = 146.4253 XX= -17.9076 YX= -64.5159 ZX= -13.7780 XY= -30.2431 YY= -1.2660 ZY= -40.7332 XZ= 40.5385 YZ= -51.1656 ZZ= 100.3902 Eigenvalues: -60.3276 16.8550 124.6891 13 C Isotropic = 43.4746 Anisotropy = 180.5666 XX= -25.9282 YX= 4.5573 ZX= -1.1036 XY= -15.5395 YY= -7.1851 ZY= -7.7226 XZ= 7.2482 YZ= -5.5691 ZZ= 163.5372 Eigenvalues: -27.4264 -6.0021 163.8524 14 C Isotropic = 24.4275 Anisotropy = 111.9766 XX= 15.2501 YX= -11.7142 ZX= 1.3030 XY= 3.3884 YY= -38.8262 ZY= -3.8441 XZ= -28.1596 YZ= -3.6528 ZZ= 96.8585 Eigenvalues: -39.3153 13.5191 99.0785 15 C Isotropic = 52.2678 Anisotropy = 175.0556 XX= -16.7487 YX= 25.3983 ZX= 6.5322 XY= 42.4373 YY= 5.6578 ZY= -8.9821 XZ= 6.9750 YZ= -16.3489 ZZ= 167.8941 Eigenvalues: -42.0594 29.8912 168.9715 16 C Isotropic = 49.6507 Anisotropy = 181.8189 XX= -45.6806 YX= -33.9120 ZX= 3.0076 XY= -27.4962 YY= 24.7082 ZY= -9.1940 XZ= 2.2433 YZ= -12.7412 ZZ= 169.9247 Eigenvalues: -57.2001 35.2890 170.8634 17 C Isotropic = 45.6194 Anisotropy = 190.3201 XX= 29.2972 YX= -15.6856 ZX= 2.1626 XY= -13.2364 YY= -64.3116 ZY= -14.2585 XZ= 1.8178 YZ= -9.0917 ZZ= 171.8725 Eigenvalues: -67.0245 31.3831 172.4994 18 C Isotropic = 49.0836 Anisotropy = 189.2403 XX= -13.6192 YX= 46.4347 ZX= 2.5646 XY= 34.0233 YY= -14.1726 ZY= -10.3471 XZ= 9.2532 YZ= 4.3910 ZZ= 175.0425 Eigenvalues: -54.2977 26.3046 175.2438 19 H Isotropic = 22.9033 Anisotropy = 8.2324 XX= 26.0198 YX= 3.0190 ZX= -0.1022 XY= 2.9511 YY= 24.5884 ZY= 0.3099 XZ= -0.4688 YZ= -0.9685 ZZ= 18.1017 Eigenvalues: 18.0823 22.2361 28.3916 20 H Isotropic = 24.1236 Anisotropy = 5.9057 XX= 27.9953 YX= -0.4835 ZX= -0.2732 XY= -0.5670 YY= 23.3925 ZY= 0.1242 XZ= -0.0684 YZ= 0.5988 ZZ= 20.9831 Eigenvalues: 20.9288 23.3813 28.0608 21 H Isotropic = 24.3257 Anisotropy = 5.0700 XX= 24.4665 YX= -1.1740 ZX= -0.2955 XY= -0.9986 YY= 27.3118 ZY= 0.3581 XZ= -0.2951 YZ= 0.3196 ZZ= 21.1989 Eigenvalues: 21.1624 24.1091 27.7057 22 H Isotropic = 23.5981 Anisotropy = 5.8229 XX= 24.2960 YX= 2.1888 ZX= -0.5393 XY= 2.1109 YY= 25.9423 ZY= 0.5661 XZ= 0.1649 YZ= 1.2315 ZZ= 20.5562 Eigenvalues: 20.3229 22.9914 27.4801 23 N Isotropic = -151.7900 Anisotropy = 286.0385 XX= -125.4160 YX= -16.1033 ZX= 112.5446 XY= -20.6292 YY= -284.7145 ZY= -5.4672 XZ= 120.6227 YZ= -11.2952 ZZ= -45.2394 Eigenvalues: -286.9535 -207.3188 38.9023 24 O Isotropic = -336.2170 Anisotropy = 717.5860 XX= -400.4970 YX= -57.5750 ZX= 357.3353 XY= 123.6948 YY= -478.4891 ZY= -112.9648 XZ= 406.5936 YZ= -19.5764 ZZ= -129.6649 Eigenvalues: -690.5508 -460.2739 142.1737 25 O Isotropic = -353.8493 Anisotropy = 721.8533 XX= -418.3316 YX= 34.3363 ZX= 373.5816 XY= -165.2923 YY= -467.8088 ZY= 55.2535 XZ= 433.8032 YZ= -57.2877 ZZ= -175.4076 Eigenvalues: -728.8483 -460.0858 127.3862 26 H Isotropic = 22.5282 Anisotropy = 8.6425 XX= 26.7269 YX= -4.9789 ZX= -1.6537 XY= -0.6943 YY= 22.4080 ZY= -1.3011 XZ= -1.6826 YZ= 0.1102 ZZ= 18.4496 Eigenvalues: 17.7967 21.4980 28.2899 27 H Isotropic = 24.1786 Anisotropy = 7.0663 XX= 27.8507 YX= 1.9898 ZX= -0.3007 XY= 1.9415 YY= 24.3675 ZY= -0.1672 XZ= -0.7905 YZ= -2.9238 ZZ= 20.3175 Eigenvalues: 19.7933 23.8529 28.8895 28 H Isotropic = 24.6807 Anisotropy = 6.6477 XX= 28.6417 YX= -1.4705 ZX= 0.8566 XY= -1.0309 YY= 24.2978 ZY= -0.5502 XZ= 1.0454 YZ= -0.4250 ZZ= 21.1025 Eigenvalues: 20.9497 23.9799 29.1125 29 H Isotropic = 27.9140 Anisotropy = 7.9074 XX= 33.0904 YX= 0.9110 ZX= 0.6905 XY= -1.2021 YY= 26.8222 ZY= -0.6272 XZ= 1.1363 YZ= -0.3792 ZZ= 23.8292 Eigenvalues: 23.6649 26.8914 33.1856 30 H Isotropic = 28.2196 Anisotropy = 7.8867 XX= 28.1750 YX= -2.8228 ZX= 3.3181 XY= -0.6987 YY= 27.8726 ZY= -3.1321 XZ= 2.9317 YZ= -2.5857 ZZ= 28.6113 Eigenvalues: 24.9249 26.2566 33.4774 31 H Isotropic = 28.1992 Anisotropy = 7.9265 XX= 29.1210 YX= -4.1420 ZX= -1.9451 XY= -2.0979 YY= 29.5829 ZY= 2.4003 XZ= -2.0074 YZ= 1.4591 ZZ= 25.8937 Eigenvalues: 24.8789 26.2352 33.4835 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (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 -- -19.16885 -19.16870 -19.16602 -14.56263 -14.32528 Alpha occ. eigenvalues -- -10.25105 -10.24368 -10.23289 -10.22836 -10.22184 Alpha occ. eigenvalues -- -10.20881 -10.20879 -10.20462 -10.20405 -10.19968 Alpha occ. eigenvalues -- -10.18382 -10.18259 -10.18177 -10.17895 -1.24397 Alpha occ. eigenvalues -- -1.08020 -1.07046 -0.95225 -0.90338 -0.86038 Alpha occ. eigenvalues -- -0.82009 -0.79711 -0.76811 -0.75669 -0.72356 Alpha occ. eigenvalues -- -0.70699 -0.66589 -0.62925 -0.62725 -0.60703 Alpha occ. eigenvalues -- -0.58603 -0.56188 -0.55401 -0.54742 -0.53060 Alpha occ. eigenvalues -- -0.52292 -0.51643 -0.49961 -0.48208 -0.47789 Alpha occ. eigenvalues -- -0.46742 -0.46017 -0.45573 -0.43616 -0.42981 Alpha occ. eigenvalues -- -0.41611 -0.41299 -0.40391 -0.39478 -0.38383 Alpha occ. eigenvalues -- -0.37671 -0.36797 -0.34287 -0.33056 -0.32958 Alpha occ. eigenvalues -- -0.32360 -0.31617 -0.28798 -0.28415 -0.27542 Alpha occ. eigenvalues -- -0.26786 -0.22050 Alpha virt. eigenvalues -- -0.10579 -0.07581 -0.02831 -0.02401 -0.00981 Alpha virt. eigenvalues -- -0.00332 -0.00095 0.01534 0.01601 0.02264 Alpha virt. eigenvalues -- 0.02576 0.03120 0.03404 0.03816 0.04279 Alpha virt. eigenvalues -- 0.04600 0.05091 0.05348 0.05915 0.06530 Alpha virt. eigenvalues -- 0.07364 0.07724 0.08302 0.08731 0.09136 Alpha virt. eigenvalues -- 0.09260 0.10324 0.10957 0.11051 0.11421 Alpha virt. eigenvalues -- 0.11693 0.12447 0.12867 0.13090 0.13310 Alpha virt. eigenvalues -- 0.13882 0.14021 0.14334 0.14542 0.14659 Alpha virt. eigenvalues -- 0.14853 0.15220 0.15866 0.16305 0.16364 Alpha virt. eigenvalues -- 0.16817 0.17346 0.17687 0.17835 0.18594 Alpha virt. eigenvalues -- 0.18778 0.19010 0.19258 0.19616 0.19893 Alpha virt. eigenvalues -- 0.20017 0.20506 0.20668 0.21042 0.21351 Alpha virt. eigenvalues -- 0.21379 0.21651 0.22206 0.22616 0.22737 Alpha virt. eigenvalues -- 0.23095 0.23474 0.24099 0.24510 0.24740 Alpha virt. eigenvalues -- 0.24892 0.25138 0.25542 0.26139 0.26340 Alpha virt. eigenvalues -- 0.26780 0.27402 0.27455 0.27712 0.28069 Alpha virt. eigenvalues -- 0.28556 0.28956 0.29552 0.30020 0.30297 Alpha virt. eigenvalues -- 0.30589 0.30855 0.31084 0.31517 0.32441 Alpha virt. eigenvalues -- 0.32660 0.33048 0.33501 0.34183 0.34694 Alpha virt. eigenvalues -- 0.34889 0.35035 0.35373 0.36200 0.37104 Alpha virt. eigenvalues -- 0.37469 0.38033 0.39391 0.40191 0.40586 Alpha virt. eigenvalues -- 0.41423 0.42219 0.42700 0.43285 0.43695 Alpha virt. eigenvalues -- 0.45221 0.47243 0.47940 0.48199 0.49063 Alpha virt. eigenvalues -- 0.49917 0.50079 0.51022 0.51391 0.51834 Alpha virt. eigenvalues -- 0.52274 0.52287 0.52986 0.53118 0.53280 Alpha virt. eigenvalues -- 0.54244 0.55227 0.55911 0.56798 0.57029 Alpha virt. eigenvalues -- 0.58394 0.58540 0.59046 0.59270 0.59462 Alpha virt. eigenvalues -- 0.59890 0.60491 0.60833 0.61573 0.61890 Alpha virt. eigenvalues -- 0.62890 0.63318 0.63764 0.63927 0.64384 Alpha virt. eigenvalues -- 0.65115 0.65689 0.66577 0.67203 0.67830 Alpha virt. eigenvalues -- 0.68529 0.69031 0.69193 0.70221 0.70900 Alpha virt. eigenvalues -- 0.71553 0.71693 0.72575 0.72928 0.73739 Alpha virt. eigenvalues -- 0.74135 0.74341 0.75004 0.75917 0.76399 Alpha virt. eigenvalues -- 0.76770 0.77536 0.78011 0.78266 0.79325 Alpha virt. eigenvalues -- 0.80061 0.80715 0.81696 0.81912 0.82363 Alpha virt. eigenvalues -- 0.83093 0.83523 0.84099 0.84442 0.84687 Alpha virt. eigenvalues -- 0.85131 0.85837 0.86655 0.87702 0.88426 Alpha virt. eigenvalues -- 0.88915 0.89274 0.89982 0.90664 0.91626 Alpha virt. eigenvalues -- 0.92349 0.92894 0.94503 0.94919 0.95950 Alpha virt. eigenvalues -- 0.97286 0.98111 0.98472 0.99533 1.00286 Alpha virt. eigenvalues -- 1.01394 1.02530 1.04208 1.04821 1.05218 Alpha virt. eigenvalues -- 1.06367 1.06958 1.08550 1.09077 1.11187 Alpha virt. eigenvalues -- 1.11553 1.12645 1.13873 1.14620 1.15109 Alpha virt. eigenvalues -- 1.15533 1.16108 1.17160 1.17613 1.17907 Alpha virt. eigenvalues -- 1.19463 1.19838 1.20826 1.22006 1.22394 Alpha virt. eigenvalues -- 1.23373 1.23973 1.24840 1.25664 1.26166 Alpha virt. eigenvalues -- 1.27121 1.28549 1.29556 1.30703 1.31218 Alpha virt. eigenvalues -- 1.32207 1.32541 1.32996 1.34030 1.34525 Alpha virt. eigenvalues -- 1.34993 1.36446 1.36997 1.38269 1.39752 Alpha virt. eigenvalues -- 1.40288 1.41176 1.42398 1.43067 1.43377 Alpha virt. eigenvalues -- 1.45735 1.48046 1.48352 1.49919 1.51116 Alpha virt. eigenvalues -- 1.52088 1.53703 1.53798 1.54393 1.55327 Alpha virt. eigenvalues -- 1.57411 1.58162 1.59413 1.60152 1.61342 Alpha virt. eigenvalues -- 1.62815 1.63860 1.64804 1.65365 1.66229 Alpha virt. eigenvalues -- 1.66791 1.67887 1.70213 1.71489 1.71814 Alpha virt. eigenvalues -- 1.73123 1.74749 1.75899 1.77224 1.78395 Alpha virt. eigenvalues -- 1.79174 1.80387 1.82845 1.83751 1.84826 Alpha virt. eigenvalues -- 1.85060 1.87760 1.88046 1.89624 1.92442 Alpha virt. eigenvalues -- 1.93300 1.96260 1.97186 1.98274 1.99962 Alpha virt. eigenvalues -- 2.01983 2.04252 2.06319 2.08921 2.11510 Alpha virt. eigenvalues -- 2.14585 2.15764 2.17384 2.17894 2.19857 Alpha virt. eigenvalues -- 2.23267 2.23647 2.24344 2.28586 2.28799 Alpha virt. eigenvalues -- 2.29667 2.32179 2.35332 2.36214 2.38568 Alpha virt. eigenvalues -- 2.39051 2.39926 2.49098 2.50788 2.51210 Alpha virt. eigenvalues -- 2.54249 2.55495 2.59579 2.61673 2.62006 Alpha virt. eigenvalues -- 2.62588 2.62643 2.63521 2.64342 2.65678 Alpha virt. eigenvalues -- 2.66953 2.67050 2.67538 2.70128 2.74193 Alpha virt. eigenvalues -- 2.74404 2.75071 2.76627 2.78012 2.78403 Alpha virt. eigenvalues -- 2.80422 2.81029 2.82002 2.83581 2.84378 Alpha virt. eigenvalues -- 2.85142 2.87196 2.89115 2.89788 2.91169 Alpha virt. eigenvalues -- 2.92028 2.94658 2.96860 2.98622 3.02081 Alpha virt. eigenvalues -- 3.03651 3.05082 3.09124 3.09591 3.10363 Alpha virt. eigenvalues -- 3.10866 3.11498 3.12413 3.12952 3.13462 Alpha virt. eigenvalues -- 3.14598 3.17173 3.18110 3.19953 3.20812 Alpha virt. eigenvalues -- 3.23382 3.25122 3.27091 3.27456 3.27912 Alpha virt. eigenvalues -- 3.28554 3.30153 3.30532 3.31219 3.32074 Alpha virt. eigenvalues -- 3.34608 3.34785 3.35682 3.36504 3.37151 Alpha virt. eigenvalues -- 3.38354 3.39400 3.41360 3.42071 3.42875 Alpha virt. eigenvalues -- 3.44621 3.45823 3.46360 3.48299 3.48547 Alpha virt. eigenvalues -- 3.49664 3.50510 3.52838 3.53625 3.54261 Alpha virt. eigenvalues -- 3.55324 3.57407 3.57857 3.58264 3.58673 Alpha virt. eigenvalues -- 3.59841 3.60500 3.60931 3.61749 3.62976 Alpha virt. eigenvalues -- 3.63814 3.64436 3.65421 3.66170 3.68441 Alpha virt. eigenvalues -- 3.71873 3.73528 3.74413 3.75244 3.76589 Alpha virt. eigenvalues -- 3.77236 3.78197 3.78852 3.81431 3.82813 Alpha virt. eigenvalues -- 3.84446 3.85223 3.86022 3.86878 3.90820 Alpha virt. eigenvalues -- 3.91304 3.92534 3.92934 3.95183 3.95908 Alpha virt. eigenvalues -- 3.96478 3.96975 4.01756 4.02257 4.04897 Alpha virt. eigenvalues -- 4.07740 4.11054 4.12653 4.14368 4.16164 Alpha virt. eigenvalues -- 4.16662 4.24059 4.26199 4.33984 4.34556 Alpha virt. eigenvalues -- 4.41040 4.52865 4.54383 4.56686 4.59880 Alpha virt. eigenvalues -- 4.65860 4.69201 4.77307 4.80108 4.82067 Alpha virt. eigenvalues -- 4.84513 4.86437 4.90030 5.00993 5.02705 Alpha virt. eigenvalues -- 5.03347 5.04194 5.06472 5.07583 5.11171 Alpha virt. eigenvalues -- 5.13882 5.16364 5.27029 5.28956 5.31975 Alpha virt. eigenvalues -- 5.40931 5.42816 5.49660 5.54485 5.75738 Alpha virt. eigenvalues -- 5.89918 5.96024 6.31037 6.74605 6.78882 Alpha virt. eigenvalues -- 6.80725 6.82538 6.93598 6.97753 6.98338 Alpha virt. eigenvalues -- 7.03029 7.03729 7.07531 7.14491 7.25126 Alpha virt. eigenvalues -- 7.26436 7.44258 7.51181 23.65019 23.71814 Alpha virt. eigenvalues -- 23.93895 23.98687 23.99831 24.01627 24.03679 Alpha virt. eigenvalues -- 24.06525 24.10729 24.11318 24.13003 24.15299 Alpha virt. eigenvalues -- 24.16822 24.23211 35.56951 35.73424 49.93360 Alpha virt. eigenvalues -- 50.01832 50.04203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865622 0.209279 -0.051567 0.097431 0.055927 -0.030912 2 O 0.209279 8.406203 0.516665 -0.709627 0.031659 -0.062535 3 C -0.051567 0.516665 7.123986 -1.023404 0.356817 -1.456653 4 C 0.097431 -0.709627 -1.023404 11.493116 -1.307537 0.368638 5 C 0.055927 0.031659 0.356817 -1.307537 8.853864 -0.605668 6 C -0.030912 -0.062535 -1.456653 0.368638 -0.605668 10.146426 7 C 0.006477 0.059330 1.376447 -2.896090 -1.848763 -1.993404 8 C -0.231080 0.102409 -0.556939 -0.293434 -0.417964 0.682486 9 H 0.000167 -0.007697 -0.141207 -0.001554 -0.002547 0.049177 10 H 0.000476 -0.000382 -0.002488 -0.006904 0.028600 -0.033657 11 N 0.000609 0.001461 -0.000678 -0.001596 0.213338 0.314225 12 C -0.005970 0.000978 -0.295494 0.556537 0.914949 0.170465 13 C -0.000317 0.000581 -0.043049 -0.228845 -0.888971 -1.133149 14 C -0.000100 -0.000034 -0.013039 -0.006493 0.000539 0.076989 15 C -0.000019 -0.000000 -0.008398 0.041470 0.160320 -0.245896 16 C 0.000001 0.000001 0.000854 -0.005554 -0.020168 0.000282 17 C 0.000009 -0.000004 -0.000114 0.012226 0.053117 0.059172 18 C -0.000056 -0.000025 0.017014 -0.046504 -0.228082 -0.433226 19 H 0.000001 0.000000 0.000041 0.000465 0.008412 0.000757 20 H 0.000000 0.000000 -0.000002 0.000001 0.000084 -0.000014 21 H -0.000000 -0.000000 -0.000000 0.000001 0.000018 -0.000007 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000018 0.000183 23 N 0.000004 -0.000001 0.002680 -0.005548 -0.015718 0.034462 24 O -0.000000 0.000000 -0.000021 0.001417 0.003853 -0.003862 25 O -0.000000 0.000000 -0.001983 0.025533 0.055154 -0.082847 26 H -0.000016 -0.000002 -0.004574 0.032751 0.060481 -0.052200 27 H 0.000112 -0.000654 0.026018 -0.118360 0.497073 -0.078848 28 H -0.000895 0.006181 -0.064384 0.445544 -0.089143 0.023778 29 H 0.405903 -0.052900 0.026934 0.008580 0.002392 -0.000199 30 H 0.413535 -0.032276 -0.046405 -0.009787 -0.002094 -0.001389 31 H 0.411834 -0.030573 -0.054302 0.014560 -0.008904 0.004819 7 8 9 10 11 12 1 C 0.006477 -0.231080 0.000167 0.000476 0.000609 -0.005970 2 O 0.059330 0.102409 -0.007697 -0.000382 0.001461 0.000978 3 C 1.376447 -0.556939 -0.141207 -0.002488 -0.000678 -0.295494 4 C -2.896090 -0.293434 -0.001554 -0.006904 -0.001596 0.556537 5 C -1.848763 -0.417964 -0.002547 0.028600 0.213338 0.914949 6 C -1.993404 0.682486 0.049177 -0.033657 0.314225 0.170465 7 C 14.991720 -2.226245 -0.019788 0.417921 -0.561527 -1.646152 8 C -2.226245 8.083023 0.461617 -0.067349 0.066423 0.275362 9 H -0.019788 0.461617 0.584104 -0.006399 -0.000970 0.000415 10 H 0.417921 -0.067349 -0.006399 0.568945 0.009774 0.005900 11 N -0.561527 0.066423 -0.000970 0.009774 6.952995 0.537983 12 C -1.646152 0.275362 0.000415 0.005900 0.537983 15.601286 13 C 0.476233 0.062371 -0.000442 -0.003200 -0.209748 -7.627018 14 C -0.018412 0.028942 0.000006 0.000586 -0.100739 0.963541 15 C -0.150064 0.014847 0.000002 0.000140 0.008160 0.068990 16 C 0.025025 -0.002399 -0.000001 -0.000048 -0.009184 -0.073195 17 C -0.061493 -0.004714 0.000006 -0.000147 0.078500 0.178455 18 C 0.436408 -0.094054 0.000045 -0.003504 -0.092808 -3.807354 19 H -0.011161 0.001329 -0.000000 0.000204 0.006900 0.014965 20 H -0.000235 0.000026 0.000000 0.000000 -0.000134 0.001902 21 H -0.000023 -0.000001 -0.000000 0.000000 0.000055 0.000520 22 H 0.000018 0.000001 0.000000 0.000000 0.000010 0.011285 23 N 0.020397 -0.003333 -0.000000 0.000010 0.000506 -0.299796 24 O -0.000448 0.000119 -0.000000 0.000000 -0.000798 0.132595 25 O -0.032011 0.002312 -0.000000 -0.000003 0.000439 0.260798 26 H -0.046075 0.003699 -0.000002 0.000231 -0.037251 0.593562 27 H 0.020355 -0.002602 0.000113 -0.000515 -0.003563 0.007142 28 H -0.019822 0.044619 -0.000407 0.000101 -0.000332 0.002018 29 H -0.003727 -0.017142 0.000247 -0.000002 0.000003 0.000009 30 H 0.025500 0.026406 -0.001200 0.000035 0.000010 -0.000182 31 H 0.010638 0.026877 -0.001442 0.000046 -0.000029 0.000147 13 14 15 16 17 18 1 C -0.000317 -0.000100 -0.000019 0.000001 0.000009 -0.000056 2 O 0.000581 -0.000034 -0.000000 0.000001 -0.000004 -0.000025 3 C -0.043049 -0.013039 -0.008398 0.000854 -0.000114 0.017014 4 C -0.228845 -0.006493 0.041470 -0.005554 0.012226 -0.046504 5 C -0.888971 0.000539 0.160320 -0.020168 0.053117 -0.228082 6 C -1.133149 0.076989 -0.245896 0.000282 0.059172 -0.433226 7 C 0.476233 -0.018412 -0.150064 0.025025 -0.061493 0.436408 8 C 0.062371 0.028942 0.014847 -0.002399 -0.004714 -0.094054 9 H -0.000442 0.000006 0.000002 -0.000001 0.000006 0.000045 10 H -0.003200 0.000586 0.000140 -0.000048 -0.000147 -0.003504 11 N -0.209748 -0.100739 0.008160 -0.009184 0.078500 -0.092808 12 C -7.627018 0.963541 0.068990 -0.073195 0.178455 -3.807354 13 C 18.289251 -2.618813 -1.698750 0.022669 -0.779295 1.306297 14 C -2.618813 11.964042 -1.064678 -0.852752 0.629741 -2.606929 15 C -1.698750 -1.064678 10.755861 -0.764416 0.256269 -1.607388 16 C 0.022669 -0.852752 -0.764416 6.277139 -0.069619 1.178260 17 C -0.779295 0.629741 0.256269 -0.069619 7.034870 -1.334178 18 C 1.306297 -2.606929 -1.607388 1.178260 -1.334178 13.313761 19 H -0.028068 -0.008417 0.012118 0.016782 -0.077195 0.407778 20 H 0.041421 -0.002841 0.014280 -0.072986 0.405274 -0.048119 21 H 0.014302 0.021941 -0.043216 0.407528 -0.059753 0.000102 22 H -0.027543 -0.163284 0.511838 -0.002530 0.012602 0.003278 23 N 0.055877 0.066122 -0.063456 -0.020109 0.023804 0.067192 24 O 0.019312 -0.048948 -0.132046 0.098735 -0.000589 -0.065248 25 O -0.275317 -0.037130 0.221135 -0.003699 -0.019193 -0.068830 26 H -0.195456 0.033564 0.024397 -0.001967 -0.007772 -0.098764 27 H -0.018645 0.019264 0.001669 0.000007 -0.000638 -0.009439 28 H -0.000992 0.000086 0.000013 -0.000002 -0.000000 -0.000194 29 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000022 -0.000002 -0.000000 0.000000 0.000001 0.000009 31 H 0.000011 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000000 0.000000 0.000004 -0.000000 2 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 3 C 0.000041 -0.000002 -0.000000 0.000000 0.002680 -0.000021 4 C 0.000465 0.000001 0.000001 -0.000003 -0.005548 0.001417 5 C 0.008412 0.000084 0.000018 -0.000018 -0.015718 0.003853 6 C 0.000757 -0.000014 -0.000007 0.000183 0.034462 -0.003862 7 C -0.011161 -0.000235 -0.000023 0.000018 0.020397 -0.000448 8 C 0.001329 0.000026 -0.000001 0.000001 -0.003333 0.000119 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000204 0.000000 0.000000 0.000000 0.000010 0.000000 11 N 0.006900 -0.000134 0.000055 0.000010 0.000506 -0.000798 12 C 0.014965 0.001902 0.000520 0.011285 -0.299796 0.132595 13 C -0.028068 0.041421 0.014302 -0.027543 0.055877 0.019312 14 C -0.008417 -0.002841 0.021941 -0.163284 0.066122 -0.048948 15 C 0.012118 0.014280 -0.043216 0.511838 -0.063456 -0.132046 16 C 0.016782 -0.072986 0.407528 -0.002530 -0.020109 0.098735 17 C -0.077195 0.405274 -0.059753 0.012602 0.023804 -0.000589 18 C 0.407778 -0.048119 0.000102 0.003278 0.067192 -0.065248 19 H 0.527067 -0.004914 -0.000341 0.000063 0.000009 0.000095 20 H -0.004914 0.573383 -0.005083 -0.000320 0.000372 -0.000006 21 H -0.000341 -0.005083 0.571776 -0.005137 -0.000797 0.000103 22 H 0.000063 -0.000320 -0.005137 0.524961 -0.001878 0.006281 23 N 0.000009 0.000372 -0.000797 -0.001878 6.671242 0.282036 24 O 0.000095 -0.000006 0.000103 0.006281 0.282036 7.872694 25 O 0.000096 -0.000011 0.000076 -0.000166 0.192256 -0.031447 26 H 0.000249 0.000027 -0.000003 0.000015 0.019748 -0.000497 27 H 0.000004 0.000000 -0.000000 0.000000 -0.002439 0.000012 28 H 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000016 0.000112 -0.000895 0.405903 0.413535 2 O 0.000000 -0.000002 -0.000654 0.006181 -0.052900 -0.032276 3 C -0.001983 -0.004574 0.026018 -0.064384 0.026934 -0.046405 4 C 0.025533 0.032751 -0.118360 0.445544 0.008580 -0.009787 5 C 0.055154 0.060481 0.497073 -0.089143 0.002392 -0.002094 6 C -0.082847 -0.052200 -0.078848 0.023778 -0.000199 -0.001389 7 C -0.032011 -0.046075 0.020355 -0.019822 -0.003727 0.025500 8 C 0.002312 0.003699 -0.002602 0.044619 -0.017142 0.026406 9 H -0.000000 -0.000002 0.000113 -0.000407 0.000247 -0.001200 10 H -0.000003 0.000231 -0.000515 0.000101 -0.000002 0.000035 11 N 0.000439 -0.037251 -0.003563 -0.000332 0.000003 0.000010 12 C 0.260798 0.593562 0.007142 0.002018 0.000009 -0.000182 13 C -0.275317 -0.195456 -0.018645 -0.000992 -0.000000 -0.000022 14 C -0.037130 0.033564 0.019264 0.000086 0.000000 -0.000002 15 C 0.221135 0.024397 0.001669 0.000013 0.000000 -0.000000 16 C -0.003699 -0.001967 0.000007 -0.000002 -0.000000 0.000000 17 C -0.019193 -0.007772 -0.000638 -0.000000 -0.000000 0.000001 18 C -0.068830 -0.098764 -0.009439 -0.000194 -0.000000 0.000009 19 H 0.000096 0.000249 0.000004 0.000000 0.000000 0.000000 20 H -0.000011 0.000027 0.000000 0.000000 0.000000 -0.000000 21 H 0.000076 -0.000003 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000166 0.000015 0.000000 0.000000 0.000000 0.000000 23 N 0.192256 0.019748 -0.002439 0.000007 -0.000000 0.000000 24 O -0.031447 -0.000497 0.000012 0.000000 0.000000 0.000000 25 O 7.972577 -0.017401 0.003006 -0.000012 -0.000000 0.000000 26 H -0.017401 0.591562 0.001512 0.000166 0.000000 -0.000000 27 H 0.003006 0.001512 0.560797 -0.006370 -0.000000 -0.000002 28 H -0.000012 0.000166 -0.006370 0.564519 -0.000067 0.000096 29 H -0.000000 0.000000 -0.000000 -0.000067 0.546951 -0.027753 30 H 0.000000 -0.000000 -0.000002 0.000096 -0.027753 0.572225 31 H -0.000000 0.000000 -0.000001 0.000096 -0.027796 -0.050719 31 1 C 0.411834 2 O -0.030573 3 C -0.054302 4 C 0.014560 5 C -0.008904 6 C 0.004819 7 C 0.010638 8 C 0.026877 9 H -0.001442 10 H 0.000046 11 N -0.000029 12 C 0.000147 13 C 0.000011 14 C -0.000000 15 C 0.000000 16 C -0.000000 17 C -0.000000 18 C 0.000001 19 H -0.000000 20 H 0.000000 21 H 0.000000 22 H -0.000000 23 N -0.000000 24 O -0.000000 25 O -0.000000 26 H 0.000000 27 H -0.000001 28 H 0.000096 29 H -0.027796 30 H -0.050719 31 H 0.569664 Mulliken charges: 1 1 C -0.146454 2 O -0.438035 3 C 0.317245 4 C -0.437029 5 C 0.138982 6 C 0.282609 7 C -0.331027 8 C 0.034387 9 H 0.087757 10 H 0.091628 11 N -0.172034 12 C -0.544645 13 C 1.489318 14 C -0.262750 15 C -0.313181 16 C -0.128655 17 C -0.329343 18 C -0.185444 19 H 0.132761 20 H 0.097895 21 H 0.097941 22 H 0.130341 23 N -0.023648 24 O -0.133345 25 O -0.163333 26 H 0.100014 27 H 0.104989 28 H 0.095398 29 H 0.138569 30 H 0.134015 31 H 0.135075 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261205 2 O -0.438035 3 C 0.317245 4 C -0.341631 5 C 0.243972 6 C 0.282609 7 C -0.239399 8 C 0.122144 11 N -0.172034 12 C -0.444631 13 C 1.489318 14 C -0.262750 15 C -0.182840 16 C -0.030714 17 C -0.231448 18 C -0.052682 23 N -0.023648 24 O -0.133345 25 O -0.163333 Electronic spatial extent (au): = 7721.0659 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2979 Y= -4.2270 Z= 0.4947 Tot= 4.4494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4649 YY= -112.0397 ZZ= -114.8656 XY= 8.3515 XZ= 4.2163 YZ= -1.7980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.6585 YY= -8.9163 ZZ= -11.7422 XY= 8.3515 XZ= 4.2163 YZ= -1.7980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.8628 YYY= -26.2416 ZZZ= 2.2208 XYY= 18.9893 XXY= -89.9635 XXZ= 2.1296 XZZ= 4.9948 YZZ= 10.7390 YYZ= -2.5509 XYZ= 0.3888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7237.0640 YYYY= -1362.4978 ZZZZ= -177.6677 XXXY= -17.1178 XXXZ= 149.3717 YYYX= 110.7136 YYYZ= -7.8301 ZZZX= 1.5838 ZZZY= 1.5902 XXYY= -1709.0419 XXZZ= -1566.6376 YYZZ= -273.1647 XXYZ= -40.4896 YYXZ= 17.1515 ZZXY= -26.8921 N-N= 1.280725943432D+03 E-N=-4.604670443260D+03 KE= 8.726246255454D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C14H12N2O3\ESSELMAN\12-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C14H12O3N2 imine p-a o-n C1\\0,1 \C\O,1,1.420915198\C,2,1.36161939,1,118.4664075\C,3,1.399806277,2,115. 784433,1,-179.0354242,0\C,4,1.380698681,3,120.4722266,2,-179.6955822,0 \C,5,1.406110311,4,120.6886204,3,-0.28744692,0\C,6,1.395448968,5,118.2 09659,4,-1.58901211,0\C,3,1.395320565,4,119.5022394,5,1.20628387,0\H,8 ,1.080813366,3,121.1195785,4,179.0603259,0\H,7,1.083006571,8,120.09774 33,3,179.0884972,0\N,6,1.403589872,5,124.4359777,4,-179.4085129,0\C,11 ,1.275442544,6,120.8530339,5,-27.69084458,0\C,12,1.474602822,11,120.36 75395,6,179.4548329,0\C,13,1.404842887,12,124.2697584,11,-169.4455379, 0\C,14,1.390741528,13,122.3946534,12,-175.284408,0\C,15,1.384598066,14 ,119.5492877,13,-1.68441117,0\C,16,1.394080308,15,119.5047257,14,1.024 85086,0\C,13,1.402482699,14,116.4405996,15,0.94926751,0\H,18,1.0815085 73,13,117.3213386,14,-179.0631929,0\H,17,1.083325441,18,119.6324282,13 ,179.5486716,0\H,16,1.082610889,15,119.8728696,14,-178.9253207,0\H,15, 1.080639686,16,121.494509,17,-179.8647653,0\N,14,1.474366784,15,115.88 89987,16,176.8114381,0\O,23,1.225021339,14,117.458646,15,32.10597858,0 \O,23,1.227566356,14,118.0853863,15,-146.5971159,0\H,12,1.088558944,13 ,117.2762518,14,12.27395852,0\H,5,1.08302222,6,120.1450638,7,176.24149 ,0\H,4,1.082886551,5,120.9640276,6,178.9234751,0\H,1,1.087719267,2,105 .8591787,3,-179.9357541,0\H,1,1.094092064,2,111.3211377,3,-61.18890573 ,0\H,1,1.094075185,2,111.3141682,3,61.31080537,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-876.0293778\RMSD=2.660e-09\Dipole=0.8742459,-0.1342 315,-1.5106158\Quadrupole=9.6456099,-9.6666848,0.0210749,-0.1883963,11 .3881436,-2.2866985\PG=C01 [X(C14H12N2O3)]\\@ The archive entry for this job was punched. IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 1 hours 29 minutes 43.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 51.7 seconds. File lengths (MBytes): RWF= 198 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 07:12:03 2026.